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"name": "2-methyl-1-butanol", "iupac_name": "2-methylbutan-1-ol", "smiles": "CCC(C)CO", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.00539, "epsilon_k_ab": 1861.5026680092897 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "kappa_ab": 0.00144, "epsilon_k_ab": 1730.289006796475 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "149-57-5", "name": "2-ethyl hexanoic acid", "iupac_name": "2-ethylhexanoic acid", "smiles": "CCCCC(CC)C(=O)O", "inchi": 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"2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "123-91-1", "name": "1,4-dioxane", "iupac_name": "1,4-dioxane", "smiles": "C1COCCO1", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1634.4955865359593 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-48-5", "name": "2,6-dimethylpyridine", "iupac_name": "2,6-dimethylpyridine", "smiles": "Cc1cccc(C)n1", "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 2142.362280792416 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "98-01-1", "name": "furfural", "iupac_name": "furan-2-carbaldehyde", "smiles": "O=Cc1ccco1", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1720.0064127835508 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1703.5550583563377 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-99-6", "name": "3-methylpyridine", "iupac_name": "3-methylpyridine", "smiles": "Cc1cccnc1", "inchi": "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 2253.039021114567 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "110-86-1", "name": "pyridine", "iupac_name": "pyridine", "smiles": "c1ccncc1", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 2241.2424752928437 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 2087.4098499612346 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "121-44-8", "name": "triethylamine", "iupac_name": 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1463.7341729517632 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "111-43-3", "name": "di-n-propyl ether", "iupac_name": "1-propoxypropane", "smiles": "CCCOCCC", "inchi": "InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1296.875037498349 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "105-54-4", "name": "ethyl butyrate", "iupac_name": "ethyl butanoate", "smiles": "CCCC(=O)OCC", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1655.9229498663356 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-21-4", "name": "acetic acid isopropyl ester", "iupac_name": "propan-2-yl acetate", "smiles": "CC(=O)OC(C)C", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1765.418376028888 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "646-06-0", "name": "1,3-dioxolane", "iupac_name": "1,3-dioxolane", "smiles": "C1COCO1", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1332.5228192057555 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "554-12-1", "name": "methyl propanoate", "iupac_name": "methyl propanoate", "smiles": "CCC(=O)OC", "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1511.6290037703798 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "110-74-7", "name": "formic acid propyl ester", "iupac_name": "propyl formate", "smiles": "CCCOC=O", "inchi": "InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1321.5258761565628 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "model_record": { "kappa_ab": 0.00622, "epsilon_k_ab": 1680.6645735960446 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": 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0.00677, "epsilon_k_ab": 955.4728169918226 } }, { "id1": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" }, "id2": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "model_record": { "kappa_ab": 0.01039, "epsilon_k_ab": 1535.9438584122722 } }, { "id1": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1497.3254650289662 } }, { "id1": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": 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"name": "1-propanol", "iupac_name": "propan-1-ol", "smiles": "CCCO", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" }, "model_record": { "kappa_ab": 0.03853, "epsilon_k_ab": 781.2220521833317 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "model_record": { "kappa_ab": 0.00548, "epsilon_k_ab": 1055.4551676246087 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "7732-18-5", "name": "water", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2" }, "model_record": { "kappa_ab": 0.35319, "epsilon_k_ab": 338.0595180154671 } }, { "id1": { "cas": 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"62781-99-1", "name": "cyclopentyl formate", "iupac_name": "cyclopentyl formate", "smiles": "O=COC1CCCC1", "inchi": "InChI=1S/C6H10O2/c7-5-8-6-3-1-2-4-6/h5-6H,1-4H2" }, "model_record": { "kappa_ab": 0.00178, "epsilon_k_ab": 2019.2399642220996 } }, { "id1": { "cas": "105-37-3", "name": "propanoic acid ethyl ester", "iupac_name": "ethyl propanoate", "smiles": "CCOC(=O)CC", "inchi": "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "110-80-5", "name": "2-ethoxyethanol", "iupac_name": "2-ethoxyethanol", "smiles": "CCOCCO", "inchi": "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" }, "model_record": { "kappa_ab": 0.53446, "epsilon_k_ab": 363.4945803328939 } }, { "id1": { "cas": "123-92-2", "name": "isoamyl acetate", "iupac_name": "3-methylbutyl acetate", "smiles": "CC(=O)OCCC(C)C", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" }, "id2": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.00381, "epsilon_k_ab": 2073.4547464641278 } }, { "id1": { "cas": "123-92-2", "name": "isoamyl acetate", "iupac_name": "3-methylbutyl acetate", "smiles": "CC(=O)OCCC(C)C", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1996.42063251304 } }, { "id1": { "cas": "111-49-9", "name": "hexamethylene imine", "iupac_name": "azepane", "smiles": "C1CCCNCC1", "inchi": "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" }, "id2": { "cas": "111-69-3", "name": "1,4-dicyanobutane", "iupac_name": "hexanedinitrile", "smiles": "N#CCCCCC#N", "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2" }, "model_record": { "kappa_ab": 0.9, "epsilon_k_ab": 1057.2303911503934 } }, { "id1": { "cas": "123-39-7", "name": "n-methylformamide", "iupac_name": "n-methylformamide", "smiles": "CN=CO", "inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" }, "id2": { "cas": "127-19-5", "name": "n,n-dimethylacetamide", "iupac_name": "n,n-dimethylacetamide", "smiles": "CC(=O)N(C)C", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" }, "model_record": { "kappa_ab": 0.9, "epsilon_k_ab": 2191.066165846335 } }, { "id1": { "cas": "123-39-7", "name": "n-methylformamide", "iupac_name": "n-methylformamide", "smiles": "CN=CO", "inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "kappa_ab": 0.9, "epsilon_k_ab": 1068.686475733691 } }, { "id1": { "cas": "123-39-7", "name": "n-methylformamide", "iupac_name": "n-methylformamide", "smiles": "CN=CO", "inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" }, "id2": { "cas": "616-38-6", "name": "carbonic acid dimethyl ester", "iupac_name": "dimethyl carbonate", "smiles": "COC(=O)OC", "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "kappa_ab": 0.9, "epsilon_k_ab": 242.47402475520698 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 114.36200477944772 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 16928.053234234943 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1596.3354132570053 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "589-38-8", "name": "3-hexanone", "iupac_name": "hexan-3-one", "smiles": "CCCC(=O)CC", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1391.4924230860302 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "123-19-3", "name": "4-heptanone", "iupac_name": "heptan-4-one", "smiles": "CCCC(=O)CCC", "inchi": "InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1356.7002869775686 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "628-63-7", "name": "amyl acetate", "iupac_name": "pentyl acetate", "smiles": "CCCCCOC(C)=O", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1226.3610564018193 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1047.385242685569 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1356.6233571154098 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "105-66-8", "name": "butanoic acid propyl ester", "iupac_name": "propyl butanoate", "smiles": "CCCOC(=O)CCC", "inchi": "InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 1189.4583734317603 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "106-31-0", "name": "butyric anhydride", "iupac_name": "butanoyl butanoate", "smiles": "CCCC(=O)OC(=O)CCC", "inchi": "InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3" }, "model_record": { "kappa_ab": 0.30395, "epsilon_k_ab": 879.5164977234448 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.00381, "epsilon_k_ab": 2157.409540769491 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "110-80-5", "name": "2-ethoxyethanol", "iupac_name": "2-ethoxyethanol", "smiles": "CCOCCO", "inchi": "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" }, "model_record": { "kappa_ab": 0.53446, "epsilon_k_ab": 413.3389204730485 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1923.61907885048 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "model_record": { "kappa_ab": 0.00298, "epsilon_k_ab": 2233.0236834483835 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "137-32-6", "name": "2-methyl-1-butanol", "iupac_name": "2-methylbutan-1-ol", "smiles": "CCC(C)CO", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.00539, "epsilon_k_ab": 2140.3560556966822 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "6032-29-7", "name": "2-pentanol", "iupac_name": "pentan-2-ol", "smiles": "CCCC(C)O", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.00314, "epsilon_k_ab": 2269.8750535147306 } }, { "id1": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "id2": { "cas": "149-57-5", "name": "2-ethyl hexanoic acid", "iupac_name": "2-ethylhexanoic acid", "smiles": "CCCCC(CC)C(=O)O", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)" }, "model_record": { "kappa_ab": 0.00982, "epsilon_k_ab": 2158.874782940043 } }, { "id1": { "cas": "57-10-3", "name": "palmitic acid", "iupac_name": "hexadecanoic acid", "smiles": "CCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" }, "id2": { "cas": "628-97-7", "name": "hexadecanoic acid ethyl ester", "iupac_name": "ethyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3" }, "model_record": { "kappa_ab": 0.00241, "epsilon_k_ab": 2907.9652690925323 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "110-80-5", "name": "2-ethoxyethanol", "iupac_name": "2-ethoxyethanol", "smiles": "CCOCCO", "inchi": "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" }, "model_record": { "kappa_ab": 0.53446, "epsilon_k_ab": 184.957741289331 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "112-27-6", "name": "triethylene glycol", "iupac_name": "2-[2-(2-hydroxyethoxy)ethoxy]ethanol", "smiles": "OCCOCCOCCO", "inchi": "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" }, "model_record": { "kappa_ab": 0.00889, "epsilon_k_ab": 2155.0495136937143 } }, { "id1": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "id2": { "cas": "4351-54-6", "name": "cyclohexyl formate", "iupac_name": "cyclohexyl formate", "smiles": "O=COC1CCCCC1", "inchi": "InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2" }, "model_record": { "kappa_ab": 0.00171, "epsilon_k_ab": 1978.4000407731291 } }, { "id1": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "105-68-0", "name": "isoamyl propionate", "iupac_name": "3-methylbutyl propanoate", "smiles": "CCC(=O)OCCC(C)C", "inchi": "InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3" }, "model_record": { "kappa_ab": 0.00381, "epsilon_k_ab": 1697.6014625684977 } }, { "id1": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "106-27-4", "name": 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"epsilon_k_ab": 589.8473075127971 } }, { "id1": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.103, "epsilon_k_ab": 774.9959265711989 } }, { "id1": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "id2": { "cas": "111-46-6", "name": "diethylene glycol", "iupac_name": "2-(2-hydroxyethoxy)ethanol", "smiles": "OCCOCCO", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" }, "model_record": { "kappa_ab": 0.06873, "epsilon_k_ab": 3056.323704965969 } }, { "id1": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" }, "id2": { "cas": "584-02-1", "name": "3-pentanol", "iupac_name": "pentan-3-ol", "smiles": "CCC(O)CC", "inchi": "InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.02702, "epsilon_k_ab": 2054.1489275533795 } }, { "id1": { "cas": "592-84-7", "name": "formic acid butyl ester", "iupac_name": "butyl formate", "smiles": "CCCCOC=O", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3" }, "id2": { "cas": "104-76-7", "name": "2-ethyl-1-hexanol", "iupac_name": "2-ethylhexan-1-ol", "smiles": "CCCCC(CC)CO", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" }, "model_record": { "kappa_ab": 0.00207, "epsilon_k_ab": 1974.1465541498017 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "111-43-3", "name": "di-n-propyl ether", "iupac_name": "1-propoxypropane", "smiles": "CCCOCCC", "inchi": "InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1739.4083295717871 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "110-19-0", "name": "isobutyl acetate", "iupac_name": "2-methylpropyl acetate", "smiles": "CC(=O)OCC(C)C", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1959.30605826901 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 870.2073952238015 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 2085.9272813192238 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "142-92-7", "name": "hexyl acetate", "iupac_name": "hexyl acetate", "smiles": "CCCCCCOC(C)=O", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1976.2635661007444 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "111-13-7", "name": "2-octanone", "iupac_name": "octan-2-one", "smiles": "CCCCCCC(C)=O", "inchi": "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1947.5622835836466 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.00722, "epsilon_k_ab": 1447.379257785642 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "108-21-4", "name": "acetic acid isopropyl ester", "iupac_name": "propan-2-yl acetate", "smiles": "CC(=O)OC(C)C", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" }, "model_record": { "kappa_ab": 0.01854, "epsilon_k_ab": 2484.5533524586813 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "96-33-3", "name": "2-propenoic acid methyl ester", "iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "model_record": { "kappa_ab": 0.01854, "epsilon_k_ab": 2183.3297320737547 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "3852-09-3", "name": "propionic acid,beta-methoxy,methyl ester", "iupac_name": "methyl 3-methoxypropanoate", "smiles": "COCCC(=O)OC", "inchi": "InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3" }, "model_record": { "kappa_ab": 0.01854, "epsilon_k_ab": 2544.5552559964785 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "2998-08-5", "name": "sec-butylacrylate", "iupac_name": "butan-2-yl prop-2-enoate", "smiles": "C=CC(=O)OC(C)CC", "inchi": "InChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h5-6H,2,4H2,1,3H3" }, "model_record": { "kappa_ab": 0.01854, "epsilon_k_ab": 2385.245901848992 } }, { "id1": { "cas": "311-89-7", "name": "perfluorotributylamine", "iupac_name": "1,1,2,2,3,3,4,4,4-nonafluoro-n,n-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" }, "id2": { "cas": "76-05-1", "name": "trifluoroacetic acid", "iupac_name": "2,2,2-trifluoroacetic acid", "smiles": "O=C(O)C(F)(F)F", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" }, "model_record": { "kappa_ab": 0.9, "epsilon_k_ab": 624.7746032417635 } }, { "id1": { "cas": "100-61-8", "name": "n-methylaniline", "iupac_name": "n-methylaniline", "smiles": "CNc1ccccc1", "inchi": "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" }, "id2": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "model_record": { "kappa_ab": 0.09951, "epsilon_k_ab": 1974.565758266584 } }, { "id1": { "cas": "111-43-3", "name": "di-n-propyl ether", "iupac_name": "1-propoxypropane", "smiles": "CCCOCCC", "inchi": "InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3" }, "id2": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "model_record": { "kappa_ab": 0.00239, "epsilon_k_ab": 1971.881289896217 } }, { "id1": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "id2": { "cas": "109-74-0", "name": "butanenitrile", "iupac_name": "butanenitrile", "smiles": "CCCC#N", "inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" }, "model_record": { "kappa_ab": 0.00298, "epsilon_k_ab": 2469.1363609772825 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "95-15-8", "name": "benzo(b)thiophene", "iupac_name": "1-benzothiophene", "smiles": "c1ccc2sccc2c1", "inchi": "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" }, "model_record": { "kappa_ab": 0.00239, "epsilon_k_ab": 2251.4923677403385 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "91-16-7", "name": 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"iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" }, "id2": { "cas": "109-86-4", "name": "2-methoxyethanol", "iupac_name": "2-methoxyethanol", "smiles": "COCCO", "inchi": "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" }, "model_record": { "epsilon_k_ab": 1434.417641676442 } }, { "id1": { "cas": "71-36-3", "name": "1-butanol", "iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" }, "id2": { "cas": "78-83-1", "name": "2-methyl-1-propanol", "iupac_name": "2-methylpropan-1-ol", "smiles": "CC(C)CO", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" }, "model_record": { "epsilon_k_ab": 2243.340546999603 } }, { "id1": { "cas": "71-36-3", "name": "1-butanol", "iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" }, "id2": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": 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"water", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2" }, "id2": { "cas": "6291-84-5", "name": "n-methylpropane-1,3-diamine", "iupac_name": "n'-methylpropane-1,3-diamine", "smiles": "CNCCCN", "inchi": "InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3" }, "model_record": { "epsilon_k_ab": 2116.081724074366 } }, { "id1": { "cas": "74-89-5", "name": "methylamine", "iupac_name": "methanamine", "smiles": "CN", "inchi": "InChI=1S/CH5N/c1-2/h2H2,1H3" }, "id2": { "cas": "74-93-1", "name": "methanethiol", "iupac_name": "methanethiol", "smiles": "CS", "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3" }, "model_record": { "epsilon_k_ab": 613.2837140552468 } }, { "id1": { "cas": "96-41-3", "name": "cyclopentanol", "iupac_name": "cyclopentanol", "smiles": "OC1CCCC1", "inchi": "InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "model_record": { "epsilon_k_ab": 2849.5478518036134 } }, { "id1": { "cas": "123-39-7", "name": "n-methylformamide", "iupac_name": "n-methylformamide", "smiles": "CN=CO", "inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" }, "id2": { "cas": "75-12-7", "name": "formamide", "iupac_name": "formamide", "smiles": "N=CO", "inchi": "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" }, "model_record": { "epsilon_k_ab": 2338.4886351390687 } }, { "id1": { "cas": "56-81-5", "name": "glycerol", "iupac_name": "propane-1,2,3-triol", "smiles": "OCC(O)CO", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" }, "id2": { "cas": "504-63-2", "name": "1,3-propanediol", "iupac_name": "propane-1,3-diol", "smiles": "OCCCO", "inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" }, "model_record": { "epsilon_k_ab": 2287.40029140063 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "model_record": { "epsilon_k_ab": 2168.5751078927174 } }, { "id1": { "cas": "115-18-4", "name": "2-methyl-3-buten-2-ol", "iupac_name": "2-methylbut-3-en-2-ol", "smiles": "C=CC(C)(C)O", "inchi": "InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "epsilon_k_ab": 2467.260138493619 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "142-62-1", "name": "hexanoic acid", "iupac_name": "hexanoic acid", "smiles": "CCCCCC(=O)O", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" }, "model_record": { "epsilon_k_ab": 1985.6373003319352 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "503-74-2", "name": "3-methylbutanoic acid", "iupac_name": "3-methylbutanoic acid", "smiles": "CC(C)CC(=O)O", "inchi": "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" }, "model_record": { "epsilon_k_ab": 2076.3128137316758 } }, { "id1": { "cas": "57-10-3", "name": "palmitic acid", "iupac_name": "hexadecanoic acid", "smiles": "CCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" }, "id2": { "cas": "57-11-4", "name": "stearic acid", "iupac_name": "octadecanoic acid", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" }, "model_record": { "epsilon_k_ab": 3620.659055413296 } }, { "id1": { "cas": "57-10-3", "name": "palmitic acid", "iupac_name": "hexadecanoic acid", "smiles": "CCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" }, "id2": { "cas": "544-63-8", "name": "myristic acid", "iupac_name": "tetradecanoic acid", "smiles": "CCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" }, "model_record": { "epsilon_k_ab": 3985.712354939514 } }, { "id1": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "id2": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "epsilon_k_ab": 2602.856121010659 } }, { "id1": { "cas": "57-11-4", "name": "stearic acid", "iupac_name": "octadecanoic acid", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" }, "id2": { "cas": "544-63-8", "name": "myristic acid", "iupac_name": "tetradecanoic acid", "smiles": "CCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" }, "model_record": { "epsilon_k_ab": 4376.827812333881 } }, { "id1": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "100-61-8", "name": "n-methylaniline", "iupac_name": "n-methylaniline", "smiles": "CNc1ccccc1", "inchi": "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" }, "model_record": { "epsilon_k_ab": 2062.0549085796843 } }, { "id1": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "epsilon_k_ab": 2660.8980579146832 } }, { "id1": { "cas": "142-62-1", "name": "hexanoic acid", "iupac_name": "hexanoic acid", "smiles": "CCCCCC(=O)O", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" }, "id2": { "cas": "124-07-2", "name": "caprylic acid", "iupac_name": "octanoic acid", "smiles": "CCCCCCCC(=O)O", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" }, "model_record": { "epsilon_k_ab": 2782.893825262826 } }, { "id1": { "cas": "142-62-1", "name": "hexanoic acid", "iupac_name": "hexanoic acid", "smiles": "CCCCCC(=O)O", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" }, "id2": { "cas": "109-52-4", "name": "pentanoic acid", "iupac_name": "pentanoic acid", "smiles": "CCCCC(=O)O", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" }, "model_record": { "epsilon_k_ab": 3132.8758129429243 } }, { "id1": { "cas": "142-62-1", "name": "hexanoic acid", "iupac_name": "hexanoic acid", "smiles": "CCCCCC(=O)O", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" }, "id2": { "cas": "111-14-8", "name": "heptanoic acid", "iupac_name": "heptanoic acid", "smiles": "CCCCCCC(=O)O", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" }, "model_record": { "epsilon_k_ab": 3384.018293388662 } }, { "id1": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "id2": { "cas": "504-63-2", "name": "1,3-propanediol", "iupac_name": "propane-1,3-diol", "smiles": "OCCCO", "inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" }, "model_record": { "epsilon_k_ab": 1837.402868523707 } }, { "id1": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "id2": { "cas": "107-88-0", "name": "1,3-butanediol", "iupac_name": "butane-1,3-diol", "smiles": "CC(O)CCO", "inchi": "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3" }, "model_record": { "epsilon_k_ab": 1688.7829439651678 } }, { "id1": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "id2": { "cas": "107-98-2", "name": "1-methoxy-2-propanol", "iupac_name": "1-methoxypropan-2-ol", "smiles": "COCC(C)O", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" }, "model_record": { "epsilon_k_ab": 2279.2093620203764 } }, { "id1": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "id2": { "cas": "112-59-4", "name": "diethylene glycol n-hexyl ether", "iupac_name": "2-(2-hexoxyethoxy)ethanol", "smiles": "CCCCCCOCCOCCO", "inchi": "InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3" }, "model_record": { "epsilon_k_ab": 2496.733173990596 } }, { "id1": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "id2": { "cas": "584-03-2", "name": "1,2-butanediol", "iupac_name": "butane-1,2-diol", "smiles": "CCC(O)CO", "inchi": "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3" }, "model_record": { "epsilon_k_ab": 1504.2518112253051 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "108-91-8", "name": "cyclohexylamine", "iupac_name": "cyclohexanamine", "smiles": "NC1CCCCC1", "inchi": "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" }, "model_record": { "epsilon_k_ab": 2218.910866587451 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "model_record": { "epsilon_k_ab": 2563.556597112881 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "1569-01-3", "name": "1-propoxy-2-propanol", "iupac_name": "1-propoxypropan-2-ol", "smiles": "CCCOCC(C)O", "inchi": "InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3" }, "model_record": { "epsilon_k_ab": 1987.833691446436 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "104-76-7", "name": "2-ethyl-1-hexanol", "iupac_name": "2-ethylhexan-1-ol", "smiles": "CCCCC(CC)CO", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" }, "model_record": { "epsilon_k_ab": 3198.134297524699 } }, { "id1": { "cas": "143-07-7", "name": "lauric acid", "iupac_name": "dodecanoic acid", "smiles": "CCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" }, "id2": { "cas": "544-63-8", "name": "myristic acid", "iupac_name": "tetradecanoic acid", "smiles": "CCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" }, "model_record": { "epsilon_k_ab": 3810.75507043412 } }, { "id1": { "cas": "544-63-8", "name": "myristic acid", "iupac_name": "tetradecanoic acid", "smiles": "CCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" }, "id2": { "cas": "60-33-3", "name": "linoleic acid", "iupac_name": "(9z,12z)-octadeca-9,12-dienoic acid", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O", "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" }, "model_record": { "epsilon_k_ab": 3492.904470528803 } }, { "id1": { "cas": "111-46-6", "name": "diethylene glycol", "iupac_name": "2-(2-hydroxyethoxy)ethanol", "smiles": "OCCOCCO", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" }, "id2": { "cas": "111-42-2", "name": "2,2'-diethanolamine (dea)", "iupac_name": "2-(2-hydroxyethylamino)ethanol", "smiles": "OCCNCCO", "inchi": "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" }, "model_record": { "epsilon_k_ab": 1937.87467163345 } }, { "id1": { "cas": "111-46-6", "name": "diethylene glycol", "iupac_name": "2-(2-hydroxyethoxy)ethanol", "smiles": "OCCOCCO", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" }, "id2": { "cas": "929-06-6", "name": "diglycolamine (dga)", "iupac_name": "2-(2-aminoethoxy)ethanol", "smiles": "NCCOCCO", "inchi": "InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2" }, "model_record": { 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"inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": 0.000808011653848 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.01717723738777 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0036240341291886 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "model_record": { "k_ij": 0.0090029196203324 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "75-28-5", "name": "2-methylpropane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" }, "model_record": { "k_ij": 0.0095330722684297 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "151-67-7", "name": "2-bromo-2-chloro-1,1,1-trifluoroethane", "iupac_name": "2-bromo-2-chloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Br", "inchi": "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 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"name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": -0.0027357789720497 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0225070171296997 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0075224067034093 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "75-18-3", "name": "dimethyl sulfide", "iupac_name": "methylsulfanylmethane", "smiles": "CSC", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" }, "model_record": { "k_ij": -3.8440768901220415e-05 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.0282804487289164 } }, { "id1": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "637-92-3", "name": "ethyl tert-butyl ether (etbe)", "iupac_name": "2-ethoxy-2-methylpropane", "smiles": "CCOC(C)(C)C", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3" }, "model_record": { "k_ij": 0.0070241981375636 } }, { "id1": { "cas": "75-21-8", "name": "ethylene 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"name": "ethylene carbonate", "iupac_name": "1,3-dioxolan-2-one", "smiles": "O=C1OCCO1", "inchi": "InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2" }, "model_record": { "k_ij": -0.041376944317863 } }, { "id1": { "cas": "107-18-6", "name": "2-propen-1-ol", "iupac_name": "prop-2-en-1-ol", "smiles": "C=CCO", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" }, "id2": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0050563168748612 } }, { "id1": { "cas": "107-18-6", "name": "2-propen-1-ol", "iupac_name": "prop-2-en-1-ol", "smiles": "C=CCO", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" }, "id2": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "model_record": { "k_ij": 0.0152911417262831 } }, { "id1": { "cas": "107-18-6", "name": "2-propen-1-ol", "iupac_name": 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"name": "pentanoic acid", "iupac_name": "pentanoic acid", "smiles": "CCCCC(=O)O", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" }, "model_record": { "k_ij": -0.0217610112303812 } }, { "id1": { "cas": "64-18-6", "name": "formic acid", "iupac_name": "formic acid", "smiles": "O=CO", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" }, "id2": { "cas": "75-29-6", "name": "2-chloropropane", "iupac_name": "2-chloropropane", "smiles": "CC(C)Cl", "inchi": "InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3" }, "model_record": { "k_ij": 0.0468839943858504 } }, { "id1": { "cas": "64-18-6", "name": "formic acid", "iupac_name": "formic acid", "smiles": "O=CO", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" }, "id2": { "cas": "107-05-1", "name": "3-chloro-1-propene", "iupac_name": "3-chloroprop-1-ene", "smiles": "C=CCCl", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2" }, "model_record": { "k_ij": 0.0347658697029431 } }, { "id1": { "cas": "64-18-6", "name": "formic acid", "iupac_name": "formic acid", "smiles": "O=CO", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" }, "id2": { "cas": "540-54-5", "name": "1-chloropropane", "iupac_name": "1-chloropropane", "smiles": "CCCCl", "inchi": "InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3" }, "model_record": { "k_ij": 0.0494004116576641 } }, { "id1": { "cas": "64-18-6", "name": "formic acid", "iupac_name": "formic acid", "smiles": "O=CO", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" }, "id2": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "model_record": { "k_ij": -0.0450295883469535 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0035220757581419 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": 0.0247490685159486 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "100-47-0", "name": "benzonitrile", "iupac_name": "benzonitrile", "smiles": "N#Cc1ccccc1", "inchi": "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" }, "model_record": { "k_ij": 0.0008143143071582 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": 0.0053437901227684 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "model_record": { "k_ij": 0.0126141726297103 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "78-93-3", "name": "2-butanone", "iupac_name": "butan-2-one", "smiles": "CCC(C)=O", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0049122159268104 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "156-59-2", "name": "cis-1,2-dichloroethylene", "iupac_name": "(z)-1,2-dichloroethene", "smiles": "Cl/C=C\\Cl", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" }, "model_record": { "k_ij": -0.003969257023258 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "67-66-3", "name": "chloroform", "iupac_name": "chloroform", "smiles": "ClC(Cl)Cl", "inchi": "InChI=1S/CHCl3/c2-1(3)4/h1H" }, "model_record": { "k_ij": -0.0240271137338141 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "110-82-7", "name": "cyclohexane", "iupac_name": "cyclohexane", "smiles": "C1CCCCC1", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" }, "model_record": { "k_ij": 0.0629836518111629 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "124-18-5", "name": "decane", "iupac_name": "decane", "smiles": "CCCCCCCCCC", "inchi": "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": 0.0579800272737799 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "121-69-7", "name": "n,n-dimethylaniline", "iupac_name": "n,n-dimethylaniline", "smiles": "CN(C)c1ccccc1", "inchi": "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" }, "model_record": { "k_ij": 0.0206989107022439 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "156-60-5", "name": "trans-1,2-dichloroethene", "iupac_name": "(e)-1,2-dichloroethene", "smiles": "Cl/C=C/Cl", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0035497686502467 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": "COCOC", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0033396201387031 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "model_record": { "k_ij": -0.0020341975707811 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0520531396837776 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0525569575961771 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0554392988605946 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0476108822227453 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "108-95-2", "name": "phenol", "iupac_name": "phenol", "smiles": "Oc1ccccc1", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" }, "model_record": { "k_ij": -0.0696895253071123 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "model_record": { "k_ij": -0.0013822125855812 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "119-36-8", "name": "salicylic acid methyl ester", "iupac_name": "methyl 2-hydroxybenzoate", "smiles": "COC(=O)c1ccccc1O", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" }, "model_record": { "k_ij": 0.0073932321741922 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "67-68-5", "name": "dimethyl sulfoxide", "iupac_name": "methylsulfinylmethane", "smiles": "CS(C)=O", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" }, "model_record": { "k_ij": -0.0141727544088938 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.030940887094003 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": 0.008322340727242 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.021798025269221 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "79-24-3", "name": "nitroethane", "iupac_name": "1-nitroethane", "smiles": "CC[N+](=O)[O-]", "inchi": "InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" }, "model_record": { "k_ij": -0.0173900358131987 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "462-06-6", "name": "fluorobenzene", "iupac_name": "fluorobenzene", "smiles": "Fc1ccccc1", "inchi": "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": 0.0128372997350067 } }, { "id1": { "cas": "109-94-4", "name": 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"model_record": { "k_ij": -8.80636309516035e-05 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "model_record": { "k_ij": -0.0032733308830022 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "693-02-7", "name": "1-hexyne", "iupac_name": "hex-1-yne", "smiles": "C#CCCCC", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3" }, "model_record": { "k_ij": 0.0099728641950766 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "96-48-0", "name": 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formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "616-45-5", "name": "2-pyrrolidone", "iupac_name": "pyrrolidin-2-one", "smiles": "OC1=NCCC1", "inchi": "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" }, "model_record": { "k_ij": -0.0328466251667056 } }, { "id1": { "cas": "109-94-4", "name": "formic acid ethyl ester", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" }, "id2": { "cas": "93-55-0", "name": "ethyl phenyl ketone", "iupac_name": "1-phenylpropan-1-one", "smiles": "CCC(=O)c1ccccc1", "inchi": "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "model_record": { "k_ij": 0.0022504782164034 } }, { "id1": { "cas": "62-53-3", "name": "aniline", "iupac_name": "aniline", "smiles": "Nc1ccccc1", "inchi": "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" }, "id2": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": 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0.0023043769201633 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "107-06-2", "name": "1,2-dichloroethane", "iupac_name": "1,2-dichloroethane", "smiles": "ClCCCl", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" }, "model_record": { "k_ij": -0.0101695557908363 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "75-09-2", "name": "dichloromethane", "iupac_name": "dichloromethane", "smiles": "ClCCl", "inchi": "InChI=1S/CH2Cl2/c2-1-3/h1H2" }, "model_record": { "k_ij": -0.0317118704365442 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "68-12-2", "name": "n,n-dimethylformamide (dmf)", 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"k_ij": -0.0197119889003149 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "98-01-1", "name": "furfural", "iupac_name": "furan-2-carbaldehyde", "smiles": "O=Cc1ccco1", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" }, "model_record": { "k_ij": -0.0120650671887742 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0402814529585663 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0403648726552124 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": 0.0119158985800494 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "model_record": { "k_ij": 0.0446138010902544 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "592-41-6", "name": "1-hexene", "iupac_name": "hex-1-ene", "smiles": "C=CCCCC", "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3" }, "model_record": { "k_ij": 0.0273473961828534 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": 0.0082916989097486 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "75-52-5", "name": "nitromethane", "iupac_name": "nitromethane", "smiles": "C[N+](=O)[O-]", "inchi": "InChI=1S/CH3NO2/c1-2(3)4/h1H3" }, "model_record": { "k_ij": -0.0468851693614896 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0431312748139945 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "111-66-0", "name": "1-octene", "iupac_name": "oct-1-ene", "smiles": "C=CCCCCCC", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" }, "model_record": { "k_ij": 0.0312903665286702 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0364053196385808 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "model_record": { "k_ij": -0.0081335939983263 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "110-86-1", "name": "pyridine", "iupac_name": "pyridine", "smiles": "c1ccncc1", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" }, "model_record": { "k_ij": -0.0037197725937095 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "67-68-5", "name": "dimethyl sulfoxide", "iupac_name": "methylsulfinylmethane", "smiles": "CS(C)=O", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" }, "model_record": { "k_ij": -0.0101662982834115 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "model_record": { "k_ij": -0.0054972607866496 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0178419880226152 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": 0.0065983847588721 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.017169903756145 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "121-44-8", "name": "triethylamine", "iupac_name": "n,n-diethylethanamine", "smiles": "CCN(CC)CC", "inchi": "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" }, "model_record": { "k_ij": 0.0257966000600696 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "79-01-6", "name": "trichloroethylene", "iupac_name": "1,1,2-trichloroethene", "smiles": "ClC=C(Cl)Cl", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" }, "model_record": { "k_ij": -0.0013100115639227 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-05-4", "name": "vinyl acetate", "iupac_name": "ethenyl acetate", "smiles": "C=COC(C)=O", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" }, "model_record": { "k_ij": -0.0020962391464953 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "106-42-3", "name": "p-xylene", "iupac_name": "1,4-xylene", "smiles": "Cc1ccc(C)cc1", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0282054383690113 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "79-24-3", "name": "nitroethane", "iupac_name": "1-nitroethane", "smiles": "CC[N+](=O)[O-]", "inchi": "InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" }, "model_record": { "k_ij": -0.0350314966221201 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "79-34-5", "name": "1,1,2,2-tetrachloroethane", "iupac_name": "1,1,2,2-tetrachloroethane", "smiles": "ClC(Cl)C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": -0.0371050030669584 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "123-92-2", "name": "isoamyl acetate", "iupac_name": "3-methylbutyl acetate", "smiles": "CC(=O)OCCC(C)C", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" }, "model_record": { "k_ij": 0.0092570990333655 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "127-19-5", "name": "n,n-dimethylacetamide", "iupac_name": "n,n-dimethylacetamide", "smiles": "CC(=O)N(C)C", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" }, "model_record": { "k_ij": -0.0067142818287544 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "k_ij": 0.0016902228351942 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0009310940423139 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "model_record": { "k_ij": 0.0152157047176216 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "110-02-1", "name": "thiophene", "iupac_name": "thiophene", "smiles": "c1ccsc1", "inchi": "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H" }, "model_record": { "k_ij": -0.0010280559760561 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": -0.0039453391228989 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "96-22-0", "name": "3-pentanone", 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acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "123-38-6", "name": "propanal", "iupac_name": "propanal", "smiles": "CCC=O", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" }, "model_record": { "k_ij": -0.0076152792877249 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.035870616036971 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "model_record": { "k_ij": 0.0206837991176355 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "106-89-8", "name": "epichlorohydrin", "iupac_name": "2-(chloromethyl)oxirane", "smiles": "ClCC1CO1", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" }, "model_record": { "k_ij": -0.0156461538248846 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "624-64-6", "name": "trans-2-butene", "iupac_name": "(e)-but-2-ene", "smiles": "C/C=C/C", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" }, "model_record": { "k_ij": 0.0191834003894827 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": 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0.0012446944186716 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "590-18-1", "name": "cis-2-butene", "iupac_name": "(z)-but-2-ene", "smiles": "C/C=C\\C", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" }, "model_record": { "k_ij": 0.0183197694517394 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "75-50-3", "name": "trimethylamine", "iupac_name": "n,n-dimethylmethanamine", "smiles": "CN(C)C", "inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" }, "model_record": { "k_ij": 0.0051308493636083 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": 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acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "74-95-3", "name": "dibromomethane [r30b2]", "iupac_name": "dibromomethane", "smiles": "BrCBr", "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2" }, "model_record": { "k_ij": -0.0092614418990972 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "141-97-9", "name": "ethyl acetoacetate", "iupac_name": "ethyl 3-oxobutanoate", "smiles": "CCOC(=O)CC(C)=O", "inchi": "InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.057276312246122 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "626-67-5", "name": "n-methylpiperidine", "iupac_name": "1-methylpiperidine", "smiles": "CN1CCCCC1", "inchi": 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0.0109134923139388 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": -0.0238944118753434 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0147056332117522 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": 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} }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "108-29-2", "name": "tetrahydro-5-methyl-2-furanone", "iupac_name": "5-methyloxolan-2-one", "smiles": "CC1CCC(=O)O1", "inchi": "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" }, "model_record": { "k_ij": 0.0036249360004985 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0059275095751805 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": 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{ "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "102-09-0", "name": "diphenyl carbonate", "iupac_name": "diphenyl carbonate", "smiles": "O=C(Oc1ccccc1)Oc1ccccc1", "inchi": "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" }, "model_record": { "k_ij": -0.0057155790853757 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "375-03-1", "name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane [hfe347mcc]", "iupac_name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane", "smiles": "COC(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3" }, "model_record": { "k_ij": 0.0047636528440515 } }, { "id1": { "cas": "141-78-6", "name": "ethyl acetate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" }, "id2": { "cas": "406-78-0", "name": "1,1,1,4,4,5,5-heptafluoro-3-oxa-pentane", "iupac_name": "1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane", "smiles": "FC(F)C(F)(F)OCC(F)(F)F", "inchi": "InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2" }, "model_record": { "k_ij": -0.0341968660802981 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "model_record": { "k_ij": 0.0298303390686816 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-86-1", "name": "bromobenzene", "iupac_name": "bromobenzene", "smiles": "Brc1ccccc1", "inchi": "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": 0.0201536929370107 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": 0.023239553023102 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "model_record": { "k_ij": 0.0263526263863033 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "109-65-9", "name": "butyl bromide", "iupac_name": "1-bromobutane", "smiles": "CCCCBr", "inchi": "InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3" }, "model_record": { "k_ij": 0.0185489574301012 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "71-36-3", "name": "1-butanol", "iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": -0.0016324892292853 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "78-93-3", "name": "2-butanone", "iupac_name": "butan-2-one", "smiles": "CCC(C)=O", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0425553259028022 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": 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"inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "model_record": { "k_ij": 0.0170456512573046 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": -1.7142913179489938e-05 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "124-18-5", "name": "decane", "iupac_name": "decane", "smiles": "CCCCCCCCCC", "inchi": "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": 0.0208729389191764 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": 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0.0319657827160445 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "model_record": { "k_ij": -0.0157204475947469 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "model_record": { "k_ij": -0.0142177343068881 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": -0.0812613767961392 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0221834876211792 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0263794233332313 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "67-63-0", "name": "2-propanol", "iupac_name": "propan-2-ol", "smiles": "CC(C)O", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" }, "model_record": { "k_ij": 0.0125703128163227 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "model_record": { "k_ij": 0.0283710949311606 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "592-41-6", "name": "1-hexene", "iupac_name": "hex-1-ene", "smiles": "C=CCCCC", "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3" }, "model_record": { "k_ij": 0.0161060792239613 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "107-83-5", "name": "2-methylpentane", "iupac_name": "2-methylpentane", "smiles": "CCCC(C)C", "inchi": "InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3" }, "model_record": { "k_ij": 0.019128075771891 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "96-14-0", "name": "3-methylpentane", "iupac_name": "3-methylpentane", "smiles": "CCC(C)CC", "inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3" }, "model_record": { "k_ij": 0.021846990222346 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0204535681661359 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0302234038406712 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0160845852568592 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "model_record": { "k_ij": -0.0563795058084952 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "67-68-5", "name": "dimethyl sulfoxide", "iupac_name": "methylsulfinylmethane", "smiles": "CS(C)=O", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" }, "model_record": { "k_ij": -0.0975826745292401 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "model_record": { "k_ij": -0.0060792164320868 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0284408975252975 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0243029025306672 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "127-18-4", "name": "tetrachloroethylene", "iupac_name": "1,1,2,2-tetrachloroethene", "smiles": "ClC(Cl)=C(Cl)Cl", "inchi": "InChI=1S/C2Cl4/c3-1(4)2(5)6" }, "model_record": { "k_ij": 0.0335427696187656 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "71-55-6", "name": "1,1,1-trichloroethane [r140a]", "iupac_name": "1,1,1-trichloroethane", "smiles": "CC(Cl)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": 0.0164628154568121 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "79-01-6", "name": "trichloroethylene", "iupac_name": "1,1,2-trichloroethene", "smiles": "ClC=C(Cl)Cl", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" }, "model_record": { "k_ij": 0.0171504592173482 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-38-3", "name": "m-xylene", "iupac_name": 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}, "model_record": { "k_ij": -0.0871289082846217 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "model_record": { "k_ij": 0.0014122922400938 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "model_record": { "k_ij": 0.006095983042794 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0154997183980658 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "109-73-9", "name": "butylamine", "iupac_name": "butan-1-amine", "smiles": "CCCCN", "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" }, "model_record": { "k_ij": -0.0306150541448583 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" }, "id2": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "model_record": { "k_ij": -0.0460434483781473 } }, { "id1": { "cas": "78-92-2", "name": "2-butanol", "iupac_name": "butan-2-ol", "smiles": "CCC(C)O", "inchi": 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"CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.031024695954431 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": -0.0114256986300984 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "7732-18-5", "name": "water", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2" }, "model_record": { "k_ij": 0.2453507860276912 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": 0.0073364316870839 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "98-86-2", "name": "acetophenone", "iupac_name": "1-phenylethanone", "smiles": "CC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" }, "model_record": { "k_ij": -0.0284317817455201 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "65-85-0", "name": "benzoic acid", "iupac_name": "benzoic acid", "smiles": "O=C(O)c1ccccc1", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" }, "model_record": { "k_ij": 0.0271899280795455 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "616-38-6", "name": "carbonic acid dimethyl ester", "iupac_name": "dimethyl carbonate", "smiles": "COC(=O)OC", "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "k_ij": 0.0078550084593298 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "92-52-4", "name": "biphenyl", "iupac_name": "1,1'-biphenyl", "smiles": "c1ccc(-c2ccccc2)cc1", "inchi": "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" }, "model_record": { "k_ij": -0.0048298970210059 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1842955600669596 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0704310263645748 } }, { "id1": { "cas": "100-51-6", "name": "benzyl alcohol", "iupac_name": "phenylmethanol", "smiles": "OCc1ccccc1", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" }, "id2": { "cas": "120-51-4", "name": "benzyl benzoate", "iupac_name": "benzyl benzoate", "smiles": "O=C(OCc1ccccc1)c1ccccc1", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" }, "model_record": { "k_ij": -0.0254230866324461 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": -0.0028639072443103 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "model_record": { "k_ij": -0.0230679774643498 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "model_record": { "k_ij": -0.0066186609110965 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "109-65-9", "name": "butyl bromide", "iupac_name": "1-bromobutane", "smiles": "CCCCBr", "inchi": "InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3" }, "model_record": { "k_ij": -0.00499155138701 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "71-36-3", "name": "1-butanol", "iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": 0.0256485100002285 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "78-93-3", "name": "2-butanone", "iupac_name": "butan-2-one", "smiles": "CCC(C)=O", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0130877047785945 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "110-82-7", "name": "cyclohexane", "iupac_name": "cyclohexane", "smiles": "C1CCCCC1", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" }, "model_record": { "k_ij": 0.0132611506949135 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "model_record": { "k_ij": 0.0086207026868956 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "124-18-5", "name": "decane", "iupac_name": "decane", "smiles": "CCCCCCCCCC", "inchi": "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": 0.0069041594146236 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "109-89-7", "name": "n,n-diethylamine", "iupac_name": "n-ethylethanamine", "smiles": "CCNCC", "inchi": "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0042747799566835 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "107-06-2", "name": 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"smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0081406125047642 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "model_record": { "k_ij": 0.0304237687601419 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": 0.0396885002407033 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "98-01-1", "name": "furfural", "iupac_name": "furan-2-carbaldehyde", "smiles": "O=Cc1ccco1", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" }, "model_record": { "k_ij": 0.0131390315609004 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0074551221752458 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0065560767732144 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "67-63-0", "name": "2-propanol", "iupac_name": "propan-2-ol", "smiles": "CC(C)O", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" }, "model_record": { "k_ij": 0.0488490654231449 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": 0.0007101463764693 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", 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"InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "model_record": { "k_ij": -0.0017899772615534 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0054679281378386 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-99-6", "name": "3-methylpyridine", "iupac_name": "3-methylpyridine", "smiles": "Cc1cccnc1", "inchi": "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" }, "model_record": { "k_ij": -0.000781790249927 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", 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}, "model_record": { "k_ij": 0.0050049337451212 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "111-66-0", "name": "1-octene", "iupac_name": "oct-1-ene", "smiles": "C=CCCCCCC", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" }, "model_record": { "k_ij": 0.0008196733198182 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "95-48-7", "name": "2-methylphenol", "iupac_name": "2-methylphenol", "smiles": "Cc1ccccc1O", "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" }, "model_record": { "k_ij": -0.0007472186262349 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "106-44-5", "name": "4-methylphenol", "iupac_name": "4-methylphenol", "smiles": "Cc1ccc(O)cc1", "inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" }, "model_record": { "k_ij": 0.0152458273537742 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "model_record": { "k_ij": 0.0139907479417967 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-95-2", "name": "phenol", "iupac_name": "phenol", "smiles": "Oc1ccccc1", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" }, "model_record": { "k_ij": 0.0027040769546718 } }, { "id1": { "cas": "100-41-4", "name": 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"k_ij": 0.0013772460170954 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": -0.00517296621678 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0004638937600801 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "127-18-4", "name": "tetrachloroethylene", 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"iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "model_record": { "k_ij": 0.0217203738171208 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "109-73-9", "name": "butylamine", "iupac_name": "butan-1-amine", "smiles": "CCCCN", "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" }, "model_record": { "k_ij": -0.0025840572872742 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "80-62-6", "name": "methacrylic acid methyl ester", "iupac_name": "methyl 2-methylprop-2-enoate", "smiles": "C=C(C)C(=O)OC", "inchi": "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" }, "model_record": { "k_ij": 0.0167943213565413 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0125470983295131 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "110-80-5", "name": "2-ethoxyethanol", "iupac_name": "2-ethoxyethanol", "smiles": "CCOCCO", "inchi": "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": 0.0181204652942116 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": -0.0173010028265086 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "107-31-3", "name": "methyl formate", "iupac_name": "methyl formate", "smiles": "COC=O", "inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3" }, "model_record": { "k_ij": 0.0449888699076151 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "k_ij": -0.0007277376365098 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "107-41-5", "name": "2-methyl-2,4-pentanediol", "iupac_name": "2-methylpentane-2,4-diol", "smiles": "CC(O)CC(C)(C)O", "inchi": "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0412391144816041 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "Cc1ccccc1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0009441006195086 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", 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"model_record": { "k_ij": 0.0082121165736292 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": 0.0078228392224571 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "1678-91-7", "name": "ethylcyclohexane", "iupac_name": "ethylcyclohexane", "smiles": "CCC1CCCCC1", "inchi": "InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3" }, "model_record": { "k_ij": 0.005543261973292 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "628-63-7", "name": "amyl acetate", "iupac_name": "pentyl acetate", "smiles": "CCCCCOC(C)=O", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0004475957330055 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "91-22-5", "name": "quinoline", "iupac_name": "quinoline", "smiles": "c1ccc2ncccc2c1", "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" }, "model_record": { "k_ij": 0.0166009845956542 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "106-89-8", "name": "epichlorohydrin", "iupac_name": "2-(chloromethyl)oxirane", "smiles": "ClCC1CO1", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" }, "model_record": { "k_ij": -0.0025626411202541 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "616-38-6", "name": "carbonic acid dimethyl ester", "iupac_name": "dimethyl carbonate", "smiles": "COC(=O)OC", "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "k_ij": 0.0388468261430605 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "96-33-3", "name": "2-propenoic acid methyl ester", "iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0244650075068654 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "135-98-8", "name": "sec-butylbenzene", "iupac_name": "butan-2-ylbenzene", "smiles": "CCC(C)c1ccccc1", "inchi": "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0031911833295664 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "77-73-6", "name": "dicyclopentadiene", "iupac_name": "tricyclo[5.2.1.02,6]deca-3,8-diene", "smiles": "C1=CC2C3C=CC(C3)C2C1", "inchi": "InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2" }, "model_record": { "k_ij": 0.0121803650130726 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "model_record": { "k_ij": 0.0005044306095313 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "model_record": { "k_ij": -0.0088142444850233 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "137-32-6", "name": "2-methyl-1-butanol", "iupac_name": "2-methylbutan-1-ol", "smiles": "CCC(C)CO", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": -2.0352791393234874e-05 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "93-89-0", "name": "ethyl benzoate", "iupac_name": "ethyl benzoate", "smiles": "CCOC(=O)c1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "model_record": { "k_ij": 0.0184343943810866 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "629-05-0", "name": "1-octyne", "iupac_name": "oct-1-yne", "smiles": "C#CCCCCCC", "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3" }, "model_record": { "k_ij": -0.0022546390605749 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "123-54-6", "name": "2,4-pentanedione", "iupac_name": "pentane-2,4-dione", "smiles": "CC(=O)CC(C)=O", "inchi": "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0016748985364675 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "142-29-0", "name": "cyclopentene", "iupac_name": "cyclopentene", "smiles": "C1=CCCC1", "inchi": "InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" }, "model_record": { "k_ij": 0.0070144967341895 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1259795543730127 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": 0.0234954431868446 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "78-10-4", "name": "tetraethoxysilane", "iupac_name": "tetraethyl silicate", "smiles": "CCO[Si](OCC)(OCC)OCC", "inchi": "InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3" }, "model_record": { "k_ij": 0.0012873431921272 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": 0.0135290794299854 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "637-92-3", "name": "ethyl tert-butyl ether (etbe)", "iupac_name": "2-ethoxy-2-methylpropane", "smiles": "CCOC(C)(C)C", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3" }, "model_record": { "k_ij": -0.0013609861367447 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "536-78-7", "name": "3-ethylpyridine", "iupac_name": "3-ethylpyridine", "smiles": "CCc1cccnc1", "inchi": "InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3" }, "model_record": { "k_ij": -0.001307442208887 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "60-12-8", "name": "2-phenylethanol", "iupac_name": "2-phenylethanol", "smiles": "OCCc1ccccc1", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" }, "model_record": { "k_ij": -0.0237411996982584 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.011053381328831 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "544-10-5", "name": "1-chlorohexane", "iupac_name": "1-chlorohexane", "smiles": "CCCCCCCl", "inchi": "InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3" }, "model_record": { "k_ij": -0.0025816566914437 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "24800-44-0", "name": "tripropylene glycol", "iupac_name": "2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol", "smiles": "CC(O)COC(C)COC(C)CO", "inchi": "InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3" }, "model_record": { "k_ij": -0.0569409379234966 } }, { "id1": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "5891-21-4", "name": "5-chloro-2-pentanone", "iupac_name": "5-chloropentan-2-one", "smiles": "CC(=O)CCCCl", "inchi": "InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3" }, "model_record": { "k_ij": 0.0112836586317842 } }, { "id1": { "cas": "108-86-1", "name": "bromobenzene", "iupac_name": "bromobenzene", "smiles": "Brc1ccccc1", "inchi": 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"inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" }, "model_record": { "k_ij": 0.0406168718226523 } }, { "id1": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "109-86-4", "name": "2-methoxyethanol", "iupac_name": "2-methoxyethanol", "smiles": "COCCO", "inchi": "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" }, "model_record": { "k_ij": 0.0090841243400964 } }, { "id1": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": 0.0028060894749387 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"smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "model_record": { "k_ij": 0.0022683776656182 } }, { "id1": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "108-95-2", "name": "phenol", "iupac_name": "phenol", "smiles": "Oc1ccccc1", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" }, "model_record": { "k_ij": 0.022805221032763 } }, { "id1": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "75-44-5", "name": "phosgene", "iupac_name": "carbonyl dichloride", "smiles": "O=C(Cl)Cl", "inchi": "InChI=1S/CCl2O/c2-1(3)4" }, "model_record": { "k_ij": 0.0086546283314492 } }, { "id1": { "cas": "108-90-7", "name": "chlorobenzene", "iupac_name": "chlorobenzene", "smiles": "Clc1ccccc1", "inchi": 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"iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": -0.0455086532039747 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "78-93-3", "name": "2-butanone", "iupac_name": "butan-2-one", "smiles": "CCC(C)=O", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" }, "model_record": { "k_ij": 0.001376552282288 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "108-39-4", "name": "3-methylphenol", "iupac_name": "3-methylphenol", "smiles": "Cc1cccc(O)c1", "inchi": "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" }, "model_record": { "k_ij": -0.024842430753761 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": 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"56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": -0.0001838025775875 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": -0.0187974231420592 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "127-18-4", "name": "tetrachloroethylene", "iupac_name": "1,1,2,2-tetrachloroethene", "smiles": "ClC(Cl)=C(Cl)Cl", "inchi": "InChI=1S/C2Cl4/c3-1(4)2(5)6" }, "model_record": { "k_ij": -0.003390402018014 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "71-55-6", "name": "1,1,1-trichloroethane [r140a]", "iupac_name": "1,1,1-trichloroethane", "smiles": "CC(Cl)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0148592042527011 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "79-01-6", "name": "trichloroethylene", "iupac_name": "1,1,2-trichloroethene", "smiles": "ClC=C(Cl)Cl", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" }, "model_record": { "k_ij": -0.0143970452136049 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "79-24-3", "name": "nitroethane", "iupac_name": "1-nitroethane", "smiles": "CC[N+](=O)[O-]", "inchi": "InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" }, "model_record": { "k_ij": 0.0110429849658857 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "79-34-5", "name": "1,1,2,2-tetrachloroethane", "iupac_name": "1,1,2,2-tetrachloroethane", "smiles": "ClC(Cl)C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": -0.030624380310086 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "model_record": { "k_ij": 0.0047963854020599 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "k_ij": -0.0634825450019856 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "100-61-8", "name": "n-methylaniline", "iupac_name": "n-methylaniline", "smiles": "CNc1ccccc1", "inchi": "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" }, "model_record": { "k_ij": -0.0548262813853369 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "124-11-8", "name": "1-nonene", "iupac_name": "non-1-ene", "smiles": "C=CCCCCCCC", "inchi": "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3" }, "model_record": { "k_ij": 0.0020601357275964 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "model_record": { "k_ij": -0.0090722916921848 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": -0.0166148551532308 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "model_record": { "k_ij": -0.0159243244529049 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "123-38-6", "name": "propanal", "iupac_name": "propanal", "smiles": "CCC=O", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" }, "model_record": { "k_ij": 0.0071876604905429 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "model_record": { "k_ij": -0.0009602565136298 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0473408568205676 } }, { "id1": { "cas": "98-95-3", "name": "nitrobenzene", "iupac_name": "nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" }, "id2": { "cas": "538-93-2", "name": "isobutylbenzene", "iupac_name": "2-methylpropylbenzene", "smiles": "CC(C)Cc1ccccc1", "inchi": "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" }, "model_record": { "k_ij": -0.0159414528789589 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": 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"InChI=1S/C18H14/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1-14H" }, "model_record": { "k_ij": 5.017312577949909e-05 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "model_record": { "k_ij": -0.0179560306292922 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "141-43-5", "name": "monoethanolamine", "iupac_name": "2-aminoethanol", "smiles": "NCCO", "inchi": "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" }, "model_record": { "k_ij": -0.0183089132744889 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "model_record": { "k_ij": 0.0289147827981009 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "629-78-7", "name": "heptadecane", "iupac_name": "heptadecane", "smiles": "CCCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" }, "model_record": { "k_ij": 0.0016001978848222 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "617-84-5", "name": "n,n-diethylformamide", "iupac_name": "n,n-diethylformamide", "smiles": "CCN(C=O)CC", "inchi": "InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0036084530014053 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "76-37-9", "name": "2,2,3,3-tetrafluoro-1-propanol", "iupac_name": "2,2,3,3-tetrafluoropropan-1-ol", "smiles": "OCC(F)(F)C(F)F", "inchi": "InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2" }, "model_record": { "k_ij": 0.0678647744549665 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "74-93-1", "name": "methanethiol", "iupac_name": "methanethiol", "smiles": "CS", "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3" }, "model_record": { "k_ij": 0.0066747398396286 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "model_record": { "k_ij": -0.0031111908365186 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "920-66-1", "name": "1,1,1,3,3,3-hexafluoro-2-propanol", "iupac_name": "1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "OC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" }, "model_record": { "k_ij": 0.0308732562633146 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" }, "id2": { "cas": "76-05-1", "name": "trifluoroacetic acid", "iupac_name": "2,2,2-trifluoroacetic acid", "smiles": "O=C(O)C(F)(F)F", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" }, "model_record": { "k_ij": 0.0240289190236136 } }, { "id1": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": 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acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "model_record": { "k_ij": -0.0125760306285232 } }, { "id1": { "cas": "156-59-2", "name": "cis-1,2-dichloroethylene", "iupac_name": "(z)-1,2-dichloroethene", "smiles": "Cl/C=C\\Cl", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": -0.026662021221338 } }, { "id1": { "cas": "156-59-2", "name": "cis-1,2-dichloroethylene", "iupac_name": "(z)-1,2-dichloroethene", "smiles": "Cl/C=C\\Cl", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" }, "id2": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" }, "model_record": { "k_ij": 0.0035927396647064 } }, { "id1": { "cas": "156-59-2", "name": 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"1,1-dichloro-2,2,3,3,3-pentafluoropropane r225ca", "iupac_name": "3,3-dichloro-1,1,1,2,2-pentafluoropropane", "smiles": "FC(F)(F)C(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C3HCl2F5/c4-1(5)2(6,7)3(8,9)10/h1H" }, "model_record": { "k_ij": 1.585803985877137e-05 } }, { "id1": { "cas": "156-59-2", "name": "cis-1,2-dichloroethylene", "iupac_name": "(z)-1,2-dichloroethene", "smiles": "Cl/C=C\\Cl", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" }, "id2": { "cas": "507-55-1", "name": "1,3-dichloro-1,1,2,2,3-pentafluoropropane r225cb", "iupac_name": "1,3-dichloro-1,1,2,2,3-pentafluoropropane", "smiles": "FC(Cl)C(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C3HCl2F5/c4-1(6)2(7,8)3(5,9)10/h1H" }, "model_record": { "k_ij": -0.0073655184220334 } }, { "id1": { "cas": "107-07-3", "name": "2-chloroethanol", "iupac_name": "2-chloroethanol", "smiles": "OCCCl", "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" }, "id2": { "cas": "7732-18-5", "name": "water", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2" }, "model_record": { "k_ij": -0.0005474076709886 } }, { "id1": { "cas": "107-07-3", "name": "2-chloroethanol", "iupac_name": "2-chloroethanol", "smiles": "OCCCl", "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": -0.0114211331661579 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "123-91-1", "name": "1,4-dioxane", "iupac_name": "1,4-dioxane", "smiles": "C1COCCO1", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" }, "model_record": { "k_ij": 0.0089126574075556 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": 0.0334824378276945 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0055971643333541 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0070021344419701 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": -0.004961298284325 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": -0.0059570929978075 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "628-81-9", "name": "ethyl butyl ether", "iupac_name": "1-ethoxybutane", "smiles": "CCCCOCC", "inchi": "InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": -0.0003085215488445 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "646-06-0", "name": "1,3-dioxolane", "iupac_name": "1,3-dioxolane", "smiles": "C1COCO1", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2" }, "model_record": { "k_ij": 0.0121047243138453 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "model_record": { "k_ij": -0.0060044155111414 } }, { "id1": { "cas": "513-36-0", "name": "1-chloro-2-methylpropane", "iupac_name": "1-chloro-2-methylpropane", "smiles": "CC(C)CCl", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": -0.0067484422361139 } }, { "id1": { "cas": "96-29-7", "name": "methyl ethyl ketoxime", "iupac_name": "n-butan-2-ylidenehydroxylamine", "smiles": "CCC(C)=NO", "inchi": "InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3" }, "id2": { "cas": "110-82-7", "name": "cyclohexane", "iupac_name": "cyclohexane", "smiles": "C1CCCCC1", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" }, "model_record": { "k_ij": 0.0176794485507341 } }, { "id1": { "cas": "96-29-7", "name": "methyl ethyl ketoxime", "iupac_name": "n-butan-2-ylidenehydroxylamine", "smiles": "CCC(C)=NO", "inchi": "InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0032223700792698 } }, { "id1": { "cas": "96-29-7", "name": "methyl ethyl ketoxime", "iupac_name": "n-butan-2-ylidenehydroxylamine", "smiles": "CCC(C)=NO", "inchi": "InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": -0.0139671515498688 } }, { "id1": { "cas": "96-29-7", "name": "methyl ethyl ketoxime", "iupac_name": "n-butan-2-ylidenehydroxylamine", "smiles": "CCC(C)=NO", "inchi": "InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3" }, "id2": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0606289429678294 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "110-82-7", "name": "cyclohexane", "iupac_name": "cyclohexane", "smiles": "C1CCCCC1", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" }, "model_record": { "k_ij": 0.0109214988275754 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "model_record": { "k_ij": 0.0046678680922803 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "model_record": { "k_ij": 0.0111096532022341 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "107-06-2", "name": "1,2-dichloroethane", "iupac_name": "1,2-dichloroethane", "smiles": "ClCCCl", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" }, "model_record": { "k_ij": 0.0055004672595892 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "68-12-2", "name": "n,n-dimethylformamide (dmf)", "iupac_name": "n,n-dimethylformamide", "smiles": "CN(C)C=O", "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" }, "model_record": { "k_ij": -0.000297215589137 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "123-91-1", "name": "1,4-dioxane", "iupac_name": "1,4-dioxane", "smiles": "C1COCCO1", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" }, "model_record": { "k_ij": 0.0076507179950207 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": 0.0327149749424922 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0076461197829791 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0075722997262714 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "67-63-0", "name": "2-propanol", "iupac_name": "propan-2-ol", "smiles": "CC(C)O", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" }, "model_record": { "k_ij": 0.0286955772271476 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": -0.0054042959432498 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "model_record": { "k_ij": 0.0058239380971751 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "78-83-1", "name": "2-methyl-1-propanol", "iupac_name": "2-methylpropan-1-ol", "smiles": "CC(C)CO", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0097370558405429 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "75-52-5", "name": "nitromethane", "iupac_name": "nitromethane", "smiles": "C[N+](=O)[O-]", "inchi": "InChI=1S/CH3NO2/c1-2(3)4/h1H3" }, "model_record": { "k_ij": 0.0140583162841691 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0062379598115984 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "71-23-8", "name": "1-propanol", "iupac_name": "propan-1-ol", "smiles": "CCCO", "inchi": 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{ "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "model_record": { "k_ij": -0.0051039398977638 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": -0.0025028550501267 } }, { "id1": { "cas": "109-69-3", "name": "butyl chloride", "iupac_name": "1-chlorobutane", "smiles": "CCCCCl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" }, "id2": { "cas": "628-41-1", "name": "1,4-cyclohexadiene", "iupac_name": 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"model_record": { "k_ij": 0.001701709776137 } }, { "id1": { "cas": "287-92-3", "name": "cyclopentane", "iupac_name": "cyclopentane", "smiles": "C1CCCC1", "inchi": "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" }, "id2": { "cas": "556-67-2", "name": "octamethylcyclotetrasiloxane", "iupac_name": "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane", "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1", "inchi": "InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" }, "model_record": { "k_ij": -0.013645727834786 } }, { "id1": { "cas": "287-92-3", "name": "cyclopentane", "iupac_name": "cyclopentane", "smiles": "C1CCCC1", "inchi": "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" }, "id2": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "model_record": { "k_ij": 0.0106307826077634 } }, { "id1": { "cas": "287-92-3", "name": "cyclopentane", "iupac_name": "cyclopentane", "smiles": 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"model_record": { "k_ij": 0.0219792274304638 } }, { "id1": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0037306071994294 } }, { "id1": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": -8.092876022741221e-06 } }, { "id1": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "id2": { "cas": "98-08-8", "name": 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"model_record": { "k_ij": -0.0144281238738398 } }, { "id1": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "id2": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "model_record": { "k_ij": 0.0066306271948178 } }, { "id1": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "model_record": { "k_ij": -0.0088769817350982 } }, { "id1": { "cas": "110-83-8", "name": "cyclohexene", "iupac_name": "cyclohexene", "smiles": "C1=CCCCC1", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" }, "id2": { "cas": "872-50-4", "name": 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"inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": 0.0054771631291878 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "model_record": { "k_ij": -0.0019189907012902 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": 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"name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": 0.017328302119835 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "96-47-9", "name": "2-methyltetrahydrofuran", "iupac_name": "2-methyloxolane", "smiles": "CC1CCCO1", "inchi": "InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": 0.0186541043241316 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "392-56-3", "name": 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{ "k_ij": -0.0067906356808945 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": -0.0069382459181955 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "628-55-7", "name": "diisobutyl ether", "iupac_name": "2-methyl-1-(2-methylpropoxy)propane", "smiles": "CC(C)COCC(C)C", "inchi": "InChI=1S/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3" }, "model_record": { "k_ij": -0.0027757014019977 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": 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}, "model_record": { "k_ij": 0.1775598070341615 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0293073178649632 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0234413903155925 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": 0.0390806325918394 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "105-46-4", "name": "sec-butyl acetate", "iupac_name": "butan-2-yl acetate", "smiles": "CCC(C)OC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": 0.0206907792957737 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "637-92-3", "name": "ethyl tert-butyl ether (etbe)", "iupac_name": "2-ethoxy-2-methylpropane", "smiles": "CCOC(C)(C)C", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3" }, "model_record": { "k_ij": 0.0065146740927207 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "554-14-3", "name": "2-methyl thiophene", "iupac_name": "2-methylthiophene", "smiles": "Cc1cccs1", "inchi": "InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0155150319615957 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "616-44-4", "name": "3-methyl thiophene", "iupac_name": "3-methylthiophene", "smiles": "Cc1ccsc1", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0144116258999027 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0428593712249864 } }, { "id1": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "2825-82-3", "name": "exo-tricyclo[5.2.1.0(2,6)]decane", "iupac_name": "(1r,2s,6r,7s)-tricyclo[5.2.1.02,6]decane", "smiles": "C1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1", "inchi": "InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8+,9+,10-" }, "model_record": { "k_ij": -0.0137851527625226 } }, { "id1": { "cas": "583-60-8", "name": "2-methylcyclohexanone", "iupac_name": "2-methylcyclohexan-1-one", "smiles": "CC1CCCCC1=O", "inchi": "InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3" }, "id2": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "model_record": { "k_ij": -0.0101842097029317 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "68-12-2", "name": "n,n-dimethylformamide (dmf)", "iupac_name": "n,n-dimethylformamide", "smiles": "CN(C)C=O", "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" }, "model_record": { "k_ij": 0.003487017360761 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": -2.295429184544279e-05 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" }, "model_record": { "k_ij": 0.0704920819111242 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "110-91-8", "name": "morpholine", "iupac_name": "morpholine", "smiles": "C1COCCN1", "inchi": "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" }, "model_record": { "k_ij": 0.0528728043212618 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.00216858780943 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0041741724126501 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.010627216249494 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "110-71-4", "name": "1,2-dimethoxyethane", "iupac_name": "1,2-dimethoxyethane", "smiles": "COCCOC", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0235555146249502 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": 0.0152535107187953 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "6032-29-7", "name": "2-pentanol", "iupac_name": "pentan-2-ol", "smiles": "CCCC(C)O", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0073621652278547 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0081597193204932 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1617697181720219 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "554-14-3", "name": "2-methyl thiophene", "iupac_name": "2-methylthiophene", "smiles": "Cc1cccs1", "inchi": "InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0122958866219943 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "616-44-4", "name": "3-methyl thiophene", "iupac_name": "3-methylthiophene", "smiles": "Cc1ccsc1", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0145113720047821 } }, { "id1": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "109-79-5", "name": "n-butylmercaptan", "iupac_name": "butane-1-thiol", "smiles": "CCCCS", "inchi": "InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": 0.0120011817468506 } }, { "id1": { "cas": "111-44-4", "name": "bis(2-chloroethyl) ether", "iupac_name": "1-chloro-2-(2-chloroethoxy)ethane", "smiles": "ClCCOCCCl", "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" }, "id2": { "cas": "107-06-2", "name": "1,2-dichloroethane", "iupac_name": "1,2-dichloroethane", "smiles": "ClCCCl", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" }, "model_record": { "k_ij": 0.0415284310725489 } }, { "id1": { "cas": "111-44-4", "name": "bis(2-chloroethyl) ether", "iupac_name": "1-chloro-2-(2-chloroethoxy)ethane", "smiles": "ClCCOCCCl", "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0365615476945335 } }, { "id1": { "cas": "111-44-4", "name": "bis(2-chloroethyl) ether", "iupac_name": "1-chloro-2-(2-chloroethoxy)ethane", "smiles": "ClCCOCCCl", "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" }, "id2": { "cas": "75-79-6", "name": "methyltrichlorosilane", "iupac_name": "trichloro(methyl)silane", "smiles": "C[Si](Cl)(Cl)Cl", "inchi": "InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3" }, "model_record": { "k_ij": 0.0214794567095304 } }, { "id1": { "cas": "111-44-4", "name": "bis(2-chloroethyl) ether", "iupac_name": "1-chloro-2-(2-chloroethoxy)ethane", "smiles": "ClCCOCCCl", "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" }, "id2": { "cas": "75-77-4", "name": "trimethylchlorosilane", "iupac_name": "chloro(trimethyl)silane", "smiles": "C[Si](C)(C)Cl", "inchi": "InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3" }, "model_record": { "k_ij": 0.0077034054236299 } }, { "id1": { "cas": "111-44-4", "name": "bis(2-chloroethyl) ether", "iupac_name": "1-chloro-2-(2-chloroethoxy)ethane", "smiles": "ClCCOCCCl", "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" }, "id2": { "cas": "75-78-5", "name": "dichlorodimethylsilane", "iupac_name": "dichloro(dimethyl)silane", "smiles": "C[Si](C)(Cl)Cl", "inchi": "InChI=1S/C2H6Cl2Si/c1-5(2,3)4/h1-2H3" }, "model_record": { "k_ij": 0.018168439010789 } }, { "id1": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" }, "id2": { "cas": "107-06-2", "name": "1,2-dichloroethane", "iupac_name": "1,2-dichloroethane", "smiles": "ClCCCl", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" }, "model_record": { "k_ij": 0.0030265361009743 } }, { "id1": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": -0.0096878963533508 } }, { "id1": { "cas": "142-96-1", "name": "dibutyl ether", "iupac_name": "1-butoxybutane", "smiles": "CCCCOCCCC", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" }, "id2": { "cas": "98-01-1", "name": "furfural", "iupac_name": 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"name": "cyclopentanone", "iupac_name": "cyclopentanone", "smiles": "O=C1CCCC1", "inchi": "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2" }, "model_record": { "k_ij": -0.0203943350676565 } }, { "id1": { "cas": "107-06-2", "name": "1,2-dichloroethane", "iupac_name": "1,2-dichloroethane", "smiles": "ClCCCl", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" }, "id2": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "model_record": { "k_ij": -0.0143846071772722 } }, { "id1": { "cas": "107-06-2", "name": "1,2-dichloroethane", "iupac_name": "1,2-dichloroethane", "smiles": "ClCCCl", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": -0.0331387119397085 } }, { "id1": { "cas": "107-06-2", "name": 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"cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0586261024572661 } }, { "id1": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": "COCOC", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" }, "id2": { "cas": "7732-18-5", "name": "water", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2" }, "model_record": { "k_ij": -0.0239632077364558 } }, { "id1": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": "COCOC", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "model_record": { "k_ij": 0.006480133995263 } }, { "id1": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": 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0.0005087048774314 } }, { "id1": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": "COCOC", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" }, "id2": { "cas": "115-11-7", "name": "isobutylene", "iupac_name": "2-methylprop-1-ene", "smiles": "C=C(C)C", "inchi": "InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3" }, "model_record": { "k_ij": 0.0206819256844104 } }, { "id1": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": "COCOC", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.0139533960712424 } }, { "id1": { "cas": "109-87-5", "name": "dimethoxymethane", "iupac_name": "dimethoxymethane", "smiles": "COCOC", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" }, "id2": { "cas": "74-82-8", "name": 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"model_record": { "k_ij": 0.0035658357254278 } }, { "id1": { "cas": "108-08-7", "name": "2,4-dimethylpentane", "iupac_name": "2,4-dimethylpentane", "smiles": "CC(C)CC(C)C", "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0016370941086121 } }, { "id1": { "cas": "108-08-7", "name": "2,4-dimethylpentane", "iupac_name": "2,4-dimethylpentane", "smiles": "CC(C)CC(C)C", "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": 0.006722293839618 } }, { "id1": { "cas": "108-08-7", "name": "2,4-dimethylpentane", "iupac_name": "2,4-dimethylpentane", "smiles": "CC(C)CC(C)C", "inchi": 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"model_record": { "k_ij": 0.0022574408358774 } }, { "id1": { "cas": "108-08-7", "name": "2,4-dimethylpentane", "iupac_name": "2,4-dimethylpentane", "smiles": "CC(C)CC(C)C", "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0175597582509982 } }, { "id1": { "cas": "108-08-7", "name": "2,4-dimethylpentane", "iupac_name": "2,4-dimethylpentane", "smiles": "CC(C)CC(C)C", "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3" }, "id2": { "cas": "108-05-4", "name": "vinyl acetate", "iupac_name": "ethenyl acetate", "smiles": "C=COC(C)=O", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0516470047303223 } }, { "id1": { "cas": "108-08-7", "name": "2,4-dimethylpentane", "iupac_name": "2,4-dimethylpentane", "smiles": "CC(C)CC(C)C", "inchi": 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"cas": "140-11-4", "name": "acetic acid benzyl ester", "iupac_name": "benzyl acetate", "smiles": "CC(=O)OCc1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" }, "model_record": { "k_ij": -0.0091325771892103 } }, { "id1": { "cas": "100-52-7", "name": "benzaldehyde", "iupac_name": "benzaldehyde", "smiles": "O=Cc1ccccc1", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0613994924751283 } }, { "id1": { "cas": "100-52-7", "name": "benzaldehyde", "iupac_name": "benzaldehyde", "smiles": "O=Cc1ccccc1", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" }, "id2": { "cas": "120-51-4", "name": "benzyl benzoate", "iupac_name": "benzyl benzoate", "smiles": "O=C(OCc1ccccc1)c1ccccc1", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" }, "model_record": { "k_ij": 0.0040458692581867 } }, { "id1": { "cas": "100-52-7", "name": "benzaldehyde", "iupac_name": "benzaldehyde", "smiles": "O=Cc1ccccc1", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" }, "id2": { "cas": "104-55-2", "name": "cinnamaldehyde ", "iupac_name": "(e)-3-phenylprop-2-enal", "smiles": "O=CC=Cc1ccccc1", "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H" }, "model_record": { "k_ij": -0.0058967284662051 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "model_record": { "k_ij": 0.0042571724614197 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": -0.0223228835686645 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "98-01-1", "name": "furfural", "iupac_name": "furan-2-carbaldehyde", "smiles": "O=Cc1ccco1", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" }, "model_record": { "k_ij": -0.0119160886942238 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0198163137869904 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0253023427904391 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": 0.0040517153695457 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -1.9143860593373192e-05 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "98-83-9", "name": "alpha-methyl styrene", "iupac_name": "prop-1-en-2-ylbenzene", "smiles": "C=C(C)c1ccccc1", "inchi": "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3" }, "model_record": { "k_ij": 0.0021910211451185 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0232972717641849 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "111-66-0", "name": "1-octene", "iupac_name": "oct-1-ene", "smiles": "C=CCCCCCC", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" }, "model_record": { "k_ij": 0.0158388963125764 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "95-48-7", "name": "2-methylphenol", "iupac_name": "2-methylphenol", "smiles": "Cc1ccccc1O", "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" }, "model_record": { "k_ij": -0.0671429305079393 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0230971552763699 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "108-95-2", "name": "phenol", "iupac_name": "phenol", "smiles": "Oc1ccccc1", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" }, "model_record": { "k_ij": -0.076216007189139 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "model_record": { "k_ij": -0.0024700596493006 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "110-86-1", "name": "pyridine", "iupac_name": "pyridine", "smiles": "c1ccncc1", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" }, "model_record": { "k_ij": -0.0049980223764059 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0192526191292329 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": -0.0005016577124389 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "121-44-8", "name": "triethylamine", "iupac_name": "n,n-diethylethanamine", "smiles": "CCN(CC)CC", "inchi": "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" }, "model_record": { "k_ij": 0.0047100142681566 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "79-01-6", "name": "trichloroethylene", "iupac_name": "1,1,2-trichloroethene", "smiles": "ClC=C(Cl)Cl", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" }, "model_record": { "k_ij": -0.0131783800823964 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "108-05-4", "name": "vinyl acetate", "iupac_name": "ethenyl acetate", "smiles": "C=COC(C)=O", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0052595312674445 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "123-92-2", "name": "isoamyl acetate", "iupac_name": "3-methylbutyl acetate", "smiles": "CC(=O)OCCC(C)C", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" }, "model_record": { "k_ij": 0.0020175482807833 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "127-19-5", "name": "n,n-dimethylacetamide", "iupac_name": "n,n-dimethylacetamide", "smiles": "CC(=O)N(C)C", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" }, "model_record": { "k_ij": -0.0151911514445019 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "model_record": { "k_ij": -0.0513548620476146 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0011923543395952 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "109-73-9", "name": "butylamine", "iupac_name": "butan-1-amine", "smiles": "CCCCN", "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" }, "model_record": { "k_ij": -0.0335089739971505 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "model_record": { "k_ij": -0.0115061117997108 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "592-84-7", "name": "formic acid butyl ester", "iupac_name": "butyl formate", "smiles": "CCCCOC=O", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3" }, "model_record": { "k_ij": 2.3428740870783037e-05 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "Cc1ccccc1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0047089119450474 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "872-05-9", "name": "1-decene", "iupac_name": "dec-1-ene", "smiles": "C=CCCCCCCCC", "inchi": "InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3" }, "model_record": { "k_ij": 0.0170136534763542 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": 0.0228012367104633 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "model_record": { "k_ij": 0.0062304423422356 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "563-80-4", "name": "methyl isopropyl ketone", "iupac_name": "3-methylbutan-2-one", "smiles": "CC(=O)C(C)C", "inchi": "InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3" }, "model_record": { "k_ij": -0.0012937833099985 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "616-38-6", "name": "carbonic acid dimethyl ester", "iupac_name": "dimethyl carbonate", "smiles": "COC(=O)OC", "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "k_ij": 0.0084973467162136 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0148022169223311 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "629-05-0", "name": "1-octyne", "iupac_name": "oct-1-yne", "smiles": "C#CCCCCCC", "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3" }, "model_record": { "k_ij": 0.0007968840614548 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "120-80-9", "name": "1,2-dihydroxybenzene ", "iupac_name": "benzene-1,2-diol", "smiles": "Oc1ccccc1O", "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" }, "model_record": { "k_ij": -0.0994235674356719 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0683721842275316 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "584-84-9", "name": "2,4-toluene diisocyanate", "iupac_name": "2,4-diisocyanato-1-methylbenzene", "smiles": "Cc1ccc(N=C=O)cc1N=C=O", "inchi": "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" }, "model_record": { "k_ij": 0.0060358119345988 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.01086788575695 } }, { "id1": { "cas": "123-86-4", "name": "butyl acetate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "107-98-2", "name": "1-methoxy-2-propanol", "iupac_name": "1-methoxypropan-2-ol", "smiles": "COCC(C)O", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0129002757462903 } }, { "id1": { "cas": "622-45-7", "name": "cyclohexyl acetate", "iupac_name": "cyclohexyl acetate", "smiles": "CC(=O)OC1CCCCC1", "inchi": "InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0941132626600071 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "model_record": { "k_ij": -0.0188603077571861 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0549679620247771 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0544581381726495 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": 0.0229113303124566 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "model_record": { "k_ij": 0.0620492423614015 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "74-88-4", "name": "methyl iodide", "iupac_name": "iodomethane", "smiles": "CI", "inchi": "InChI=1S/CH3I/c1-2/h1H3" }, "model_record": { "k_ij": 0.0304081882347932 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "592-41-6", "name": "1-hexene", "iupac_name": "hex-1-ene", "smiles": "C=CCCCC", "inchi": 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"id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "106-42-3", "name": "p-xylene", "iupac_name": "1,4-xylene", "smiles": "Cc1ccc(C)cc1", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.057618289828411 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "534-15-6", "name": "1,1-dimethoxyethane", "iupac_name": "1,1-dimethoxyethane", "smiles": "COC(C)OC", "inchi": "InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3" }, "model_record": { "k_ij": 0.0048021551488372 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "123-92-2", "name": "isoamyl acetate", "iupac_name": "3-methylbutyl acetate", "smiles": "CC(=O)OCCC(C)C", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" }, "model_record": { "k_ij": 0.0591336652147631 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "76-13-1", "name": "1,1,2-trichloro-1,2,2-trifluoroethane [r113]", "iupac_name": "1,1,2-trichloro-1,2,2-trifluoroethane", "smiles": "FC(F)(Cl)C(F)(Cl)Cl", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8" }, "model_record": { "k_ij": 0.0261959603867561 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "k_ij": 0.0056047120554933 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0107109199587411 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "109-67-1", "name": "1-pentene", "iupac_name": "pent-1-ene", "smiles": "C=CCCC", "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3" }, "model_record": { "k_ij": 0.0372277331052529 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "80-62-6", "name": "methacrylic acid methyl ester", "iupac_name": "methyl 2-methylprop-2-enoate", "smiles": "C=C(C)C(=O)OC", "inchi": 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"392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "model_record": { "k_ij": 0.0028546859132046 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "123-72-8", "name": "butyraldehyde", "iupac_name": "butanal", "smiles": "CCCC=O", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" }, "model_record": { "k_ij": -1.0438935091998412e-05 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "151-67-7", "name": "2-bromo-2-chloro-1,1,1-trifluoroethane", "iupac_name": "2-bromo-2-chloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Br", "inchi": "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 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acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0029639615864816 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "544-10-5", "name": "1-chlorohexane", "iupac_name": "1-chlorohexane", "smiles": "CCCCCCCl", "inchi": "InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3" }, "model_record": { "k_ij": 0.0279725148613143 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "106-88-7", "name": "1,2-epoxybutane", "iupac_name": "2-ethyloxirane", "smiles": "CCC1CO1", "inchi": "InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3" }, "model_record": { "k_ij": 0.0131083948510904 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "97-64-3", "name": "ethyl lactate", "iupac_name": "ethyl 2-hydroxypropanoate", "smiles": "CCOC(=O)C(C)O", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0169857785852536 } }, { "id1": { "cas": "79-20-9", "name": "methyl acetate", "iupac_name": "methyl acetate", "smiles": "COC(C)=O", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" }, "id2": { "cas": "108-65-6", "name": "1-methoxyisopropylacetate", "iupac_name": "1-methoxypropan-2-yl acetate", "smiles": "COCC(C)OC(C)=O", "inchi": "InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0013164722124428 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "98-01-1", "name": "furfural", "iupac_name": "furan-2-carbaldehyde", "smiles": "O=Cc1ccco1", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" }, "model_record": { "k_ij": -0.0328577227659689 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0258495651721186 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0264814844931573 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "78-78-4", "name": "2-methylbutane", "iupac_name": "2-methylbutane", "smiles": "CCC(C)C", "inchi": "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" }, "model_record": { "k_ij": 0.0228743146926123 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "67-63-0", "name": "2-propanol", "iupac_name": "propan-2-ol", "smiles": "CC(C)O", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" }, "model_record": { "k_ij": -0.0787627794923422 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "model_record": { "k_ij": -0.0105363242020743 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "74-88-4", "name": "methyl iodide", "iupac_name": "iodomethane", "smiles": "CI", "inchi": "InChI=1S/CH3I/c1-2/h1H3" }, "model_record": { "k_ij": 0.0530578878695885 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "592-41-6", "name": "1-hexene", "iupac_name": "hex-1-ene", "smiles": "C=CCCCC", "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3" }, "model_record": { "k_ij": 0.0161120169554192 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" }, "model_record": { "k_ij": -0.1217972776833988 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0305300411232886 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "78-83-1", "name": "2-methyl-1-propanol", "iupac_name": "2-methylpropan-1-ol", "smiles": "CC(C)CO", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0718871283991531 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0392908027926735 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "model_record": { "k_ij": -0.0583791557746149 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "107-87-9", "name": "2-pentanone", "iupac_name": "pentan-2-one", "smiles": "CCCC(C)=O", "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0316595064612852 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "71-23-8", "name": "1-propanol", "iupac_name": "propan-1-ol", "smiles": "CCCO", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" }, "model_record": { "k_ij": -0.0777612939115036 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "model_record": { "k_ij": 0.0069757170253338 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "110-86-1", "name": "pyridine", "iupac_name": "pyridine", "smiles": "c1ccncc1", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" }, "model_record": { "k_ij": -0.1357394528109314 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "100-42-5", "name": "styrene", "iupac_name": "styrene", "smiles": "C=Cc1ccccc1", "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" }, "model_record": { "k_ij": 0.0253642735872715 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "67-68-5", "name": "dimethyl sulfoxide", "iupac_name": "methylsulfinylmethane", "smiles": "CS(C)=O", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" }, "model_record": { "k_ij": -0.2241060218205455 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "model_record": { "k_ij": -0.0857018236739092 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0386609444509205 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": -0.039971134556961 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0407524152661728 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-01-6", "name": "trichloroethylene", "iupac_name": "1,1,2-trichloroethene", "smiles": "ClC=C(Cl)Cl", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" }, "model_record": { "k_ij": 0.0474339121659684 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "108-05-4", "name": "vinyl acetate", "iupac_name": "ethenyl acetate", "smiles": "C=COC(C)=O", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" }, "model_record": { "k_ij": -0.0028218519177572 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "106-42-3", "name": "p-xylene", "iupac_name": "1,4-xylene", "smiles": "Cc1ccc(C)cc1", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.045485434215406 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "628-28-4", "name": "methyl butyl ether", "iupac_name": "1-methoxybutane", "smiles": "CCCCOC", "inchi": "InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": -0.0041661471120605 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "110-71-4", "name": "1,2-dimethoxyethane", "iupac_name": "1,2-dimethoxyethane", "smiles": "COCCOC", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.060992638638559 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "127-19-5", "name": "n,n-dimethylacetamide", "iupac_name": "n,n-dimethylacetamide", "smiles": "CC(=O)N(C)C", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" }, "model_record": { "k_ij": -0.1758347578203799 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "model_record": { "k_ij": 0.0050312347434117 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "k_ij": -0.0205373295722925 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "model_record": { "k_ij": -0.0414461290211531 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0187644747824432 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "105-60-2", "name": "epsilon-caprolactam", "iupac_name": "azepan-2-one", "smiles": "OC1=NCCCCC1", "inchi": "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" }, "model_record": { "k_ij": -0.1130320460361483 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "513-35-9", "name": "2-methyl-2-butene", "iupac_name": "2-methylbut-2-ene", "smiles": "CC=C(C)C", "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3" }, "model_record": { "k_ij": 0.0154719694828269 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": -0.1492273868439182 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0227346165626689 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-16-3", "name": "n-methylacetamide", "iupac_name": "n-methylacetamide", "smiles": "CN=C(C)O", "inchi": "InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)" }, "model_record": { "k_ij": -0.1041519921719659 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "96-47-9", "name": "2-methyltetrahydrofuran", "iupac_name": "2-methyloxolane", "smiles": "CC1CCCO1", "inchi": "InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3" }, "model_record": { "k_ij": 0.0026503496723111 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-11-8", "name": "chloroacetic acid", "iupac_name": "2-chloroacetic acid", "smiles": "O=C(O)CCl", "inchi": "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" }, "model_record": { "k_ij": -0.0364470825570049 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "k_ij": -0.0470781595581299 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "model_record": { "k_ij": -0.0486570759731911 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "4170-30-3", "name": "crotonaldehyde", "iupac_name": "(e)-but-2-enal", "smiles": "CC=CC=O", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3" }, "model_record": { "k_ij": -0.0516400485975506 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "123-72-8", "name": "butyraldehyde", "iupac_name": "butanal", "smiles": "CCCC=O", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" }, "model_record": { "k_ij": -0.0201451082296319 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "140-88-5", "name": "2-propenoic acid ethyl ester", "iupac_name": "ethyl prop-2-enoate", "smiles": "C=CC(=O)OCC", "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3" }, "model_record": { "k_ij": -0.0048349806533447 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "Cc1ccccc1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0419321384895739 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "107-05-1", "name": "3-chloro-1-propene", "iupac_name": "3-chloroprop-1-ene", "smiles": "C=CCCl", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2" }, "model_record": { "k_ij": 0.0244037617134415 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "540-54-5", "name": "1-chloropropane", "iupac_name": "1-chloropropane", "smiles": "CCCCl", "inchi": "InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3" }, "model_record": { "k_ij": 0.0208360993307523 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "111-43-3", "name": "di-n-propyl ether", "iupac_name": "1-propoxypropane", "smiles": "CCCOCCC", "inchi": "InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0031184994988431 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "628-81-9", "name": "ethyl butyl ether", "iupac_name": "1-ethoxybutane", "smiles": "CCCCOCC", "inchi": "InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": -0.0095621992640532 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": 0.0518468214640738 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "98-86-2", "name": "acetophenone", "iupac_name": "1-phenylethanone", "smiles": "CC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" }, "model_record": { "k_ij": -0.0136756788254601 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "110-19-0", "name": "isobutyl acetate", "iupac_name": "2-methylpropyl acetate", "smiles": "CC(=O)OCC(C)C", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -0.026714325723015 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "104-76-7", "name": "2-ethyl-1-hexanol", "iupac_name": "2-ethylhexan-1-ol", "smiles": "CCCCC(CC)CO", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" }, "model_record": { "k_ij": -0.062324025314098 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", 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"InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "k_ij": 1.2759507804826618e-05 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "140-11-4", "name": "acetic acid benzyl ester", "iupac_name": "benzyl acetate", "smiles": "CC(=O)OCc1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" }, "model_record": { "k_ij": 0.0146064638422585 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "79-92-5", "name": "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane", "iupac_name": "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane", "smiles": "C=C1C2CCC(C2)C1(C)C", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" }, "model_record": { "k_ij": 0.0634786367449499 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "model_record": { "k_ij": 0.0008030590479867 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "111-55-7", "name": "ethylene glycol diacetate", "iupac_name": "2-acetyloxyethyl acetate", "smiles": "CC(=O)OCCOC(C)=O", "inchi": "InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.03443462709474 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "591-87-7", "name": "acetic acid 2-propenyl ester", "iupac_name": "prop-2-enyl acetate", "smiles": "C=CCOC(C)=O", "inchi": "InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3" }, "model_record": { "k_ij": -0.0143144243627708 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "76-05-1", "name": "trifluoroacetic acid", "iupac_name": "2,2,2-trifluoroacetic acid", "smiles": "O=C(O)C(F)(F)F", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" }, "model_record": { "k_ij": -0.2033972062723891 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "78-59-1", "name": "3,5,5-trimethyl-2-cyclohexen-1-one", "iupac_name": "3,5,5-trimethylcyclohex-2-en-1-one", "smiles": "CC1=CC(=O)CC(C)(C)C1", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3" }, "model_record": { "k_ij": -0.0218723997177925 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "1656-48-0", "name": "3,3'-oxybispropionitrile", "iupac_name": "3-(2-cyanoethoxy)propanenitrile", "smiles": "N#CCCOCCC#N", "inchi": "InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2" }, "model_record": { "k_ij": 0.0417553402434382 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0587225353245288 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "106-94-5", "name": "propyl bromide", "iupac_name": "1-bromopropane", "smiles": "CCCBr", "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" }, "model_record": { "k_ij": 0.0299979184441965 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "542-10-9", "name": "1,1-ethanediol diacetate", "iupac_name": "1-acetyloxyethyl acetate", "smiles": "CC(=O)OC(C)OC(C)=O", "inchi": "InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3" }, "model_record": { "k_ij": -0.038146902758894 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "model_record": { "k_ij": 0.0312366939474353 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "123-54-6", "name": "2,4-pentanedione", "iupac_name": "pentane-2,4-dione", "smiles": "CC(=O)CC(C)=O", "inchi": "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" }, "model_record": {} }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "142-92-7", "name": "hexyl acetate", "iupac_name": "hexyl acetate", "smiles": "CCCCCCOC(C)=O", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3" }, "model_record": { "k_ij": -0.0272617439742562 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "105-38-4", "name": "vinyl propionate", "iupac_name": "ethenyl propanoate", "smiles": "C=COC(=O)CC", "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3" }, "model_record": { "k_ij": 0.0057894352680072 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "75-87-6", "name": "2,2,2-trichloroacetaldehyde", "iupac_name": "2,2,2-trichloroacetaldehyde", "smiles": "O=CC(Cl)(Cl)Cl", "inchi": "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H" }, "model_record": {} }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0080684444971408 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": -0.0104859313325871 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": "InChI=1S/CO/c1-2" }, "model_record": { "k_ij": -0.1071260420033666 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "540-88-5", "name": "tert-butyl acetate", "iupac_name": "tert-butyl acetate", "smiles": "CC(=O)OC(C)(C)C", "inchi": "InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3" }, "model_record": { "k_ij": -0.0255369343850846 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "105-53-3", "name": "diethyl malonate", "iupac_name": "diethyl propanedioate", "smiles": "CCOC(=O)CC(=O)OCC", "inchi": "InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": -0.0111867080064315 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "123-25-1", "name": "diethyl succinate", "iupac_name": "diethyl butanedioate", "smiles": "CCOC(=O)CCC(=O)OCC", "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": -0.0255272481328712 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.0190480347499754 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "124-12-9", "name": "octanenitrile", "iupac_name": "octanenitrile", "smiles": "CCCCCCCC#N", "inchi": "InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3" }, "model_record": { "k_ij": 0.0158913300421451 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "105-46-4", "name": "sec-butyl acetate", "iupac_name": "butan-2-yl acetate", "smiles": "CCC(C)OC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0279698975936951 } }, { "id1": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(=O)O", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" }, "id2": { "cas": "111-15-9", "name": "ethylene glycol monoethyl ether acetate", "iupac_name": "2-ethoxyethyl acetate", "smiles": 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}, "model_record": { "k_ij": 0.0143763026162035 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "590-01-2", "name": "propanoic acid butyl ester", "iupac_name": "butyl propanoate", "smiles": "CCCCOC(=O)CC", "inchi": "InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": -0.0033855247381993 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "110-71-4", "name": "1,2-dimethoxyethane", "iupac_name": "1,2-dimethoxyethane", "smiles": "COCCOC", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0072311419378314 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": 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"iupac_name": "n,n-dimethylacetamide", "smiles": "CC(=O)N(C)C", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" }, "model_record": { "k_ij": 0.0017386781420885 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "k_ij": 0.0209171102852473 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0071666295227175 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "model_record": { "k_ij": 0.0022069710550422 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "105-67-9", "name": "2,4-dimethylphenol", "iupac_name": "2,4-dimethylphenol", "smiles": "Cc1ccc(O)c(C)c1", "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3" }, "model_record": { "k_ij": 0.0144617604933041 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0013768087033593 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "model_record": { "k_ij": 0.0138688927850477 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "565-59-3", "name": "2,3-dimethylpentane", "iupac_name": "2,3-dimethylpentane", "smiles": "CCC(C)C(C)C", "inchi": "InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3" }, "model_record": { "k_ij": 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"model_record": { "k_ij": 0.0024929440177928 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0898077936551623 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.003849377983247 } }, { "id1": { "cas": "108-20-3", "name": "diisopropyl ether", "iupac_name": "2-propan-2-yloxypropane", "smiles": "CC(C)OC(C)C", "inchi": 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{ "cas": "120-92-3", "name": "cyclopentanone", "iupac_name": "cyclopentanone", "smiles": "O=C1CCCC1", "inchi": "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2" }, "model_record": { "k_ij": -0.0038194510042036 } }, { "id1": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "id2": { "cas": "75-25-2", "name": "tribromomethane [r20b3]", "iupac_name": "bromoform", "smiles": "BrC(Br)Br", "inchi": "InChI=1S/CHBr3/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0113818687296623 } }, { "id1": { "cas": "540-84-1", "name": "2,2,4-trimethylpentane", "iupac_name": "2,2,4-trimethylpentane", "smiles": "CC(C)CC(C)(C)C", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" }, "id2": { "cas": "110-02-1", "name": "thiophene", "iupac_name": "thiophene", "smiles": "c1ccsc1", "inchi": "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H" }, "model_record": { "k_ij": 0.0188881640467897 } }, { "id1": { 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"model_record": { "k_ij": 0.0086860808475656 } }, { "id1": { "cas": "107-83-5", "name": "2-methylpentane", "iupac_name": "2-methylpentane", "smiles": "CCCC(C)C", "inchi": "InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3" }, "id2": { "cas": "994-05-8", "name": "methyl tert-amyl ether (tame)", "iupac_name": "2-methoxy-2-methylbutane", "smiles": "CCC(C)(C)OC", "inchi": "InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3" }, "model_record": { "k_ij": 0.0050179466008699 } }, { "id1": { "cas": "107-83-5", "name": "2-methylpentane", "iupac_name": "2-methylpentane", "smiles": "CCCC(C)C", "inchi": "InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3" }, "id2": { "cas": "592-27-8", "name": "2-methylheptane", "iupac_name": "2-methylheptane", "smiles": "CCCCCC(C)C", "inchi": "InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3" }, "model_record": { "k_ij": -6.177926063336754e-06 } }, { "id1": { "cas": "107-83-5", "name": "2-methylpentane", "iupac_name": "2-methylpentane", "smiles": "CCCC(C)C", "inchi": 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"name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0026513346539399 } }, { "id1": { "cas": "96-14-0", "name": "3-methylpentane", "iupac_name": "3-methylpentane", "smiles": "CCC(C)CC", "inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3" }, "id2": { "cas": "109-99-9", "name": "tetrahydrofuran", "iupac_name": "oxolane", "smiles": "C1CCOC1", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": 0.0128028126728798 } }, { "id1": { "cas": "96-14-0", "name": "3-methylpentane", "iupac_name": "3-methylpentane", "smiles": "CCC(C)CC", "inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0093242452294088 } }, { "id1": { "cas": "96-14-0", "name": "3-methylpentane", "iupac_name": 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"smiles": "CC(=O)CC(C)(C)O", "inchi": "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" }, "id2": { "cas": "141-79-7", "name": "4-methyl-3-penten-2-one", "iupac_name": "4-methylpent-3-en-2-one", "smiles": "CC(=O)C=C(C)C", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3" }, "model_record": { "k_ij": -0.0480303843521087 } }, { "id1": { "cas": "123-42-2", "name": "diacetone alcohol", "iupac_name": "4-hydroxy-4-methylpentan-2-one", "smiles": "CC(=O)CC(C)(C)O", "inchi": "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" }, "id2": { "cas": "78-59-1", "name": "3,5,5-trimethyl-2-cyclohexen-1-one", "iupac_name": "3,5,5-trimethylcyclohex-2-en-1-one", "smiles": "CC1=CC(=O)CC(C)(C)C1", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3" }, "model_record": { "k_ij": -0.0765253603290233 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "108-99-6", "name": "3-methylpyridine", "iupac_name": "3-methylpyridine", "smiles": "Cc1cccnc1", "inchi": "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" }, "model_record": { "k_ij": 0.0017262194123336 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "95-48-7", "name": "2-methylphenol", "iupac_name": "2-methylphenol", "smiles": "Cc1ccccc1O", "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" }, "model_record": { "k_ij": 0.0160885645385421 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "108-95-2", "name": "phenol", "iupac_name": "phenol", "smiles": "Oc1ccccc1", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" }, "model_record": { "k_ij": 0.0246668706882521 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "110-86-1", "name": "pyridine", "iupac_name": "pyridine", "smiles": "c1ccncc1", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" }, "model_record": { "k_ij": 0.0072530738488419 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": -0.0031594287270536 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": -0.0097947630851961 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": 0.0024134585889766 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "model_record": { "k_ij": -0.0063645229822188 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "292-64-8", "name": "cyclooctane", "iupac_name": "cyclooctane", "smiles": "C1CCCCCCC1", "inchi": "InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2" }, "model_record": { "k_ij": 0.0052856913178052 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "91-22-5", "name": "quinoline", "iupac_name": "quinoline", "smiles": "c1ccc2ncccc2c1", "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" }, "model_record": { "k_ij": -0.0013913117697523 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "108-75-8", "name": "2,4,6-trimethylpyridine", "iupac_name": "2,4,6-trimethylpyridine", "smiles": "Cc1cc(C)nc(C)c1", "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" }, "model_record": { "k_ij": 0.0023574578132372 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1497432325212547 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0452048513219405 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": 0.019662708693071 } }, { "id1": { "cas": "104-51-8", "name": "butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" }, "id2": { "cas": "536-78-7", "name": "3-ethylpyridine", "iupac_name": "3-ethylpyridine", "smiles": "CCc1cccnc1", "inchi": "InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3" }, "model_record": { "k_ij": -0.0002519846818696 } }, { "id1": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "id2": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0233645307578783 } }, { "id1": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "id2": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "model_record": { "k_ij": -0.015390158097727 } }, { "id1": { "cas": "108-10-1", "name": "4-methyl-2-pentanone", "iupac_name": "4-methylpentan-2-one", "smiles": "CC(=O)CC(C)C", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": 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"InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" }, "model_record": { "k_ij": -0.0080182616806064 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "75-18-3", "name": "dimethyl sulfide", "iupac_name": "methylsulfanylmethane", "smiles": "CSC", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0174159658077008 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "503-17-3", "name": "2-butyne", "iupac_name": "but-2-yne", "smiles": "CC#CC", "inchi": "InChI=1S/C4H6/c1-3-4-2/h1-2H3" }, "model_record": { "k_ij": 0.0299961032139386 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "model_record": { "k_ij": 0.101006304661285 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": 0.0330835501282738 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "646-31-1", "name": "tetracosane", "iupac_name": "tetracosane", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3" }, "model_record": { "k_ij": -0.0027006856915385 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "1717-00-6", "name": "1,1-dichloro-1-fluoroethane [r141b]", "iupac_name": "1,1-dichloro-1-fluoroethane", "smiles": "CC(F)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": 0.0096013922673272 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "375-03-1", "name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane [hfe347mcc]", "iupac_name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane", "smiles": "COC(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3" }, "model_record": { "k_ij": 0.0631104876070104 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "460-73-1", "name": "1,1,1,3,3-pentafluoropropane [r245fa]", "iupac_name": "1,1,1,3,3-pentafluoropropane", "smiles": "FC(F)CC(F)(F)F", "inchi": "InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2" }, "model_record": { "k_ij": 0.0963866128736569 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "406-78-0", "name": "1,1,1,4,4,5,5-heptafluoro-3-oxa-pentane", "iupac_name": "1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane", "smiles": "FC(F)C(F)(F)OCC(F)(F)F", "inchi": "InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2" }, "model_record": { "k_ij": 0.0872458451747182 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "756-13-8", "name": "dodecafluoro-2-methylpentan-3-one", "iupac_name": "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one", "smiles": "O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18" }, "model_record": { "k_ij": 0.0723723603721614 } }, { "id1": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0716015234276784 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "108-95-2", "name": "phenol", "iupac_name": "phenol", "smiles": "Oc1ccccc1", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" }, "model_record": { "k_ij": -0.0344384188495128 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "71-23-8", "name": "1-propanol", "iupac_name": "propan-1-ol", "smiles": "CCCO", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" }, "model_record": { "k_ij": 0.0081635736061501 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "model_record": { "k_ij": -0.0406090040140504 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "75-15-0", "name": "carbon disulfide", "smiles": "S=C=S", "inchi": "InChI=1S/CS2/c2-1-3" }, "model_record": { "k_ij": 0.0110581895578724 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "67-68-5", "name": "dimethyl sulfoxide", "iupac_name": "methylsulfinylmethane", "smiles": "CS(C)=O", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" }, "model_record": { "k_ij": -0.109899811802388 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "model_record": { "k_ij": 0.0020928693691696 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": 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"id2": { "cas": "71-55-6", "name": "1,1,1-trichloroethane [r140a]", "iupac_name": "1,1,1-trichloroethane", "smiles": "CC(Cl)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0164887743986253 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "79-01-6", "name": "trichloroethylene", "iupac_name": "1,1,2-trichloroethene", "smiles": "ClC=C(Cl)Cl", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" }, "model_record": { "k_ij": 0.003462902574505 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "106-42-3", "name": "p-xylene", "iupac_name": "1,4-xylene", "smiles": "Cc1ccc(C)cc1", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0103537826678674 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "107-02-8", "name": "acrolein", "iupac_name": "prop-2-enal", "smiles": "C=CC=O", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" }, "model_record": { "k_ij": -0.0298139901273367 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "model_record": { "k_ij": -0.0316335934285105 } }, { "id1": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": 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"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "k_ij": 0.0104742803325532 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "model_record": { "k_ij": -0.0411447630755798 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "142-62-1", "name": "hexanoic acid", "iupac_name": "hexanoic acid", "smiles": "CCCCCC(=O)O", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" }, "model_record": { "k_ij": -0.0183397304135232 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0106626272069155 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "589-38-8", "name": "3-hexanone", "iupac_name": "hexan-3-one", "smiles": "CCCC(=O)CC", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0067564288238326 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "123-19-3", "name": "4-heptanone", "iupac_name": "heptan-4-one", "smiles": "CCCC(=O)CCC", "inchi": "InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0065541399884914 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "534-22-5", "name": "2-methylfuran", "iupac_name": "2-methylfuran", "smiles": "Cc1ccco1", "inchi": "InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0181871439318146 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "model_record": { "k_ij": -0.0264397020507058 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "model_record": { "k_ij": 0.0032125957485872 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "123-72-8", "name": "butyraldehyde", "iupac_name": "butanal", "smiles": "CCCC=O", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" }, "model_record": { "k_ij": -0.0097428920035343 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "Cc1ccccc1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0497938684037255 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "109-52-4", "name": "pentanoic acid", "iupac_name": "pentanoic acid", "smiles": "CCCCC(=O)O", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" }, "model_record": { "k_ij": -0.0095088780175619 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": 0.0554050942456939 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "123-38-6", "name": "propanal", "iupac_name": "propanal", "smiles": "CCC=O", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" }, "model_record": { "k_ij": -0.0230260930886628 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "554-12-1", "name": "methyl propanoate", "iupac_name": "methyl propanoate", "smiles": "CCC(=O)OC", "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3" }, "model_record": { "k_ij": 0.0005046556707637 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "model_record": { "k_ij": -0.0112466504914601 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "106-36-5", "name": "propanoic acid propyl ester", "iupac_name": "propyl propanoate", "smiles": "CCCOC(=O)CC", "inchi": "InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0060388003545141 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "76-05-1", "name": "trifluoroacetic acid", "iupac_name": "2,2,2-trifluoroacetic acid", "smiles": "O=C(O)C(F)(F)F", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" }, "model_record": { "k_ij": -0.1486625339008296 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "137-32-6", "name": "2-methyl-1-butanol", "iupac_name": "2-methylbutan-1-ol", "smiles": "CCC(C)CO", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0500406146061991 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "6032-29-7", "name": "2-pentanol", "iupac_name": "pentan-2-ol", "smiles": "CCCC(C)O", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0463891011572756 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0440903038172942 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "106-94-5", "name": "propyl bromide", "iupac_name": "1-bromopropane", "smiles": "CCCBr", "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" }, "model_record": { "k_ij": 0.0334866732697318 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": -0.0639400436220369 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": "InChI=1S/CO/c1-2" }, "model_record": { "k_ij": -0.1154227858516817 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "105-68-0", "name": "isoamyl propionate", "iupac_name": "3-methylbutyl propanoate", "smiles": "CCC(=O)OCCC(C)C", "inchi": "InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3" }, "model_record": { "k_ij": 0.0103580581148043 } }, { "id1": { "cas": "79-09-4", "name": "propionic acid", "iupac_name": "propanoic acid", "smiles": "CCC(=O)O", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" }, "id2": { "cas": "123-62-6", "name": "propionic anhydride", "iupac_name": "propanoyl propanoate", "smiles": "CCC(=O)OC(=O)CC", "inchi": "InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0067555979969104 } }, { "id1": { "cas": "107-03-9", "name": "1-propanethiol", "iupac_name": "propane-1-thiol", "smiles": "CCCS", "inchi": "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": -0.0038057430800066 } }, { "id1": { "cas": "75-56-9", "name": "1,2-propylene oxide", "iupac_name": "2-methyloxirane", "smiles": "CC1CO1", "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" }, "id2": { "cas": "56-23-5", "name": "tetrachloromethane", "iupac_name": "tetrachloromethane", "smiles": "ClC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0093819251779894 } }, { "id1": { "cas": "75-56-9", "name": "1,2-propylene oxide", "iupac_name": "2-methyloxirane", "smiles": "CC1CO1", "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" }, "id2": { "cas": "108-88-3", "name": "toluene", "iupac_name": "toluene", "smiles": "Cc1ccccc1", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" }, "model_record": { "k_ij": 0.0138059271958558 } }, { "id1": { "cas": "75-56-9", "name": "1,2-propylene oxide", "iupac_name": "2-methyloxirane", "smiles": "CC1CO1", "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" }, "id2": { "cas": "110-71-4", "name": "1,2-dimethoxyethane", "iupac_name": "1,2-dimethoxyethane", "smiles": "COCCOC", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0024521040687309 } }, { "id1": { "cas": "75-56-9", "name": "1,2-propylene oxide", "iupac_name": "2-methyloxirane", "smiles": "CC1CO1", "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" }, "id2": { "cas": "513-35-9", "name": "2-methyl-2-butene", "iupac_name": "2-methylbut-2-ene", "smiles": "CC=C(C)C", "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3" }, "model_record": { "k_ij": 0.0188388468519924 } }, { "id1": { "cas": "75-56-9", "name": "1,2-propylene oxide", "iupac_name": "2-methyloxirane", "smiles": "CC1CO1", "inchi": 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0.0321513244402872 } }, { "id1": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "id2": { "cas": "108-85-0", "name": "bromocyclohexane", "iupac_name": "bromocyclohexane", "smiles": "BrC1CCCCC1", "inchi": "InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2" }, "model_record": { "k_ij": 0.0523577486448951 } }, { "id1": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "id2": { "cas": "78-10-4", "name": "tetraethoxysilane", "iupac_name": "tetraethyl silicate", "smiles": "CCO[Si](OCC)(OCC)OCC", "inchi": "InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3" }, "model_record": { "k_ij": 0.0090051692494005 } }, { "id1": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "id2": { "cas": "637-92-3", "name": "ethyl tert-butyl ether (etbe)", "iupac_name": "2-ethoxy-2-methylpropane", "smiles": "CCOC(C)(C)C", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3" }, "model_record": { "k_ij": 0.0113565880513717 } }, { "id1": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0065703892627497 } }, { "id1": { "cas": "75-65-0", "name": "tert-butanol", "iupac_name": "2-methylpropan-2-ol", "smiles": "CC(C)(C)O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" }, "id2": { "cas": "91-16-7", "name": "1,2-dimethoxybenzene", "iupac_name": "1,2-dimethoxybenzene", "smiles": "COc1ccccc1OC", "inchi": "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.018365331208178 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" }, "id2": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "model_record": { "k_ij": 0.0087211715550915 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" }, "id2": { "cas": "112-39-0", "name": "hexadecanoic acid methyl ester", "iupac_name": "methyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": 0.0077216835819332 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" }, "id2": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "model_record": { "k_ij": 0.0366649327207474 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" }, "id2": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "model_record": { "k_ij": 0.0144300478496743 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", 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"model_record": { "k_ij": 0.0145795506218383 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" }, "id2": { "cas": "123-66-0", "name": "hexanoic acid ethyl ester", "iupac_name": "ethyl hexanoate", "smiles": "CCCCCC(=O)OCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0113180614901482 } }, { "id1": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" }, "id2": { "cas": "124-06-1", "name": "tetradecanoic acid ethyl ester", "iupac_name": "ethyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3" }, "model_record": { "k_ij": 0.0155373964631412 } }, { "id1": { "cas": "629-59-4", "name": 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"name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "model_record": { "k_ij": -0.0277356162775082 } }, { "id1": { "cas": "108-05-4", "name": "vinyl acetate", "iupac_name": "ethenyl acetate", "smiles": "C=COC(C)=O", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" }, "id2": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "model_record": { "k_ij": -0.0026545868968975 } }, { "id1": { "cas": "108-05-4", "name": "vinyl acetate", "iupac_name": "ethenyl acetate", "smiles": "C=COC(C)=O", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" }, "id2": { "cas": "109-60-4", "name": "propyl acetate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0015745054100911 } }, { "id1": { "cas": "108-05-4", "name": "vinyl 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"model_record": { "k_ij": 0.049364220991433 } }, { "id1": { "cas": "75-01-4", "name": "vinyl chloride", "iupac_name": "chloroethene", "smiles": "C=CCl", "inchi": "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": -0.0238718160936647 } }, { "id1": { "cas": "75-01-4", "name": "vinyl chloride", "iupac_name": "chloroethene", "smiles": "C=CCl", "inchi": "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" }, "id2": { "cas": "75-35-4", "name": "1,1-dichloroethylene", "iupac_name": "1,1-dichloroethene", "smiles": "C=C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" }, "model_record": { "k_ij": -0.0020693528760498 } }, { "id1": { "cas": "110-71-4", "name": "1,2-dimethoxyethane", "iupac_name": "1,2-dimethoxyethane", "smiles": "COCCOC", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" }, "id2": { "cas": "111-43-3", "name": "di-n-propyl ether", "iupac_name": 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"name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "model_record": { "k_ij": -0.0022459722568815 } }, { "id1": { "cas": "76-13-1", "name": "1,1,2-trichloro-1,2,2-trifluoroethane [r113]", "iupac_name": "1,1,2-trichloro-1,2,2-trifluoroethane", "smiles": "FC(F)(Cl)C(F)(Cl)Cl", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8" }, "id2": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "model_record": { "k_ij": 0.006635349948244 } }, { "id1": { "cas": "76-13-1", "name": "1,1,2-trichloro-1,2,2-trifluoroethane [r113]", "iupac_name": "1,1,2-trichloro-1,2,2-trifluoroethane", "smiles": "FC(F)(Cl)C(F)(Cl)Cl", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8" }, "id2": { "cas": "151-67-7", "name": "2-bromo-2-chloro-1,1,1-trifluoroethane", "iupac_name": 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-0.06532798406579 } }, { "id1": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "id2": { "cas": "107-12-0", "name": "propionitrile", "iupac_name": "propanenitrile", "smiles": "CCC#N", "inchi": "InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3" }, "model_record": { "k_ij": -0.005070238452346 } }, { "id1": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "id2": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "model_record": { "k_ij": -0.1114861522444666 } }, { "id1": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "id2": { "cas": "1656-48-0", "name": "3,3'-oxybispropionitrile", "iupac_name": "3-(2-cyanoethoxy)propanenitrile", "smiles": "N#CCCOCCC#N", "inchi": "InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2" }, "model_record": { "k_ij": -0.0783176523521395 } }, { "id1": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": -0.0802808074470127 } }, { "id1": { "cas": "107-13-1", "name": "acrylonitrile", "iupac_name": "prop-2-enenitrile", "smiles": "C=CC#N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" }, "id2": { "cas": "75-35-4", "name": "1,1-dichloroethylene", "iupac_name": "1,1-dichloroethene", "smiles": "C=C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" }, "model_record": { "k_ij": -0.0271500181432121 } }, { "id1": { "cas": "56-81-5", "name": "glycerol", "iupac_name": "propane-1,2,3-triol", "smiles": "OCC(O)CO", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" }, "id2": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(O)CO", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" }, "model_record": { "k_ij": 0.0203003563829538 } }, { "id1": { "cas": "56-81-5", "name": "glycerol", "iupac_name": "propane-1,2,3-triol", "smiles": "OCC(O)CO", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1215385813620142 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "80-62-6", "name": "methacrylic acid methyl ester", "iupac_name": "methyl 2-methylprop-2-enoate", "smiles": "C=C(C)C(=O)OC", "inchi": "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" }, "model_record": { "k_ij": -0.016475722802464 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": 0.036517753464131 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "97-88-1", "name": "methacrylic acid, butyl ester", "iupac_name": "butyl 2-methylprop-2-enoate", "smiles": "C=C(C)C(=O)OCCCC", "inchi": "InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3" }, "model_record": { "k_ij": -0.0197530797422826 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": 0.0325893513198782 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "1120-21-4", "name": "n-undecane", "iupac_name": "undecane", "smiles": "CCCCCCCCCCC", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" }, "model_record": { "k_ij": 0.0432623884486518 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "75-35-4", "name": "1,1-dichloroethylene", "iupac_name": "1,1-dichloroethene", "smiles": "C=C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" }, "model_record": { "k_ij": 0.0070596950632483 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "2110-78-3", "name": "alpha-hydroxy-isobutyric acid methyl ester", "iupac_name": "methyl 2-hydroxy-2-methylpropanoate", "smiles": "COC(=O)C(C)(C)O", "inchi": "InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3" }, "model_record": { "k_ij": -0.045424915509379 } }, { "id1": { "cas": "79-41-4", "name": "methacrylic acid", "iupac_name": "2-methylprop-2-enoic acid", "smiles": "C=C(C)C(=O)O", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" }, "id2": { "cas": "78-85-3", "name": "methacrolein", "iupac_name": "2-methylprop-2-enal", "smiles": "C=C(C)C=O", "inchi": "InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3" }, "model_record": { "k_ij": -0.024551012646068 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "model_record": { "k_ij": 0.0294764633273839 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "Cc1ccccc1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0359320754252242 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "108-21-4", "name": "acetic acid isopropyl ester", "iupac_name": "propan-2-yl acetate", "smiles": "CC(=O)OC(C)C", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" }, "model_record": { "k_ij": 0.0041210590745844 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "74-87-3", "name": "methyl chloride", "iupac_name": "chloromethane", "smiles": "CCl", "inchi": "InChI=1S/CH3Cl/c1-2/h1H3" }, "model_record": { "k_ij": -0.0036175156484668 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "542-10-9", "name": "1,1-ethanediol diacetate", "iupac_name": "1-acetyloxyethyl acetate", "smiles": "CC(=O)OC(C)OC(C)=O", "inchi": "InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3" }, "model_record": { "k_ij": -0.008261547104253 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "108-22-5", "name": "isopropenyl acetate", "iupac_name": "prop-1-en-2-yl acetate", "smiles": "C=C(C)OC(C)=O", "inchi": "InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3" }, "model_record": { "k_ij": 0.0065096160453411 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.011515878984896 } }, { "id1": { "cas": "108-24-7", "name": "acetic anhydride", "iupac_name": "acetyl acetate", "smiles": "CC(=O)OC(C)=O", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.0380204358835435 } }, { "id1": { "cas": "115-18-4", "name": "2-methyl-3-buten-2-ol", "iupac_name": "2-methylbut-3-en-2-ol", "smiles": "C=CC(C)(C)O", "inchi": "InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3" }, "id2": { "cas": "123-72-8", "name": "butyraldehyde", "iupac_name": "butanal", "smiles": "CCCC=O", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" }, "model_record": { "k_ij": -0.0436791015720899 } }, { "id1": { "cas": "115-18-4", "name": "2-methyl-3-buten-2-ol", "iupac_name": "2-methylbut-3-en-2-ol", "smiles": "C=CC(C)(C)O", "inchi": "InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": -0.049726212776675 } }, { "id1": { "cas": "115-18-4", "name": "2-methyl-3-buten-2-ol", "iupac_name": "2-methylbut-3-en-2-ol", "smiles": "C=CC(C)(C)O", "inchi": "InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3" }, "id2": { "cas": "107-40-4", "name": "2,4,4-trimethyl-2-pentene", "iupac_name": "2,4,4-trimethylpent-2-ene", "smiles": "CC(C)=CC(C)(C)C", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3" }, "model_record": { "k_ij": 0.0236687235296699 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "model_record": { "k_ij": -0.0262869508012064 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "Cc1ccccc1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" }, "model_record": { "k_ij": 0.0067046032954215 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "model_record": { "k_ij": 0.0102665900092201 } }, { "id1": { "cas": "107-92-6", "name": "butyric acid", "iupac_name": "butanoic acid", "smiles": "CCCC(=O)O", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" }, "id2": { "cas": "1120-21-4", "name": "n-undecane", "iupac_name": "undecane", "smiles": "CCCCCCCCCCC", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" }, "model_record": { "k_ij": -0.0023618985814305 } }, { "id1": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "id2": { "cas": "57-10-3", "name": "palmitic acid", "iupac_name": "hexadecanoic acid", "smiles": "CCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" }, "model_record": { "k_ij": -0.0579599863465389 } }, { "id1": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "id2": { "cas": "75-45-6", "name": "chlorodifluoromethane [r22]", "iupac_name": "chloro(difluoro)methane", "smiles": "FC(F)Cl", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0455275947956299 } }, { "id1": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "id2": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0237900614835781 } }, { "id1": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "id2": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "model_record": { "k_ij": 0.0706512631552758 } }, { "id1": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "id2": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "model_record": { "k_ij": 0.0715710858720064 } }, { "id1": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" }, "id2": { "cas": "112-39-0", "name": "hexadecanoic 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"InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0085844247561021 } }, { "id1": { "cas": "75-45-6", "name": "chlorodifluoromethane [r22]", "iupac_name": "chloro(difluoro)methane", "smiles": "FC(F)Cl", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H" }, "id2": { "cas": "374-07-2", "name": "1,1-dichloro tetrafluoro ethane [r114a]", "iupac_name": "1,1-dichloro-1,2,2,2-tetrafluoroethane", "smiles": "FC(F)(F)C(F)(Cl)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(4,5)2(6,7)8" }, "model_record": { "k_ij": 0.0281128954359199 } }, { "id1": { "cas": "75-45-6", "name": "chlorodifluoromethane [r22]", "iupac_name": "chloro(difluoro)methane", "smiles": "FC(F)Cl", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H" }, "id2": { "cas": "143-24-8", "name": "tetraethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane", "smiles": "COCCOCCOCCOCCOC", "inchi": "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": -0.0755331364868902 } }, { "id1": { "cas": "75-45-6", "name": "chlorodifluoromethane [r22]", "iupac_name": "chloro(difluoro)methane", "smiles": "FC(F)Cl", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0064737218576934 } }, { "id1": { "cas": "75-45-6", "name": "chlorodifluoromethane [r22]", "iupac_name": "chloro(difluoro)methane", "smiles": "FC(F)Cl", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H" }, "id2": { "cas": "306-83-2", "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0089001968530209 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "model_record": { "k_ij": 0.0195749119565976 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "model_record": { "k_ij": 0.025705798069875 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-72-9", "name": "chlorotrifluoromethane [r13]", "iupac_name": "chloro(trifluoro)methane", "smiles": "FC(F)(F)Cl", "inchi": "InChI=1S/CClF3/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0243440405945914 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "model_record": { "k_ij": 0.0057557995493796 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-63-8", "name": "trifluorobromomethane [r13b1]", "iupac_name": "bromo(trifluoro)methane", "smiles": "FC(F)(F)Br", "inchi": "InChI=1S/CBrF3/c2-1(3,4)5" }, "model_record": { "k_ij": 3.630140975110615e-05 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-37-6", "name": "1,1-difluoroethane [r152a]", "iupac_name": "1,1-difluoroethane", "smiles": "CC(F)F", "inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3" }, "model_record": { "k_ij": 0.0327100726469917 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0758550077552828 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": -0.0173214699400913 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.012387581514809 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": 0.0120892967670548 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-46-7", "name": "fluoroform [r23]", "iupac_name": "fluoroform", "smiles": "FC(F)F", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0612411720128793 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": 0.0546921998873372 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-69-4", "name": "trichlorofluoromethane [r11]", "iupac_name": "trichloro(fluoro)methane", "smiles": "FC(Cl)(Cl)Cl", "inchi": "InChI=1S/CCl3F/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0069749509380537 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "75-68-3", "name": "1-chloro-1,1-difluoroethane [r142b]", "iupac_name": "1-chloro-1,1-difluoroethane", "smiles": "CC(F)(F)Cl", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": -2.7469997735049484e-05 } }, { "id1": { "cas": "75-71-8", "name": "dichlorodifluoromethane [r12]", "iupac_name": "dichloro(difluoro)methane", "smiles": "FC(F)(Cl)Cl", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0430903932094333 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "model_record": { "k_ij": 0.0020527192165004 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "model_record": { "k_ij": 0.0749603233943413 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0494142612117775 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": 0.0471777859794566 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0813151507343652 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0573717909929652 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "model_record": { "k_ij": 0.0178603297444081 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "116-14-3", "name": "tetrafluoroethylene", "iupac_name": "1,1,2,2-tetrafluoroethene", "smiles": "FC(F)=C(F)F", "inchi": "InChI=1S/C2F4/c3-1(4)2(5)6" }, "model_record": { "k_ij": 0.0015898816748946 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "306-83-2", "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0285649168256211 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "428-59-1", "name": "1,2-epoxy-perfluoropropylene", "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", "smiles": "FC(F)(F)C1(F)OC1(F)F", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" }, "model_record": { "k_ij": 1.4921314681072212e-05 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": 0.012315997446155 } }, { "id1": { "cas": "116-15-4", "name": "perfluoropropylene", "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", "smiles": "FC(F)=C(F)C(F)(F)F", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0088005369712607 } }, { "id1": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "id2": { "cas": "75-43-4", "name": "dichlorofluoromethane [r21]", "iupac_name": "dichloro(fluoro)methane", "smiles": "FC(Cl)Cl", "inchi": "InChI=1S/CHCl2F/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0522553182861536 } }, { "id1": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "id2": { "cas": "2837-89-0", "name": "1-chloro-1,2,2,2-tetrafluoroethane [r124]", "iupac_name": "2-chloro-1,1,1,2-tetrafluoroethane", "smiles": "FC(Cl)C(F)(F)F", "inchi": "InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0163476211959797 } }, { "id1": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "id2": { "cas": "76-19-7", "name": "perfluoropropane [r218]", "iupac_name": "1,1,1,2,2,3,3,3-octafluoropropane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11" }, "model_record": { "k_ij": -0.0212148453207585 } }, { "id1": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "id2": { "cas": "116-14-3", "name": "tetrafluoroethylene", "iupac_name": "1,1,2,2-tetrafluoroethene", "smiles": "FC(F)=C(F)F", "inchi": "InChI=1S/C2F4/c3-1(4)2(5)6" }, "model_record": { "k_ij": 0.0008302864378201 } }, { "id1": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "id2": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": 0.043072673224698 } }, { "id1": { "cas": "115-25-3", "name": "perfluorocyclobutane [rc318]", "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" }, "id2": { "cas": "428-59-1", "name": "1,2-epoxy-perfluoropropylene", "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", "smiles": "FC(F)(F)C1(F)OC1(F)F", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" }, "model_record": { "k_ij": -0.0062521151775863 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "112-39-0", "name": "hexadecanoic acid methyl ester", "iupac_name": "methyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": -0.0032366229887642 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "112-63-0", "name": "(z,z)-9,12-octadecadienoic acid methyl ester", "iupac_name": "methyl (9z,12z)-octadeca-9,12-dienoate", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC", "inchi": "InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-" }, "model_record": { "k_ij": 0.0082249247024814 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "model_record": { "k_ij": 0.0007021372863333 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": 0.0069831598145724 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "36653-82-4", "name": "1-hexadecanol", "iupac_name": "hexadecan-1-ol", "smiles": "CCCCCCCCCCCCCCCCO", "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" }, "model_record": { "k_ij": -0.0039771102959262 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "629-62-9", "name": "pentadecane", "iupac_name": "pentadecane", "smiles": "CCCCCCCCCCCCCCC", "inchi": "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" }, "model_record": { "k_ij": 0.0051109596989143 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.035643974404742 } }, { "id1": { "cas": "124-10-7", "name": "tetradecanoic acid methyl ester", "iupac_name": "methyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": -0.0017241656904246 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "108-93-0", "name": "cyclohexanol", "iupac_name": "cyclohexanol", "smiles": "OC1CCCCC1", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" }, "model_record": { "k_ij": -0.0297524260424567 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "123-51-3", "name": "3-methyl-1-butanol", "iupac_name": "3-methylbutan-1-ol", "smiles": "CC(C)CCO", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0105403830600393 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "872-50-4", "name": "n-methyl-2-pyrrolidone", "iupac_name": "1-methylpyrrolidin-2-one", "smiles": "CN1CCCC1=O", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" }, "model_record": { "k_ij": 0.012668278494634 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "79-16-3", "name": "n-methylacetamide", "iupac_name": "n-methylacetamide", "smiles": "CN=C(C)O", "inchi": "InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)" }, "model_record": { "k_ij": -0.0345623833583165 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "98-86-2", "name": "acetophenone", "iupac_name": "1-phenylethanone", "smiles": "CC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" }, "model_record": { "k_ij": 0.0179296492325132 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "646-06-0", "name": "1,3-dioxolane", "iupac_name": "1,3-dioxolane", "smiles": "C1COCO1", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2" }, "model_record": { "k_ij": 0.0094075627745667 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "827-52-1", "name": "phenylcyclohexane", "iupac_name": "cyclohexylbenzene", "smiles": "c1ccc(C2CCCCC2)cc1", "inchi": "InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2" }, "model_record": { "k_ij": -0.0316668512366238 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", "smiles": "O=C1CCCCC1", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" }, "id2": { "cas": "616-38-6", "name": "carbonic acid dimethyl ester", "iupac_name": "dimethyl carbonate", "smiles": "COC(=O)OC", "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "k_ij": 0.0369706702246127 } }, { "id1": { "cas": "108-94-1", "name": "cyclohexanone", "iupac_name": "cyclohexanone", 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"cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 6.632298882242902 } }, { "id1": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" }, "id2": { "cas": "625-86-5", "name": "2,5-dimethylfuran", "iupac_name": "2,5-dimethylfuran", "smiles": "Cc1ccc(C)o1", "inchi": "InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3" }, "model_record": { "k_ij": -0.0067221263161675 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "model_record": { "k_ij": 0.0419020231425051 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "554-12-1", "name": "methyl propanoate", "iupac_name": "methyl propanoate", "smiles": "CCC(=O)OC", "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0019796078515317 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": 0.0366783375362289 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "696-29-7", "name": "isopropylcyclohexane", "iupac_name": "propan-2-ylcyclohexane", "smiles": "CC(C)C1CCCCC1", "inchi": "InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3" }, "model_record": { "k_ij": 0.054524636464035 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "355-02-2", "name": "perfluoromethylcyclohexane", "iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" }, "model_record": { "k_ij": 0.0151581563749678 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "model_record": { "k_ij": 0.005414292212538 } }, { "id1": { "cas": "392-56-3", "name": "hexafluorobenzene", "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0667813469418444 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": -0.0192650307491427 } }, { "id1": { "cas": "79-10-7", "name": "acrylic acid", "iupac_name": "prop-2-enoic acid", "smiles": "C=CC(=O)O", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" }, "id2": { "cas": "75-35-4", "name": "1,1-dichloroethylene", "iupac_name": "1,1-dichloroethene", "smiles": "C=C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" }, "model_record": { "k_ij": -0.0253756978633692 } }, { "id1": { "cas": "108-91-8", "name": "cyclohexylamine", "iupac_name": "cyclohexanamine", "smiles": "NC1CCCCC1", "inchi": "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" }, "id2": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": 0.004377332392603 } }, { "id1": { "cas": "108-91-8", "name": "cyclohexylamine", "iupac_name": "cyclohexanamine", "smiles": "NC1CCCCC1", "inchi": "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" }, "id2": { "cas": "542-18-7", "name": "chlorocyclohexane", "iupac_name": "chlorocyclohexane", "smiles": "ClC1CCCCC1", "inchi": "InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" }, "model_record": { "k_ij": -0.0160262808560176 } }, { "id1": { "cas": "108-91-8", "name": "cyclohexylamine", "iupac_name": "cyclohexanamine", "smiles": "NC1CCCCC1", "inchi": "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0248466860658632 } }, { "id1": { "cas": "335-57-9", "name": "perfluoro-n-heptane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": 0.0275014214325025 } }, { "id1": { "cas": "565-59-3", "name": "2,3-dimethylpentane", "iupac_name": "2,3-dimethylpentane", "smiles": "CCC(C)C(C)C", "inchi": "InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.0087406623064204 } }, { "id1": { "cas": "565-59-3", "name": "2,3-dimethylpentane", "iupac_name": "2,3-dimethylpentane", "smiles": "CCC(C)C(C)C", "inchi": "InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3" }, "id2": { "cas": "994-05-8", "name": "methyl tert-amyl ether (tame)", "iupac_name": "2-methoxy-2-methylbutane", "smiles": "CCC(C)(C)OC", "inchi": "InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3" }, "model_record": { "k_ij": 0.0074518240018406 } }, { "id1": { "cas": "311-89-7", "name": "perfluorotributylamine", "iupac_name": "1,1,2,2,3,3,4,4,4-nonafluoro-n,n-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" }, "id2": { "cas": "355-42-0", "name": "perfluorohexane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" }, "model_record": { "k_ij": 0.0038638759646279 } }, { "id1": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "id2": { "cas": "109-52-4", "name": "pentanoic acid", "iupac_name": "pentanoic acid", "smiles": "CCCCC(=O)O", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" }, "model_record": { "k_ij": -0.0096088179494625 } }, { "id1": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "id2": { "cas": "104-76-7", "name": "2-ethyl-1-hexanol", "iupac_name": "2-ethylhexan-1-ol", "smiles": "CCCCC(CC)CO", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0848262926125385 } }, { "id1": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "id2": { "cas": "106-89-8", "name": "epichlorohydrin", "iupac_name": "2-(chloromethyl)oxirane", "smiles": "ClCC1CO1", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" }, "model_record": { "k_ij": 0.0207777719229207 } }, { "id1": { "cas": "79-31-2", "name": "2-methylpropanoic acid", "iupac_name": "2-methylpropanoic acid", "smiles": "CC(C)C(=O)O", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" }, "id2": { "cas": "75-91-2", "name": "tert.butyl hydroperoxide", "iupac_name": "2-hydroperoxy-2-methylpropane", "smiles": "CC(C)(C)OO", "inchi": "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" }, "model_record": { "k_ij": 0.058462240759084 } }, { "id1": { "cas": "107-41-5", "name": "2-methyl-2,4-pentanediol", "iupac_name": "2-methylpentane-2,4-diol", "smiles": "CC(O)CC(C)(C)O", "inchi": "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" }, "id2": { "cas": "1678-91-7", "name": "ethylcyclohexane", "iupac_name": "ethylcyclohexane", "smiles": "CCC1CCCCC1", "inchi": "InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3" }, "model_record": { "k_ij": -0.0325858842345025 } }, { "id1": { "cas": "107-41-5", "name": "2-methyl-2,4-pentanediol", "iupac_name": "2-methylpentane-2,4-diol", "smiles": "CC(O)CC(C)(C)O", "inchi": "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" }, "id2": { "cas": "110-63-4", "name": "1,4-butanediol", "iupac_name": "butane-1,4-diol", "smiles": "OCCCCO", "inchi": "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2" }, "model_record": { "k_ij": -0.011330853781609 } }, { "id1": { "cas": "4170-30-3", "name": "crotonaldehyde", "iupac_name": "(e)-but-2-enal", "smiles": "CC=CC=O", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3" }, "id2": { "cas": "123-72-8", "name": "butyraldehyde", "iupac_name": "butanal", "smiles": "CCCC=O", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" }, "model_record": { "k_ij": -0.0188640481874824 } }, { "id1": { "cas": "4170-30-3", "name": "crotonaldehyde", "iupac_name": "(e)-but-2-enal", "smiles": "CC=CC=O", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3" }, "id2": { "cas": "123-63-7", "name": "2,4,6-trimethyl-1,3,5-trioxane", 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"model_record": { "k_ij": -0.0064379863738796 } }, { "id1": { "cas": "93-58-3", "name": "benzoic acid methyl ester", "iupac_name": "methyl benzoate", "smiles": "COC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0822735802314515 } }, { "id1": { "cas": "93-58-3", "name": "benzoic acid methyl ester", "iupac_name": "methyl benzoate", "smiles": "COC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": -0.0010966442880431 } }, { "id1": { "cas": "93-58-3", "name": "benzoic acid methyl ester", "iupac_name": "methyl benzoate", "smiles": "COC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3" }, 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}, "id2": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": 0.1045044021210954 } }, { "id1": { "cas": "75-28-5", "name": "2-methylpropane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0908253407573898 } }, { "id1": { "cas": "75-28-5", "name": "2-methylpropane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" }, "id2": { "cas": "2314-97-8", "name": "iodotrifluoromethane", "iupac_name": "trifluoro(iodo)methane", "smiles": "FC(F)(F)I", "inchi": "InChI=1S/CF3I/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0134342273453744 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0.0860159466392611 } }, { "id1": { "cas": "75-28-5", "name": "2-methylpropane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" }, "id2": { "cas": "460-73-1", "name": "1,1,1,3,3-pentafluoropropane [r245fa]", "iupac_name": "1,1,1,3,3-pentafluoropropane", "smiles": "FC(F)CC(F)(F)F", "inchi": "InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2" }, "model_record": { "k_ij": 0.0944989304874689 } }, { "id1": { "cas": "75-28-5", "name": "2-methylpropane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": 0.0613405947055984 } }, { "id1": { "cas": "75-28-5", "name": "2-methylpropane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" }, 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"iupac_name": "1,3,5-trimethylbenzene", "smiles": "Cc1cc(C)cc(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" }, "model_record": { "k_ij": -0.0081916829193136 } }, { "id1": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "id2": { "cas": "504-63-2", "name": "1,3-propanediol", "iupac_name": "propane-1,3-diol", "smiles": "OCCCO", "inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" }, "model_record": { "k_ij": -0.0480900878324171 } }, { "id1": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1108528997940326 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "model_record": { "k_ij": 0.0017554607830159 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "108-67-8", "name": "1,3,5-trimethylbenzene", "iupac_name": "1,3,5-trimethylbenzene", "smiles": "Cc1cc(C)cc(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" }, "model_record": { "k_ij": -0.0261153611821796 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "90-05-1", "name": "2-methoxyphenol", "iupac_name": "2-methoxyphenol", "smiles": "COc1ccccc1O", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" }, "model_record": { "k_ij": 0.029497940520127 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "109-74-0", "name": "butanenitrile", "iupac_name": "butanenitrile", "smiles": "CCCC#N", "inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" }, "model_record": { "k_ij": -0.0261203843362035 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1113814358563576 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0272398616526515 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": 0.005391745447178 } }, { "id1": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0030242466626529 } }, { "id1": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "id2": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "model_record": { "k_ij": -0.0011699308523509 } }, { "id1": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "id2": { "cas": "109-74-0", "name": "butanenitrile", "iupac_name": "butanenitrile", "smiles": "CCCC#N", "inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" }, "model_record": { "k_ij": -0.016572608406866 } }, { "id1": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1456062732807258 } }, { "id1": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": 0.0129021498474461 } }, { "id1": { "cas": "112-30-1", "name": "1-decanol", "iupac_name": "decan-1-ol", "smiles": "CCCCCCCCCCO", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": -0.010457016359692 } }, { "id1": { "cas": "143-07-7", "name": "lauric acid", "iupac_name": "dodecanoic acid", "smiles": "CCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" }, "id2": { "cas": "334-48-5", "name": "capric acid", "iupac_name": "decanoic acid", "smiles": "CCCCCCCCCC(=O)O", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" }, "model_record": { "k_ij": 0.012369772100312 } }, { "id1": { "cas": "143-07-7", "name": "lauric acid", "iupac_name": "dodecanoic acid", "smiles": "CCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" }, "id2": { "cas": "628-97-7", "name": "hexadecanoic acid ethyl ester", "iupac_name": "ethyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3" }, "model_record": { "k_ij": -0.0196307821563871 } }, { "id1": { "cas": "544-63-8", "name": "myristic acid", "iupac_name": "tetradecanoic acid", "smiles": "CCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" }, "id2": { "cas": "124-06-1", "name": "tetradecanoic acid ethyl ester", "iupac_name": "ethyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3" }, "model_record": { "k_ij": -0.0170682690135959 } }, { "id1": { "cas": "544-63-8", "name": "myristic acid", "iupac_name": "tetradecanoic acid", "smiles": "CCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" }, "id2": { "cas": "111-62-6", "name": "(z)-9-octadecenoic acid ethyl ester", "iupac_name": "ethyl (z)-octadec-9-enoate", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC", "inchi": "InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-" }, "model_record": { "k_ij": -0.0295725561490129 } }, { "id1": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "id2": { "cas": "629-50-5", "name": "tridecane", "iupac_name": "tridecane", "smiles": "CCCCCCCCCCCCC", "inchi": "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" }, "model_record": { "k_ij": 0.010193269010186 } }, { "id1": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "id2": { "cas": "110-42-9", "name": "decanoic acid methyl ester", "iupac_name": "methyl decanoate", "smiles": "CCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": 0.0072529136267915 } }, { "id1": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "id2": { "cas": "1120-21-4", "name": "n-undecane", "iupac_name": "undecane", "smiles": "CCCCCCCCCCC", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" }, "model_record": { "k_ij": 0.0059317135692282 } }, { "id1": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1109046195076001 } }, { "id1": { "cas": "111-82-0", "name": "dodecanoic acid methyl ester", "iupac_name": "methyl dodecanoate", "smiles": "CCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": -0.010324926567328 } }, { "id1": { "cas": "112-61-8", "name": "octadecanoic acid methyl ester", "iupac_name": "methyl octadecanoate", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1001683112307074 } }, { "id1": { "cas": "112-61-8", "name": "octadecanoic acid methyl ester", "iupac_name": "methyl octadecanoate", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": -0.001159515893159 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "98-86-2", "name": "acetophenone", "iupac_name": "1-phenylethanone", "smiles": "CC(=O)c1ccccc1", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" }, "model_record": { "k_ij": -0.0013456172330874 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "106-89-8", "name": "epichlorohydrin", "iupac_name": "2-(chloromethyl)oxirane", "smiles": "ClCC1CO1", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" }, "model_record": { "k_ij": 0.0295118601899916 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "96-33-3", "name": "2-propenoic acid methyl ester", "iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.025641987912142 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "135-98-8", "name": "sec-butylbenzene", "iupac_name": "butan-2-ylbenzene", "smiles": "CCC(C)c1ccccc1", "inchi": "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0008956127386292 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "model_record": { "k_ij": -0.0081111875830226 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "110-05-4", "name": "di-tert.butyl peroxide", "iupac_name": "2-tert-butylperoxy-2-methylpropane", "smiles": "CC(C)(C)OOC(C)(C)C", "inchi": "InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3" }, "model_record": { "k_ij": -0.0028127387386138 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "75-91-2", "name": "tert.butyl hydroperoxide", "iupac_name": "2-hydroperoxy-2-methylpropane", "smiles": "CC(C)(C)OO", "inchi": "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" }, "model_record": { "k_ij": 0.0404651106082224 } }, { "id1": { "cas": "98-82-8", "name": "isopropylbenzene", "iupac_name": "cumene", "smiles": "CC(C)c1ccccc1", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" }, "id2": { "cas": "141-79-7", "name": "4-methyl-3-penten-2-one", "iupac_name": "4-methylpent-3-en-2-one", "smiles": "CC(=O)C=C(C)C", "inchi": 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"iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" }, "model_record": { "k_ij": 0.0758096818539454 } }, { "id1": { "cas": "79-29-8", "name": "2,3-dimethylbutane", "iupac_name": "2,3-dimethylbutane", "smiles": "CC(C)C(C)C", "inchi": "InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3" }, "id2": { "cas": "2807-30-9", "name": "ethylene glycol monopropyl ether", "iupac_name": "2-propoxyethanol", "smiles": "CCCOCCO", "inchi": "InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3" }, "model_record": { "k_ij": 0.0174665206192129 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0013857038051894 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "691-37-2", "name": "4-methyl-1-pentene", "iupac_name": "4-methylpent-1-ene", "smiles": "C=CCC(C)C", "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3" }, "model_record": { "k_ij": 0.0056156246965941 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0189945824926829 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.001372633540193 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1244888985394334 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": 0.0069475445231216 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0052532355875 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": "InChI=1S/CO/c1-2" }, "model_record": { "k_ij": 0.0529057303111203 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "75-18-3", "name": "dimethyl sulfide", "iupac_name": "methylsulfanylmethane", "smiles": "CSC", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0044060735928494 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": 0.1233808325092602 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": 0.0145097482046765 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "355-25-9", "name": "perfluorobutane", "iupac_name": "1,1,1,2,2,3,3,4,4,4-decafluorobutane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14" }, "model_record": { "k_ij": 0.1174013208069209 } }, { "id1": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "C=CCC", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" }, "id2": { "cas": "428-59-1", "name": "1,2-epoxy-perfluoropropylene", "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", "smiles": "FC(F)(F)C1(F)OC1(F)F", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" }, "model_record": { "k_ij": 0.0873548093169717 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "292-64-8", "name": "cyclooctane", "iupac_name": "cyclooctane", "smiles": "C1CCCCCCC1", "inchi": "InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2" }, "model_record": { "k_ij": 0.0076522840144998 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": 0.0048127734127551 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "589-34-4", "name": "3-methylhexane", "iupac_name": "3-methylhexane", "smiles": "CCCC(C)CC", "inchi": "InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3" }, "model_record": { "k_ij": 0.0070286120831845 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "108-75-8", "name": "2,4,6-trimethylpyridine", "iupac_name": "2,4,6-trimethylpyridine", "smiles": "Cc1cc(C)nc(C)c1", "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" }, "model_record": { "k_ij": 0.0009984874364895 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1265234184760893 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0348764395930329 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0228880642281301 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "536-78-7", "name": "3-ethylpyridine", "iupac_name": "3-ethylpyridine", "smiles": "CCc1cccnc1", "inchi": "InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3" }, "model_record": { "k_ij": -0.0010911025018262 } }, { "id1": { "cas": "103-65-1", "name": "propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" }, "id2": { "cas": "544-10-5", "name": "1-chlorohexane", "iupac_name": "1-chlorohexane", "smiles": "CCCCCCCl", "inchi": "InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3" }, "model_record": { "k_ij": -0.0015059436277459 } }, { "id1": { "cas": "75-83-2", "name": "2,2-dimethylbutane", "iupac_name": "2,2-dimethylbutane", "smiles": "CCC(C)(C)C", "inchi": "InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3" }, "id2": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": -0.0037180047232396 } }, { "id1": { "cas": "75-83-2", "name": "2,2-dimethylbutane", "iupac_name": "2,2-dimethylbutane", "smiles": "CCC(C)(C)C", "inchi": "InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3" }, "id2": { "cas": "355-02-2", "name": "perfluoromethylcyclohexane", "iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" }, "model_record": { "k_ij": 0.0714114762453085 } }, { "id1": { "cas": "75-83-2", "name": "2,2-dimethylbutane", "iupac_name": 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"smiles": "CCCCCCCCC", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" }, "model_record": { "k_ij": 0.017622509639753 } }, { "id1": { "cas": "105-54-4", "name": "ethyl butyrate", "iupac_name": "ethyl butanoate", "smiles": "CCCC(=O)OCC", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "623-42-7", "name": "methyl butanoate", "iupac_name": "methyl butanoate", "smiles": "CCCC(=O)OC", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0017648118637057 } }, { "id1": { "cas": "105-54-4", "name": "ethyl butyrate", "iupac_name": "ethyl butanoate", "smiles": "CCCC(=O)OCC", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0498792255459728 } }, { "id1": { "cas": "98-86-2", "name": "acetophenone", "iupac_name": "1-phenylethanone", "smiles": 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1.0880021165339898e-05 } }, { "id1": { "cas": "107-10-8", "name": "n-propylamine", "iupac_name": "propan-1-amine", "smiles": "CCCN", "inchi": "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3" }, "id2": { "cas": "102-69-2", "name": "tripropylamine", "iupac_name": "n,n-dipropylpropan-1-amine", "smiles": "CCCN(CCC)CCC", "inchi": "InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3" }, "model_record": { "k_ij": 0.0320057705169207 } }, { "id1": { "cas": "107-10-8", "name": "n-propylamine", "iupac_name": "propan-1-amine", "smiles": "CCCN", "inchi": "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3" }, "id2": { "cas": "56-18-8", "name": "bis(3-aminopropyl)amine", "iupac_name": "n'-(3-aminopropyl)propane-1,3-diamine", "smiles": "NCCCNCCCN", "inchi": "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" }, "model_record": { "k_ij": -0.7014904578704423 } }, { "id1": { "cas": "104-76-7", "name": "2-ethyl-1-hexanol", "iupac_name": "2-ethylhexan-1-ol", "smiles": "CCCCC(CC)CO", "inchi": 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"inchi": "InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3" }, "model_record": { "k_ij": -0.0116439600986311 } }, { "id1": { "cas": "108-21-4", "name": "acetic acid isopropyl ester", "iupac_name": "propan-2-yl acetate", "smiles": "CC(=O)OC(C)C", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" }, "id2": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "model_record": { "k_ij": 0.0112629770675324 } }, { "id1": { "cas": "108-21-4", "name": "acetic acid isopropyl ester", "iupac_name": "propan-2-yl acetate", "smiles": "CC(=O)OC(C)C", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" }, "id2": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "model_record": { "k_ij": 0.0184552859558976 } 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"smiles": "CCCCCCCC(=O)OC", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": 0.0006647453074306 } }, { "id1": { "cas": "111-11-5", "name": "octanoic acid methyl ester", "iupac_name": "methyl octanoate", "smiles": "CCCCCCCC(=O)OC", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3" }, "id2": { "cas": "110-42-9", "name": "decanoic acid methyl ester", "iupac_name": "methyl decanoate", "smiles": "CCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": 0.00477555960091 } }, { "id1": { "cas": "110-42-9", "name": "decanoic acid methyl ester", "iupac_name": "methyl decanoate", "smiles": "CCCCCCCCCC(=O)OC", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": -0.0053854439121273 } }, { "id1": { "cas": "628-63-7", "name": "amyl acetate", "iupac_name": "pentyl acetate", "smiles": "CCCCCOC(C)=O", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0767762947057325 } }, { "id1": { "cas": "628-63-7", "name": "amyl acetate", "iupac_name": "pentyl acetate", "smiles": "CCCCCOC(C)=O", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0005745677305447 } }, { "id1": { "cas": "108-83-8", "name": "diisobutyl ketone", "iupac_name": "2,6-dimethylheptan-4-one", "smiles": "CC(C)CC(=O)CC(C)C", "inchi": "InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3" }, "id2": { "cas": "108-67-8", "name": "1,3,5-trimethylbenzene", "iupac_name": "1,3,5-trimethylbenzene", "smiles": "Cc1cc(C)cc(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" }, "model_record": { "k_ij": -0.0015212383364804 } }, { "id1": { "cas": "624-89-5", "name": "ethyl methyl sulfide", "iupac_name": "methylsulfanylethane", "smiles": "CCSC", "inchi": "InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0298669147055608 } }, { "id1": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "624-64-6", "name": "trans-2-butene", "iupac_name": "(e)-but-2-ene", "smiles": "C/C=C/C", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" }, "model_record": { "k_ij": 0.0054818606022667 } }, { "id1": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "115-11-7", "name": "isobutylene", "iupac_name": "2-methylprop-1-ene", "smiles": "C=C(C)C", "inchi": "InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3" }, "model_record": { "k_ij": 0.0044979141393611 } }, { "id1": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "590-18-1", "name": "cis-2-butene", "iupac_name": "(z)-but-2-ene", "smiles": "C/C=C\\C", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" }, "model_record": { "k_ij": 0.003937158473817 } }, { "id1": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0123823856180913 } }, { "id1": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "75-18-3", "name": "dimethyl sulfide", "iupac_name": "methylsulfanylmethane", "smiles": "CSC", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" }, "model_record": { "k_ij": -0.0039785904965288 } }, { "id1": { "cas": "352-93-2", "name": "diethyl sulfide", "iupac_name": "ethylsulfanylethane", "smiles": "CCSCC", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" }, "id2": { "cas": "637-92-3", "name": "ethyl tert-butyl ether (etbe)", "iupac_name": "2-ethoxy-2-methylpropane", "smiles": "CCOC(C)(C)C", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3" }, "model_record": { "k_ij": -0.0017443112409172 } }, { "id1": { "cas": "124-09-4", "name": "1,6-hexanediamine", "iupac_name": "hexane-1,6-diamine", "smiles": "NCCCCCCN", "inchi": "InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" }, "id2": { "cas": "111-69-3", "name": "1,4-dicyanobutane", "iupac_name": "hexanedinitrile", "smiles": "N#CCCCCC#N", "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2" }, "model_record": { "k_ij": 0.0093075886711295 } }, { "id1": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "id2": { "cas": "616-38-6", "name": "carbonic acid dimethyl ester", "iupac_name": "dimethyl carbonate", "smiles": "COC(=O)OC", "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" }, "model_record": { "k_ij": 0.0552905372000032 } }, { "id1": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "id2": { "cas": "623-42-7", "name": "methyl butanoate", "iupac_name": "methyl butanoate", "smiles": "CCCC(=O)OC", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0009112829831443 } }, { "id1": { "cas": "109-21-7", "name": "butanoic acid butyl ester", "iupac_name": "butyl butanoate", "smiles": "CCCCOC(=O)CCC", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0904234397587357 } }, { "id1": { "cas": "65-85-0", "name": "benzoic acid", "iupac_name": "benzoic acid", "smiles": "O=C(O)c1ccccc1", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" }, "id2": { "cas": "92-52-4", "name": "biphenyl", "iupac_name": "1,1'-biphenyl", "smiles": "c1ccc(-c2ccccc2)cc1", "inchi": "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" }, "model_record": { "k_ij": 0.0034825233387639 } }, { "id1": { "cas": "65-85-0", "name": "benzoic acid", "iupac_name": "benzoic acid", "smiles": "O=C(O)c1ccccc1", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" }, "id2": { "cas": "101-81-5", "name": "diphenylmethane", "iupac_name": "benzylbenzene", "smiles": "c1ccc(Cc2ccccc2)cc1", "inchi": "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" }, "model_record": { "k_ij": 0.0116830204858945 } }, { "id1": { "cas": "65-85-0", "name": "benzoic acid", "iupac_name": "benzoic acid", "smiles": "O=C(O)c1ccccc1", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0346474614320331 } }, { "id1": { "cas": "65-85-0", "name": "benzoic acid", "iupac_name": "benzoic acid", "smiles": "O=C(O)c1ccccc1", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" }, "id2": { "cas": "120-51-4", "name": "benzyl benzoate", "iupac_name": "benzyl benzoate", "smiles": "O=C(OCc1ccccc1)c1ccccc1", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" }, "model_record": { "k_ij": -0.0516480141321083 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "id2": { "cas": "107-51-7", "name": "octamethyltrisiloxane", "iupac_name": "dimethyl-bis(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" }, "model_record": { "k_ij": 0.0080895868123789 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "id2": { "cas": "123-75-1", "name": "pyrrolidine", "iupac_name": "pyrrolidine", "smiles": "C1CCNC1", "inchi": "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" }, "model_record": { "k_ij": -0.0374394125478617 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1450280630663173 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "id2": { "cas": "105-46-4", "name": "sec-butyl acetate", "iupac_name": "butan-2-yl acetate", "smiles": "CCC(C)OC(C)=O", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": 0.0059137846115792 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "id2": { "cas": "999-97-3", "name": "hexamethyldisilazane", "iupac_name": "[dimethyl-(trimethylsilylamino)silyl]methane", "smiles": "C[Si](C)(C)N[Si](C)(C)C", "inchi": "InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3" }, "model_record": { "k_ij": 0.0048059950480095 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" }, "id2": { "cas": "107-11-9", "name": "3-amino-1-propene", "iupac_name": "prop-2-en-1-amine", "smiles": "C=CCN", "inchi": "InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2" }, "model_record": { "k_ij": -0.0136217781255167 } }, { "id1": { "cas": "107-46-0", "name": "hexamethyl disiloxane", "iupac_name": "trimethyl(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchi": 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"name": "methyl isopropyl ketone", "iupac_name": "3-methylbutan-2-one", "smiles": "CC(=O)C(C)C", "inchi": "InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3" }, "id2": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "model_record": { "k_ij": -0.0322357979686511 } }, { "id1": { "cas": "563-80-4", "name": "methyl isopropyl ketone", "iupac_name": "3-methylbutan-2-one", "smiles": "CC(=O)C(C)C", "inchi": "InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0552532790097117 } }, { "id1": { "cas": "91-22-5", "name": "quinoline", "iupac_name": "quinoline", "smiles": "c1ccc2ncccc2c1", "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" }, "id2": { "cas": "119-65-3", "name": "isoquinoline", "iupac_name": "isoquinoline", "smiles": 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"COc1ccccc1O", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" }, "model_record": { "k_ij": -0.0061065394239619 } }, { "id1": { "cas": "111-46-6", "name": "diethylene glycol", "iupac_name": "2-(2-hydroxyethoxy)ethanol", "smiles": "OCCOCCO", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0662876417593057 } }, { "id1": { "cas": "111-46-6", "name": "diethylene glycol", "iupac_name": "2-(2-hydroxyethoxy)ethanol", "smiles": "OCCOCCO", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" }, "id2": { "cas": "463-58-1", "name": "carbonyl sulfide", "iupac_name": "sulfanylidenemethanone", "smiles": "O=C=S", "inchi": "InChI=1S/COS/c2-1-3" }, "model_record": { "k_ij": 0.0562272654662628 } }, { "id1": { "cas": "96-33-3", "name": "2-propenoic acid methyl ester", "iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "id2": { "cas": "108-67-8", "name": "1,3,5-trimethylbenzene", "iupac_name": "1,3,5-trimethylbenzene", "smiles": "Cc1cc(C)cc(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" }, "model_record": { "k_ij": 0.0305340420061625 } }, { "id1": { "cas": "96-33-3", "name": "2-propenoic acid methyl ester", "iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "id2": { "cas": "141-79-7", "name": "4-methyl-3-penten-2-one", "iupac_name": "4-methylpent-3-en-2-one", "smiles": "CC(=O)C=C(C)C", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3" }, "model_record": { "k_ij": -0.0120529860057476 } }, { "id1": { "cas": "96-33-3", "name": "2-propenoic acid methyl ester", "iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "id2": { "cas": "3852-09-3", "name": "propionic acid,beta-methoxy,methyl 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"iupac_name": "methyl prop-2-enoate", "smiles": "C=CC(=O)OC", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" }, "id2": { "cas": "75-35-4", "name": "1,1-dichloroethylene", "iupac_name": "1,1-dichloroethene", "smiles": "C=C(Cl)Cl", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" }, "model_record": { "k_ij": 0.013474299636794 } }, { "id1": { "cas": "355-42-0", "name": "perfluorohexane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" }, "id2": { "cas": "75-73-0", "name": "tetrafluoromethane [r14]", "iupac_name": "tetrafluoromethane", "smiles": "FC(F)(F)F", "inchi": "InChI=1S/CF4/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0262403570571891 } }, { "id1": { "cas": "355-42-0", "name": "perfluorohexane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": 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"344-07-0", "name": "chloropentafluorobenzene", "iupac_name": "1-chloro-2,3,4,5,6-pentafluorobenzene", "smiles": "Fc1c(F)c(F)c(Cl)c(F)c1F", "inchi": "InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9" }, "model_record": { "k_ij": 0.0444323466983281 } }, { "id1": { "cas": "355-42-0", "name": "perfluorohexane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" }, "id2": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "model_record": { "k_ij": 0.0127774917632885 } }, { "id1": { "cas": "120-82-1", "name": "1,2,4-trichlorobenzene", "iupac_name": "1,2,4-trichlorobenzene", "smiles": "Clc1ccc(Cl)c(Cl)c1", "inchi": "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" }, "id2": { "cas": "87-61-6", "name": "1,2,3-trichlorobenzene", "iupac_name": "1,2,3-trichlorobenzene", "smiles": "Clc1cccc(Cl)c1Cl", "inchi": "InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" }, "model_record": { "k_ij": -0.0011883423543186 } }, { "id1": { "cas": "463-82-1", "name": "2,2-dimethylpropane", "iupac_name": "2,2-dimethylpropane", "smiles": "CC(C)(C)C", "inchi": "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3" }, "id2": { "cas": "75-76-3", "name": "tetramethylsilane", "iupac_name": "tetramethylsilane", "smiles": "C[Si](C)(C)C", "inchi": "InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3" }, "model_record": { "k_ij": 1.4642364429419413e-05 } }, { "id1": { "cas": "463-82-1", "name": "2,2-dimethylpropane", "iupac_name": "2,2-dimethylpropane", "smiles": "CC(C)(C)C", "inchi": "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3" }, "id2": { "cas": "594-27-4", "name": "tetramethylstannane", "iupac_name": "tetramethylstannane", "smiles": "[CH3].[CH3].[CH3].[CH3].[Sn]", "inchi": "InChI=1S/4CH3.Sn/h4*1H3;" }, "model_record": { "k_ij": 0.0041904347435912 } }, { "id1": { "cas": "463-82-1", "name": 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"k_ij": 0.0363150171468583 } }, { "id1": { "cas": "463-82-1", "name": "2,2-dimethylpropane", "iupac_name": "2,2-dimethylpropane", "smiles": "CC(C)(C)C", "inchi": "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0107573430140908 } }, { "id1": { "cas": "75-76-3", "name": "tetramethylsilane", "iupac_name": "tetramethylsilane", "smiles": "C[Si](C)(C)C", "inchi": "InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3" }, "id2": { "cas": "594-27-4", "name": "tetramethylstannane", "iupac_name": "tetramethylstannane", "smiles": "[CH3].[CH3].[CH3].[CH3].[Sn]", "inchi": "InChI=1S/4CH3.Sn/h4*1H3;" }, "model_record": { "k_ij": 0.0018505470047102 } }, { "id1": { "cas": "92-52-4", "name": "biphenyl", "iupac_name": "1,1'-biphenyl", "smiles": "c1ccc(-c2ccccc2)cc1", "inchi": "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" }, "id2": { "cas": "101-81-5", "name": 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"cas": "108-67-8", "name": "1,3,5-trimethylbenzene", "iupac_name": "1,3,5-trimethylbenzene", "smiles": "Cc1cc(C)cc(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" }, "id2": { "cas": "872-55-9", "name": "2-ethylthiophene", "iupac_name": "2-ethylthiophene", "smiles": "CCc1cccs1", "inchi": "InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3" }, "model_record": { "k_ij": 0.0272924231123065 } }, { "id1": { "cas": "140-11-4", "name": "acetic acid benzyl ester", "iupac_name": "benzyl acetate", "smiles": "CC(=O)OCc1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" }, "id2": { "cas": "120-51-4", "name": "benzyl benzoate", "iupac_name": "benzyl benzoate", "smiles": "O=C(OCc1ccccc1)c1ccccc1", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" }, "model_record": { "k_ij": -0.0412792242339384 } }, { "id1": { "cas": "100-44-7", "name": "benzyl chloride", "iupac_name": "chloromethylbenzene", "smiles": "ClCc1ccccc1", "inchi": "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" }, "id2": { "cas": "140-29-4", "name": "benzylcyanide", "iupac_name": "2-phenylacetonitrile", "smiles": "N#CCc1ccccc1", "inchi": "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" }, "model_record": { "k_ij": -0.0020645373028982 } }, { "id1": { "cas": "112-36-7", "name": "diethylene glycol diethyl ether", "iupac_name": "1-ethoxy-2-(2-ethoxyethoxy)ethane", "smiles": "CCOCCOCCOCC", "inchi": "InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0825990359886888 } }, { "id1": { "cas": "107-51-7", "name": "octamethyltrisiloxane", "iupac_name": "dimethyl-bis(trimethylsilyloxy)silane", "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", "inchi": "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" }, "id2": { "cas": "556-67-2", "name": "octamethylcyclotetrasiloxane", "iupac_name": "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane", "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1", "inchi": "InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" }, "model_record": { "k_ij": 0.0058807615038538 } }, { "id1": { "cas": "119-65-3", "name": "isoquinoline", "iupac_name": "isoquinoline", "smiles": "c1ccc2cnccc2c1", "inchi": "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" }, "id2": { "cas": "91-63-4", "name": "quinaldine", "iupac_name": "2-methylquinoline", "smiles": "Cc1ccc2ccccc2n1", "inchi": "InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3" }, "model_record": { "k_ij": -0.0004669572487831 } }, { "id1": { "cas": "119-65-3", "name": "isoquinoline", "iupac_name": "isoquinoline", "smiles": "c1ccc2cnccc2c1", "inchi": "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" }, "id2": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "model_record": { "k_ij": -0.0177860977290476 } }, { "id1": { "cas": "91-63-4", "name": "quinaldine", "iupac_name": "2-methylquinoline", "smiles": "Cc1ccc2ccccc2n1", "inchi": "InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3" }, "id2": { "cas": "491-35-0", "name": "4-methylquinoline", "iupac_name": "4-methylquinoline", "smiles": "Cc1ccnc2ccccc12", "inchi": "InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" }, "model_record": { "k_ij": 0.006662915458673 } }, { "id1": { "cas": "79-92-5", "name": "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane", "iupac_name": "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane", "smiles": "C=C1C2CCC(C2)C1(C)C", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" }, "id2": { "cas": "138-86-3", "name": "limonene", "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexene", "smiles": "C=C(C)C1CC=C(C)CC1", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" }, "model_record": { "k_ij": 0.0149545015822847 } }, { "id1": { "cas": "138-86-3", "name": "limonene", "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexene", "smiles": "C=C(C)C1CC=C(C)CC1", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1319449056335991 } }, { "id1": { "cas": "138-86-3", "name": "limonene", "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexene", "smiles": "C=C(C)C1CC=C(C)CC1", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0261402321468098 } }, { "id1": { "cas": "138-86-3", "name": "limonene", "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexene", "smiles": "C=C(C)C1CC=C(C)CC1", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" }, "id2": { "cas": "470-82-6", "name": "1,8-cineole", "iupac_name": "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane", "smiles": "CC12CCC(CC1)C(C)(C)O2", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3" }, "model_record": { "k_ij": -0.0042840976066065 } }, { "id1": { "cas": "112-42-5", "name": "1-undecanol", "iupac_name": "undecan-1-ol", "smiles": "CCCCCCCCCCCO", "inchi": "InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3" }, "id2": { "cas": "294-62-2", "name": "cyclododecane", "iupac_name": "cyclododecane", "smiles": "C1CCCCCCCCCCC1", "inchi": "InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2" }, "model_record": { "k_ij": 0.0060557216203902 } }, { "id1": { "cas": "112-42-5", "name": "1-undecanol", "iupac_name": "undecan-1-ol", "smiles": "CCCCCCCCCCCO", "inchi": "InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1251496458251009 } }, { "id1": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "id2": { "cas": "142-28-9", "name": "1,3-dichloropropane", "iupac_name": "1,3-dichloropropane", "smiles": "ClCCCCl", "inchi": "InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2" }, "model_record": { "k_ij": 0.0249327222964848 } }, { "id1": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "id2": { "cas": "85-01-8", "name": "phenanthrene", "iupac_name": "phenanthrene", "smiles": "c1ccc2c(c1)ccc1ccccc12", "inchi": "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" }, "model_record": { "k_ij": 0.0051065985528436 } }, { "id1": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0944441018708071 } }, { "id1": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0307584309039533 } }, { "id1": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0137267190551551 } }, { "id1": { "cas": "84-74-2", "name": "phthalic acid dibutyl ester", "iupac_name": "dibutyl benzene-1,2-dicarboxylate", "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCCCC", "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" }, "id2": { "cas": "109-43-3", "name": "decanedioic acid dibutyl ester", "iupac_name": "dibutyl decanedioate", "smiles": "CCCCOC(=O)CCCCCCCCC(=O)OCCCC", "inchi": "InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3" }, "model_record": { "k_ij": -0.0004057978225725 } }, { "id1": { "cas": "84-74-2", "name": "phthalic acid dibutyl ester", "iupac_name": "dibutyl benzene-1,2-dicarboxylate", "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCCCC", "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1156505627239705 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "526-73-8", "name": "1,2,3-trimethylbenzene", "iupac_name": "1,2,3-trimethylbenzene", "smiles": "Cc1cccc(C)c1C", "inchi": "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" }, "model_record": { "k_ij": -0.0011277748747598 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "model_record": { "k_ij": 0.0022002156871595 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "108-75-8", "name": "2,4,6-trimethylpyridine", "iupac_name": "2,4,6-trimethylpyridine", "smiles": "Cc1cc(C)nc(C)c1", "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" }, "model_record": { "k_ij": 0.0019410088469807 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "6032-29-7", "name": "2-pentanol", "iupac_name": "pentan-2-ol", "smiles": "CCCC(C)O", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0042786361614275 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1244601312325409 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": 0.0172934943508001 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "611-14-3", "name": "1-ethyl-2-methylbenzene", "iupac_name": "1-ethyl-2-methylbenzene", "smiles": "CCc1ccccc1C", "inchi": "InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0031204818712358 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "620-14-4", "name": "1-ethyl-3-methylbenzene", "iupac_name": "1-ethyl-3-methylbenzene", "smiles": "CCc1cccc(C)c1", "inchi": "InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0006821832399087 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "622-96-8", "name": "1-ethyl-4-methylbenzene", "iupac_name": "1-ethyl-4-methylbenzene", "smiles": "CCc1ccc(C)cc1", "inchi": "InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" }, "model_record": { "k_ij": -0.001772500830233 } }, { "id1": { "cas": "95-63-6", "name": "1,2,4-trimethylbenzene", "iupac_name": "1,2,4-trimethylbenzene", "smiles": "Cc1ccc(C)c(C)c1", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" }, "id2": { "cas": "616-44-4", "name": "3-methyl thiophene", "iupac_name": "3-methylthiophene", "smiles": "Cc1ccsc1", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.002496399362156 } }, { "id1": { "cas": "29911-28-2", "name": "dipropylene glycol butyl ether", "iupac_name": "1-(1-butoxypropan-2-yloxy)propan-2-ol", "smiles": "CCCCOCC(C)OCC(C)O", "inchi": "InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3" }, "id2": { "cas": "5131-66-8", "name": "1,2-propylene glycol 1-monobutylether", "iupac_name": "1-butoxypropan-2-ol", "smiles": "CCCCOCC(C)O", "inchi": "InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3" }, "model_record": { "k_ij": -0.0353434575947434 } }, { "id1": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "id2": { "cas": "1120-21-4", "name": "n-undecane", "iupac_name": "undecane", "smiles": "CCCCCCCCCCC", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" }, "model_record": { "k_ij": 0.007839507978003 } }, { "id1": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "id2": { "cas": "629-62-9", "name": "pentadecane", "iupac_name": "pentadecane", "smiles": "CCCCCCCCCCCCCCC", "inchi": "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" }, "model_record": { "k_ij": 0.0156738093529266 } }, { "id1": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "id2": { "cas": "112-41-4", "name": "1-dodecene", "iupac_name": "dodec-1-ene", "smiles": "C=CCCCCCCCCCC", "inchi": "InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3" }, "model_record": { "k_ij": 0.0080321643449147 } }, { "id1": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1033013340436846 } }, { "id1": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": -0.0045908279572407 } }, { "id1": { "cas": "112-53-8", "name": "1-dodecanol", "iupac_name": "dodecan-1-ol", "smiles": "CCCCCCCCCCCCO", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" }, "id2": { "cas": "75-46-7", "name": "fluoroform [r23]", "iupac_name": "fluoroform", "smiles": "FC(F)F", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0907433462907529 } }, { "id1": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "id2": { "cas": "693-02-7", "name": "1-hexyne", "iupac_name": "hex-1-yne", "smiles": "C#CCCCC", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3" }, "model_record": { "k_ij": -0.0188571678997941 } }, { "id1": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "id2": { "cas": "628-71-7", "name": "1-heptyne", "iupac_name": "hept-1-yne", "smiles": "C#CCCCCC", "inchi": "InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3" }, "model_record": { "k_ij": -0.016931493188631 } }, { "id1": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.045287523760565 } }, { "id1": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "id2": { "cas": "75-18-3", "name": "dimethyl sulfide", "iupac_name": "methylsulfanylmethane", "smiles": "CSC", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0048797777179201 } }, { "id1": { "cas": "126-33-0", "name": "sulfolane", "iupac_name": "thiolane 1,1-dioxide", "smiles": "O=S1(=O)CCCC1", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.0329265099792249 } }, { "id1": { "cas": "141-43-5", "name": "monoethanolamine", "iupac_name": "2-aminoethanol", "smiles": "NCCO", "inchi": "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" }, "id2": { "cas": "111-42-2", "name": "2,2'-diethanolamine (dea)", "iupac_name": "2-(2-hydroxyethylamino)ethanol", "smiles": "OCCNCCO", "inchi": "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" }, "model_record": { "k_ij": 0.1221760455195971 } }, { "id1": { "cas": "141-43-5", "name": "monoethanolamine", "iupac_name": "2-aminoethanol", "smiles": "NCCO", "inchi": "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" }, "id2": { "cas": "107-98-2", "name": "1-methoxy-2-propanol", "iupac_name": "1-methoxypropan-2-ol", "smiles": "COCC(C)O", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0789765708973801 } }, { "id1": { "cas": "1081-77-2", "name": "nonylbenzene", "iupac_name": "nonylbenzene", "smiles": "CCCCCCCCCc1ccccc1", "inchi": "InChI=1S/C15H24/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h8,10-11,13-14H,2-7,9,12H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1451218171400305 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "model_record": { "k_ij": 0.0042983006585053 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "75-63-8", "name": "trifluorobromomethane [r13b1]", "iupac_name": "bromo(trifluoro)methane", "smiles": "FC(F)(F)Br", "inchi": "InChI=1S/CBrF3/c2-1(3,4)5" }, "model_record": { "k_ij": -0.002185941200462 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "75-37-6", "name": "1,1-difluoroethane [r152a]", "iupac_name": "1,1-difluoroethane", "smiles": "CC(F)F", "inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3" }, "model_record": { "k_ij": 0.0217338914134937 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0472054873324111 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "75-46-7", "name": "fluoroform [r23]", "iupac_name": "fluoroform", "smiles": "FC(F)F", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0449138371096426 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": 0.0517581924875077 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "model_record": { "k_ij": 0.010887236110625 } }, { "id1": { "cas": "76-15-3", "name": "chloroperfluoroethane [r115]", "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", "smiles": "FC(F)(F)C(F)(F)Cl", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0299704332756561 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "75-43-4", "name": "dichlorofluoromethane [r21]", "iupac_name": "dichloro(fluoro)methane", "smiles": "FC(Cl)Cl", "inchi": "InChI=1S/CHCl2F/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.0210612359597999 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "75-63-8", "name": "trifluorobromomethane [r13b1]", "iupac_name": "bromo(trifluoro)methane", "smiles": "FC(F)(F)Br", "inchi": "InChI=1S/CBrF3/c2-1(3,4)5" }, "model_record": { "k_ij": -0.0052100036814138 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "75-37-6", "name": "1,1-difluoroethane [r152a]", "iupac_name": "1,1-difluoroethane", "smiles": "CC(F)F", "inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3" }, "model_record": { "k_ij": 0.0288363132779154 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.0349033016765003 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "75-46-7", "name": "fluoroform [r23]", "iupac_name": "fluoroform", "smiles": "FC(F)F", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.060652141718933 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "75-89-8", "name": "2,2,2-trifluoroethanol", "iupac_name": "2,2,2-trifluoroethanol", "smiles": "OCC(F)(F)F", "inchi": "InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" }, "model_record": { "k_ij": 0.0557898569992957 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "76-12-0", "name": "1,1,2,2-tetrachloro-1,2-difluoroethane [r112]", "iupac_name": "1,1,2,2-tetrachloro-1,2-difluoroethane", "smiles": "FC(Cl)(Cl)C(F)(Cl)Cl", "inchi": "InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8" }, "model_record": { "k_ij": 0.0146701822383914 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0403204454311001 } }, { "id1": { "cas": "76-14-2", "name": "1,2-dichlorotetrafluoroethane [r114]", "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "335-36-4", "name": "perfluoro-2-butyltetrahydrofuran", "iupac_name": "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6" }, "model_record": { "k_ij": 0.0227420179037804 } }, { "id1": { "cas": "629-78-7", "name": "heptadecane", "iupac_name": "heptadecane", "smiles": "CCCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1724140985111537 } }, { "id1": { "cas": "629-78-7", "name": "heptadecane", "iupac_name": "heptadecane", "smiles": "CCCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0225412945220815 } }, { "id1": { "cas": "110-05-4", "name": "di-tert.butyl peroxide", "iupac_name": "2-tert-butylperoxy-2-methylpropane", "smiles": "CC(C)(C)OOC(C)(C)C", "inchi": "InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3" }, "id2": { "cas": "75-91-2", "name": "tert.butyl hydroperoxide", "iupac_name": "2-hydroperoxy-2-methylpropane", "smiles": "CC(C)(C)OO", "inchi": "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" }, "model_record": { "k_ij": -0.0068604087030279 } }, { "id1": { "cas": "75-91-2", "name": "tert.butyl hydroperoxide", "iupac_name": "2-hydroperoxy-2-methylpropane", "smiles": "CC(C)(C)OO", "inchi": "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.152426859930917 } }, { "id1": { "cas": "141-79-7", "name": "4-methyl-3-penten-2-one", "iupac_name": "4-methylpent-3-en-2-one", "smiles": "CC(=O)C=C(C)C", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3" }, "id2": { "cas": "78-59-1", "name": "3,5,5-trimethyl-2-cyclohexen-1-one", "iupac_name": "3,5,5-trimethylcyclohex-2-en-1-one", "smiles": "CC1=CC(=O)CC(C)(C)C1", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3" }, "model_record": { "k_ij": -0.0060308965207565 } }, { "id1": { "cas": "107-39-1", "name": "2,4,4-trimethyl-1-pentene", "iupac_name": "2,4,4-trimethylpent-1-ene", "smiles": "C=C(C)CC(C)(C)C", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3" }, "id2": { "cas": "110-01-0", "name": "tetrahydrothiophene", "iupac_name": "thiolane", "smiles": "C1CCSC1", "inchi": "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2" }, "model_record": { "k_ij": -0.0008804865897949 } }, { "id1": { "cas": "107-39-1", "name": "2,4,4-trimethyl-1-pentene", "iupac_name": "2,4,4-trimethylpent-1-ene", "smiles": "C=C(C)CC(C)(C)C", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3" }, "id2": { "cas": "624-92-0", "name": "dimethyl disulfide", "iupac_name": "(methyldisulfanyl)methane", "smiles": "CSSC", "inchi": "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3" }, "model_record": { "k_ij": 0.0060489410419607 } }, { "id1": { "cas": "107-39-1", "name": "2,4,4-trimethyl-1-pentene", "iupac_name": "2,4,4-trimethylpent-1-ene", "smiles": "C=C(C)CC(C)(C)C", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3" }, "id2": { "cas": "554-14-3", "name": "2-methyl thiophene", "iupac_name": "2-methylthiophene", "smiles": "Cc1cccs1", "inchi": "InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0057914950170293 } }, { "id1": { "cas": "107-39-1", "name": "2,4,4-trimethyl-1-pentene", "iupac_name": "2,4,4-trimethylpent-1-ene", "smiles": "C=C(C)CC(C)(C)C", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3" }, "id2": { "cas": "616-44-4", "name": "3-methyl thiophene", "iupac_name": "3-methylthiophene", "smiles": "Cc1ccsc1", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0049400279865123 } }, { "id1": { "cas": "617-84-5", "name": "n,n-diethylformamide", "iupac_name": "n,n-diethylformamide", "smiles": "CCN(C=O)CC", "inchi": "InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 7.176413043656005 } }, { "id1": { "cas": "111-55-7", "name": "ethylene glycol diacetate", "iupac_name": "2-acetyloxyethyl acetate", "smiles": "CC(=O)OCCOC(C)=O", "inchi": "InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3" }, "id2": { "cas": "542-59-6", "name": "glycol monoacetate", "iupac_name": "2-hydroxyethyl acetate", "smiles": "CC(=O)OCCO", "inchi": "InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3" }, "model_record": { "k_ij": 0.0139315793534774 } }, { "id1": { "cas": "108-75-8", "name": "2,4,6-trimethylpyridine", "iupac_name": "2,4,6-trimethylpyridine", "smiles": "Cc1cc(C)nc(C)c1", "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" }, "id2": { "cas": "538-93-2", "name": "isobutylbenzene", "iupac_name": "2-methylpropylbenzene", "smiles": "CC(C)Cc1ccccc1", "inchi": "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" }, "model_record": { "k_ij": 0.0022071457895378 } }, { "id1": { "cas": "74-93-1", "name": "methanethiol", "iupac_name": "methanethiol", "smiles": "CS", "inchi": 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{ "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": -0.0043649805687393 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "model_record": { "k_ij": 0.003385810748697 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0107287743715352 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "75-18-3", "name": "dimethyl sulfide", "iupac_name": "methylsulfanylmethane", "smiles": "CSC", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" }, "model_record": { "k_ij": 0.0054323525181097 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": -0.0080601322437931 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": -0.0470089339503685 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.1266434994947898 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "75-68-3", "name": "1-chloro-1,1-difluoroethane [r142b]", "iupac_name": "1-chloro-1,1-difluoroethane", "smiles": "CC(F)(F)Cl", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0182965665349077 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": -0.0476009791023661 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0225652137180772 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "355-25-9", "name": "perfluorobutane", "iupac_name": "1,1,1,2,2,3,3,4,4,4-decafluorobutane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14" }, "model_record": { "k_ij": 0.0926944719533256 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "model_record": { "k_ij": -0.0731961048301624 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "690-39-1", "name": "1,1,1,3,3,3-hexafluoropropane [r236fa]", "iupac_name": "1,1,1,3,3,3-hexafluoropropane", "smiles": "FC(F)(F)CC(F)(F)F", "inchi": "InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2" }, "model_record": { "k_ij": -0.0456393570768635 } }, { "id1": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" }, "id2": { "cas": "431-63-0", "name": "1,1,1,2,3,3-hexafluoropropane [r236ea]", "iupac_name": "1,1,1,2,3,3-hexafluoropropane", "smiles": "FC(F)C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H" }, "model_record": { "k_ij": -0.0640147952519326 } }, { "id1": { "cas": "74-87-3", "name": "methyl chloride", "iupac_name": "chloromethane", "smiles": "CCl", "inchi": "InChI=1S/CH3Cl/c1-2/h1H3" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": 0.0495929043650169 } }, { "id1": { "cas": "74-87-3", "name": "methyl chloride", "iupac_name": "chloromethane", "smiles": "CCl", "inchi": "InChI=1S/CH3Cl/c1-2/h1H3" }, "id2": { "cas": "593-53-3", "name": "methyl fluoride [r41]", "iupac_name": "fluoromethane", "smiles": "CF", "inchi": "InChI=1S/CH3F/c1-2/h1H3" }, "model_record": { "k_ij": 0.0337519831771201 } }, { "id1": { "cas": "920-66-1", "name": "1,1,1,3,3,3-hexafluoro-2-propanol", "iupac_name": "1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "OC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" }, "id2": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "model_record": { "k_ij": -0.2753970525638129 } }, { "id1": { "cas": "920-66-1", "name": "1,1,1,3,3,3-hexafluoro-2-propanol", "iupac_name": "1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "OC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" }, "id2": { "cas": "7226-23-5", "name": "n,n'-dimethylpropylene urea ", "iupac_name": "1,3-dimethyl-1,3-diazinan-2-one", "smiles": "CN1CCCN(C)C1=O", "inchi": "InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3" }, "model_record": { "k_ij": -0.2830355013287862 } }, { "id1": { "cas": "111-36-4", "name": "isocyanic acid butyl ester", "iupac_name": "1-isocyanatobutane", "smiles": "CCCCN=C=O", "inchi": "InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" }, "id2": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "model_record": { "k_ij": 0.0290513206611038 } }, { "id1": { "cas": "84-66-2", "name": "phthalic acid diethyl ester", "iupac_name": "diethyl benzene-1,2-dicarboxylate", "smiles": "CCOC(=O)c1ccccc1C(=O)OCC", "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" }, "id2": { "cas": "78-86-4", "name": "sec-butyl chloride", "iupac_name": "2-chlorobutane", "smiles": "CCC(C)Cl", "inchi": "InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0032644061565083 } }, { "id1": { "cas": "84-66-2", "name": "phthalic acid diethyl ester", "iupac_name": "diethyl benzene-1,2-dicarboxylate", "smiles": "CCOC(=O)c1ccccc1C(=O)OCC", "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1006106073756509 } }, { "id1": { "cas": "693-02-7", "name": "1-hexyne", "iupac_name": "hex-1-yne", "smiles": "C#CCCCC", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": -0.0087706367076621 } }, { "id1": { "cas": "693-02-7", "name": "1-hexyne", "iupac_name": "hex-1-yne", "smiles": "C#CCCCC", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0500532116760175 } }, { "id1": { "cas": "628-71-7", "name": "1-heptyne", "iupac_name": "hept-1-yne", "smiles": "C#CCCCCC", "inchi": "InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3" }, "id2": { "cas": "592-76-7", "name": "1-heptene", "iupac_name": "hept-1-ene", "smiles": "C=CCCCCC", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" }, "model_record": { "k_ij": 0.0048299187695414 } }, { "id1": { "cas": "563-79-1", "name": "2,3-dimethyl-2-butene", "iupac_name": "2,3-dimethylbut-2-ene", "smiles": "CC(C)=C(C)C", "inchi": "InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3" }, "id2": { "cas": "616-44-4", "name": "3-methyl thiophene", "iupac_name": "3-methylthiophene", "smiles": "Cc1ccsc1", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.0049001777097317 } }, { "id1": { "cas": "2467-10-9", "name": "1,1,1,5-tetrachloropentane", "iupac_name": "1,1,1,5-tetrachloropentane", "smiles": "ClCCCCC(Cl)(Cl)Cl", "inchi": "InChI=1S/C5H8Cl4/c6-4-2-1-3-5(7,8)9/h1-4H2" }, "id2": { "cas": "3922-36-9", "name": "1,1,1,7-tetrachloroheptane", "iupac_name": "1,1,1,7-tetrachloroheptane", "smiles": "ClCCCCCCC(Cl)(Cl)Cl", "inchi": "InChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2" }, "model_record": { "k_ij": -0.0285726422343585 } }, { "id1": { "cas": "2467-10-9", "name": "1,1,1,5-tetrachloropentane", "iupac_name": "1,1,1,5-tetrachloropentane", "smiles": "ClCCCCC(Cl)(Cl)Cl", "inchi": "InChI=1S/C5H8Cl4/c6-4-2-1-3-5(7,8)9/h1-4H2" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": -0.006437785362862 } }, { "id1": { "cas": "3922-36-9", "name": "1,1,1,7-tetrachloroheptane", "iupac_name": "1,1,1,7-tetrachloroheptane", "smiles": "ClCCCCCCC(Cl)(Cl)Cl", "inchi": "InChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2" }, "id2": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" }, "model_record": { "k_ij": -0.008969632683349 } }, { "id1": { "cas": "696-29-7", "name": "isopropylcyclohexane", "iupac_name": "propan-2-ylcyclohexane", "smiles": "CC(C)C1CCCCC1", "inchi": "InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1241254652809353 } }, { "id1": { "cas": "76-05-1", "name": "trifluoroacetic acid", "iupac_name": "2,2,2-trifluoroacetic acid", "smiles": "O=C(O)C(F)(F)F", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" }, "id2": { "cas": "307-34-6", "name": "perfluoro-n-octane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" }, "model_record": { "k_ij": -0.0224085527263759 } }, { "id1": { "cas": "592-76-7", "name": "1-heptene", "iupac_name": "hept-1-ene", "smiles": "C=CCCCCC", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.0064424619118586 } }, { "id1": { "cas": "592-76-7", "name": "1-heptene", "iupac_name": "hept-1-ene", "smiles": "C=CCCCCC", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1355473144388384 } }, { "id1": { "cas": "592-76-7", "name": "1-heptene", "iupac_name": "hept-1-ene", "smiles": "C=CCCCCC", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0007866742763278 } }, { "id1": { "cas": "592-76-7", "name": "1-heptene", "iupac_name": "hept-1-ene", "smiles": "C=CCCCCC", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" }, "id2": { "cas": "122-51-0", "name": "triethyl orthoformate ", "iupac_name": "diethoxymethoxyethane", "smiles": "CCOC(OCC)OCC", "inchi": "InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3" }, "model_record": { "k_ij": 0.0118638114211163 } }, { "id1": { "cas": "105-66-8", "name": "butanoic acid propyl ester", "iupac_name": "propyl butanoate", "smiles": "CCCOC(=O)CCC", "inchi": "InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3" }, "id2": { "cas": "623-42-7", "name": "methyl butanoate", "iupac_name": "methyl butanoate", "smiles": "CCCC(=O)OC", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0026545930188423 } }, { "id1": { "cas": "112-14-1", "name": "octyl acetate", "iupac_name": "octyl acetate", "smiles": "CCCCCCCCOC(C)=O", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1119953994000931 } }, { "id1": { "cas": "110-63-4", "name": "1,4-butanediol", "iupac_name": "butane-1,4-diol", "smiles": "OCCCCO", "inchi": "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2" }, "id2": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "model_record": { "k_ij": -0.1005898823347985 } }, { "id1": { "cas": "591-78-6", "name": "2-hexanone", "iupac_name": "hexan-2-one", "smiles": "CCCCC(C)=O", "inchi": "InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "626-93-7", "name": "2-hexanol", "iupac_name": "hexan-2-ol", "smiles": "CCCCC(C)O", "inchi": "InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3" }, "model_record": { "k_ij": -0.0253027293067637 } }, { "id1": { "cas": "591-78-6", "name": "2-hexanone", "iupac_name": "hexan-2-one", "smiles": "CCCCC(C)=O", "inchi": "InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0653443595008068 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": -0.0022287163482549 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "367-11-3", "name": "1,2-difluorobenzene", "iupac_name": "1,2-difluorobenzene", "smiles": "Fc1ccccc1F", "inchi": "InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "model_record": { "k_ij": -0.0158651633286487 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "372-18-9", "name": "1,3-difluorobenzene", "iupac_name": "1,3-difluorobenzene", "smiles": "Fc1cccc(F)c1", "inchi": "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" }, "model_record": { "k_ij": -0.0182945557893733 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "540-36-3", "name": "1,4-difluorobenzene", "iupac_name": "1,4-difluorobenzene", "smiles": "Fc1ccc(F)cc1", "inchi": "InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" }, "model_record": { "k_ij": -0.0209836524048045 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "616-45-5", "name": "2-pyrrolidone", "iupac_name": "pyrrolidin-2-one", "smiles": "OC1=NCCC1", "inchi": "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" }, "model_record": { "k_ij": -0.0256398771807967 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "123-25-1", "name": "diethyl succinate", "iupac_name": "diethyl butanedioate", "smiles": "CCOC(=O)CCC(=O)OCC", "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": -0.035225729939285 } }, { "id1": { "cas": "96-48-0", "name": "gamma-butyrolactone", "iupac_name": "oxolan-2-one", "smiles": "O=C1CCCO1", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.0473350268592604 } }, { "id1": { "cas": "1003-38-9", "name": "2,5-dimethyltetrahydrofuran", "iupac_name": "2,5-dimethyloxolane", "smiles": "CC1CCC(C)O1", "inchi": "InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "108-85-0", "name": "bromocyclohexane", "iupac_name": "bromocyclohexane", "smiles": "BrC1CCCCC1", "inchi": "InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2" }, "model_record": { "k_ij": 0.0065330283774738 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "75-37-6", "name": "1,1-difluoroethane [r152a]", "iupac_name": "1,1-difluoroethane", "smiles": "CC(F)F", "inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3" }, "model_record": { "k_ij": -0.0151525270663964 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": -0.0367499318965784 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.1109947312342993 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "model_record": { "k_ij": -0.0261051495012033 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0076637180172646 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": -0.002512187833686 } }, { "id1": { "cas": "112-49-2", "name": "triethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", "smiles": "COCCOCCOCCOC", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.022403110562673 } }, { "id1": { "cas": "95-53-4", "name": "o-methylaniline", "iupac_name": "2-methylaniline", "smiles": "Cc1ccccc1N", "inchi": "InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3" }, "id2": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "model_record": { "k_ij": -0.0534434476362332 } }, { "id1": { "cas": "60-01-5", "name": "butanoic acid-1,2,3-propanetriyl ester", "iupac_name": "2,3-di(butanoyloxy)propyl butanoate", "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0612171813583804 } }, { "id1": { "cas": "60-01-5", "name": "butanoic acid-1,2,3-propanetriyl ester", "iupac_name": "2,3-di(butanoyloxy)propyl butanoate", "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" }, "id2": { "cas": "621-70-5", "name": "hexanoic acid 1,2,3-propanetriyl ester", "iupac_name": "2,3-di(hexanoyloxy)propyl hexanoate", "smiles": "CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC", "inchi": "InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" }, "model_record": { "k_ij": 0.0196587119884271 } }, { "id1": { "cas": "112-62-9", "name": "methyl oleate", "iupac_name": "methyl (z)-octadec-9-enoate", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC", "inchi": "InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1008915117894976 } }, { "id1": { "cas": "112-62-9", "name": "methyl oleate", "iupac_name": "methyl (z)-octadec-9-enoate", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC", "inchi": "InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0019007838620359 } }, { "id1": { "cas": "629-92-5", "name": "nonadecane", "iupac_name": "nonadecane", "smiles": "CCCCCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0020295663431807 } }, { "id1": { "cas": "355-02-2", "name": "perfluoromethylcyclohexane", "iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1553122085112225 } }, { "id1": { "cas": "355-02-2", "name": "perfluoromethylcyclohexane", "iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" }, "id2": { "cas": "74-82-8", "name": "methane", "iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.103021730121431 } }, { "id1": { "cas": "355-02-2", "name": "perfluoromethylcyclohexane", "iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" }, "id2": { "cas": "363-72-4", "name": "pentafluorobenzene", "iupac_name": "1,2,3,4,5-pentafluorobenzene", "smiles": "Fc1cc(F)c(F)c(F)c1F", "inchi": "InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" }, "model_record": { "k_ij": 0.0279990632245858 } }, { "id1": { "cas": "75-97-8", "name": "3,3-dimethyl-2-butanone", "iupac_name": "3,3-dimethylbutan-2-one", "smiles": "CC(=O)C(C)(C)C", "inchi": "InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.0014255955295188 } }, { "id1": { "cas": "75-97-8", "name": "3,3-dimethyl-2-butanone", "iupac_name": "3,3-dimethylbutan-2-one", "smiles": "CC(=O)C(C)(C)C", "inchi": "InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0822487851929283 } }, { "id1": { "cas": "137-32-6", "name": "2-methyl-1-butanol", "iupac_name": "2-methylbutan-1-ol", "smiles": "CCC(C)CO", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0917330203818513 } }, { "id1": { "cas": "6032-29-7", "name": "2-pentanol", "iupac_name": "pentan-2-ol", "smiles": "CCCC(C)O", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0784199922326423 } }, { "id1": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": -0.0263050302160675 } }, { "id1": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1058156864563501 } }, { "id1": { "cas": "75-85-4", "name": "tert-pentanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "id2": { "cas": "919-94-8", "name": "ethyl tert-amyl ether", "iupac_name": "2-ethoxy-2-methylbutane", "smiles": "CCOC(C)(C)CC", "inchi": "InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3" }, "model_record": { "k_ij": -0.0055486557003384 } }, { "id1": { "cas": "74-95-3", "name": "dibromomethane [r30b2]", "iupac_name": "dibromomethane", "smiles": "BrCBr", "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2" }, "id2": { "cas": "74-97-5", "name": "bromochloromethane [r30b1]", "iupac_name": "bromo(chloro)methane", "smiles": "ClCBr", "inchi": "InChI=1S/CH2BrCl/c2-1-3/h1H2" }, "model_record": { "k_ij": 0.0044339236227971 } }, { "id1": { "cas": "74-95-3", "name": "dibromomethane [r30b2]", "iupac_name": "dibromomethane", "smiles": "BrCBr", "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2" }, "id2": { "cas": "75-62-7", "name": "bromotrichloromethane [r10b1]", "iupac_name": "bromo(trichloro)methane", "smiles": "ClC(Cl)(Cl)Br", "inchi": "InChI=1S/CBrCl3/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0109999113169096 } }, { "id1": { "cas": "95-49-8", "name": "o-chlorotoluene", "iupac_name": "1-chloro-2-methylbenzene", "smiles": "Cc1ccccc1Cl", "inchi": "InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" }, "id2": { "cas": "106-43-4", "name": "p-chlorotoluene", "iupac_name": "1-chloro-4-methylbenzene", "smiles": "Cc1ccc(Cl)cc1", "inchi": "InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" }, "model_record": { "k_ij": 0.0003492264893913 } }, { "id1": { "cas": "95-49-8", "name": "o-chlorotoluene", "iupac_name": "1-chloro-2-methylbenzene", "smiles": "Cc1ccccc1Cl", "inchi": "InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1340958948288794 } }, { "id1": { "cas": "93-89-0", "name": "ethyl benzoate", "iupac_name": "ethyl benzoate", "smiles": "CCOC(=O)c1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1023853424133923 } }, { "id1": { "cas": "93-89-0", "name": "ethyl benzoate", "iupac_name": "ethyl benzoate", "smiles": "CCOC(=O)c1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "584-84-9", "name": "2,4-toluene diisocyanate", "iupac_name": "2,4-diisocyanato-1-methylbenzene", "smiles": "Cc1ccc(N=C=O)cc1N=C=O", "inchi": "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" }, "model_record": { "k_ij": -0.0179258581885677 } }, { "id1": { "cas": "93-89-0", "name": "ethyl benzoate", "iupac_name": "ethyl benzoate", "smiles": "CCOC(=O)c1ccccc1", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "id2": { "cas": "822-06-0", "name": "hexamethylene diisocyanate", "iupac_name": "1,6-diisocyanatohexane", "smiles": "O=C=NCCCCCCN=C=O", "inchi": "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" }, "model_record": { "k_ij": -0.0023024082485156 } }, { "id1": { "cas": "106-94-5", "name": "propyl bromide", "iupac_name": "1-bromopropane", "smiles": "CCCBr", "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" }, "id2": { "cas": "623-42-7", "name": "methyl butanoate", "iupac_name": "methyl butanoate", "smiles": "CCCC(=O)OC", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.008471465995134 } }, { "id1": { "cas": "106-94-5", "name": "propyl bromide", "iupac_name": "1-bromopropane", "smiles": "CCCBr", "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" }, "id2": { "cas": "592-50-7", "name": "1-fluoropentane", "iupac_name": "1-fluoropentane", "smiles": "CCCCCF", "inchi": "InChI=1S/C5H11F/c1-2-3-4-5-6/h2-5H2,1H3" }, "model_record": { "k_ij": -0.0052310289756485 } }, { "id1": { "cas": "1569-01-3", "name": "1-propoxy-2-propanol", "iupac_name": "1-propoxypropan-2-ol", "smiles": "CCCOCC(C)O", "inchi": "InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3" }, "id2": { "cas": "107-98-2", "name": "1-methoxy-2-propanol", "iupac_name": "1-methoxypropan-2-ol", "smiles": "COCC(C)O", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0008801162339304 } }, { "id1": { "cas": "623-42-7", "name": "methyl butanoate", "iupac_name": "methyl butanoate", "smiles": "CCCC(=O)OC", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" }, "id2": { "cas": "540-18-1", "name": "amyl butyrate", "iupac_name": "pentyl butanoate", "smiles": "CCCCCOC(=O)CCC", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3" }, "model_record": { "k_ij": -0.0013855272515818 } }, { "id1": { "cas": "36653-82-4", "name": "1-hexadecanol", "iupac_name": "hexadecan-1-ol", "smiles": "CCCCCCCCCCCCCCCCO", "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0013212371995747 } }, { "id1": { "cas": "112-92-5", "name": "1-octadecanol", "iupac_name": "octadecan-1-ol", "smiles": "CCCCCCCCCCCCCCCCCCO", "inchi": "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" }, "model_record": { "k_ij": 0.0099526329084216 } }, { "id1": { "cas": "1120-21-4", "name": "n-undecane", "iupac_name": 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"smiles": "CC1COC(=O)O1", "inchi": "InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0735394762000023 } }, { "id1": { "cas": "2189-60-8", "name": "octylbenzene", "iupac_name": "octylbenzene", "smiles": "CCCCCCCCc1ccccc1", "inchi": "InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1477677198500711 } }, { "id1": { "cas": "2189-60-8", "name": "octylbenzene", "iupac_name": "octylbenzene", "smiles": "CCCCCCCCc1ccccc1", "inchi": "InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3" }, "id2": { "cas": "75-46-7", "name": "fluoroform [r23]", "iupac_name": "fluoroform", "smiles": "FC(F)F", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" }, "model_record": { "k_ij": 0.1246425732162999 } }, { "id1": { "cas": "2189-60-8", "name": "octylbenzene", "iupac_name": "octylbenzene", "smiles": "CCCCCCCCc1ccccc1", "inchi": "InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0784709956558002 } }, { "id1": { "cas": "112-41-4", "name": "1-dodecene", "iupac_name": "dodec-1-ene", "smiles": "C=CCCCCCCCCCC", "inchi": "InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3" }, "id2": { "cas": "95-15-8", "name": "benzo(b)thiophene", "iupac_name": "1-benzothiophene", "smiles": "c1ccc2sccc2c1", "inchi": "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" }, "model_record": { "k_ij": -0.0006614063885686 } }, { "id1": { "cas": "66-25-1", "name": "hexanal", "iupac_name": "hexanal", "smiles": "CCCCCC=O", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0906062395890699 } }, { "id1": { "cas": "124-19-6", "name": "nonanal", "iupac_name": "nonanal", "smiles": "CCCCCCCCC=O", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0837078776708349 } }, { "id1": { "cas": "591-76-4", "name": "2-methylhexane", "iupac_name": "2-methylhexane", "smiles": "CCCCC(C)C", "inchi": "InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3" }, "id2": { "cas": "592-27-8", "name": "2-methylheptane", "iupac_name": "2-methylheptane", "smiles": "CCCCCC(C)C", "inchi": "InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3" }, "model_record": { "k_ij": -0.0057141398805084 } }, { "id1": { "cas": "120-80-9", "name": "1,2-dihydroxybenzene ", "iupac_name": "benzene-1,2-diol", "smiles": "Oc1ccccc1O", "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" }, "id2": { "cas": "150-76-5", "name": "p-methoxyphenol", "iupac_name": "4-methoxyphenol", "smiles": "COc1ccc(O)cc1", "inchi": "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" }, "model_record": { "k_ij": 0.0045442024562843 } }, { "id1": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "id2": { "cas": "78-86-4", "name": "sec-butyl chloride", "iupac_name": "2-chlorobutane", "smiles": "CCC(C)Cl", "inchi": "InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3" }, "model_record": { "k_ij": -0.0054655717554541 } }, { "id1": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0773023778691937 } }, { "id1": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "id2": { "cas": "108-85-0", "name": "bromocyclohexane", "iupac_name": "bromocyclohexane", "smiles": "BrC1CCCCC1", "inchi": "InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2" }, "model_record": { "k_ij": -0.0064797228569687 } }, { "id1": { "cas": "142-68-7", "name": "tetrahydropyran", "iupac_name": "oxane", "smiles": "C1CCOCC1", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" }, "id2": { "cas": "543-59-9", "name": "1-chloropentane", "iupac_name": "1-chloropentane", "smiles": "CCCCCCl", "inchi": "InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3" }, "model_record": { "k_ij": -0.0078293523675728 } }, { "id1": { "cas": 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"iupac_name": "methane", "smiles": "C", "inchi": "InChI=1S/CH4/h1H4" }, "model_record": { "k_ij": 0.0614909552985333 } }, { "id1": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1203657768647791 } }, { "id1": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "id2": { "cas": "110-59-8", "name": "pentanenitrile", "iupac_name": "pentanenitrile", "smiles": "CCCCC#N", "inchi": "InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3" }, "model_record": { "k_ij": 0.003742962640221 } }, { "id1": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "id2": { "cas": "584-84-9", "name": "2,4-toluene diisocyanate", "iupac_name": "2,4-diisocyanato-1-methylbenzene", "smiles": "Cc1ccc(N=C=O)cc1N=C=O", "inchi": "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" }, "model_record": { "k_ij": -0.0028988137044485 } }, { "id1": { "cas": "95-50-1", "name": "o-dichlorobenzene", "iupac_name": "1,2-dichlorobenzene", "smiles": "Clc1ccccc1Cl", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" }, "id2": { "cas": "541-73-1", "name": "m-dichlorobenzene", "iupac_name": "1,3-dichlorobenzene", "smiles": "Clc1cccc(Cl)c1", "inchi": "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" }, "model_record": { "k_ij": 0.0013123583222816 } }, { "id1": { "cas": "90-05-1", "name": "2-methoxyphenol", "iupac_name": "2-methoxyphenol", "smiles": "COc1ccccc1O", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0713069410909969 } }, { "id1": { "cas": "626-67-5", "name": "n-methylpiperidine", "iupac_name": "1-methylpiperidine", "smiles": "CN1CCCCC1", "inchi": "InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3" }, "id2": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", "iupac_name": "2-methoxy-2-methylpropane", "smiles": "COC(C)(C)C", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" }, "model_record": { "k_ij": 0.007303124289678 } }, { "id1": { "cas": "123-54-6", "name": "2,4-pentanedione", "iupac_name": "pentane-2,4-dione", "smiles": "CC(=O)CC(C)=O", "inchi": "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" }, "id2": { "cas": "108-22-5", "name": "isopropenyl acetate", "iupac_name": "prop-1-en-2-yl acetate", "smiles": "C=C(C)OC(C)=O", "inchi": "InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3" }, "model_record": { "k_ij": 0.0250879128785175 } }, { "id1": { "cas": "1634-04-4", "name": "methyl tert-butyl ether (mtbe)", 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"model_record": { "k_ij": 0.0545917586032085 } }, { "id1": { "cas": "111-96-6", "name": "diethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", "smiles": "COCCOCCOC", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" }, "id2": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": -0.0114814039626288 } }, { "id1": { "cas": "111-96-6", "name": "diethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", "smiles": "COCCOCCOC", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" }, "id2": { "cas": "7446-09-5", "name": "sulfur dioxide", "iupac_name": "sulfur dioxide", "smiles": "O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.124480201863132 } }, { "id1": { "cas": "111-96-6", "name": "diethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", "smiles": "COCCOCCOC", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" }, "id2": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "model_record": { "k_ij": -0.0413444509128146 } }, { "id1": { "cas": "111-96-6", "name": "diethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", "smiles": "COCCOCCOC", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0195941989433217 } }, { "id1": { "cas": "111-96-6", "name": "diethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", "smiles": "COCCOCCOC", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" }, "id2": { "cas": "690-39-1", "name": "1,1,1,3,3,3-hexafluoropropane [r236fa]", "iupac_name": "1,1,1,3,3,3-hexafluoropropane", "smiles": "FC(F)(F)CC(F)(F)F", "inchi": "InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2" }, "model_record": { "k_ij": -0.0858197350025975 } }, { "id1": { "cas": "111-96-6", "name": "diethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", "smiles": "COCCOCCOC", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" }, "id2": { "cas": "460-73-1", "name": "1,1,1,3,3-pentafluoropropane [r245fa]", "iupac_name": "1,1,1,3,3-pentafluoropropane", "smiles": "FC(F)CC(F)(F)F", "inchi": "InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2" }, "model_record": { "k_ij": -0.0483778539190648 } }, { "id1": { "cas": "112-72-1", "name": "1-tetradecanol", "iupac_name": "tetradecan-1-ol", "smiles": "CCCCCCCCCCCCCCO", "inchi": "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3" }, "id2": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": 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"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3" }, "id2": { "cas": "919-94-8", "name": "ethyl tert-amyl ether", "iupac_name": "2-ethoxy-2-methylbutane", "smiles": "CCOC(C)(C)CC", "inchi": "InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3" }, "model_record": { "k_ij": 3.494451264120715e-05 } }, { "id1": { "cas": "5989-27-5", "name": "d-(+)-limonene", "iupac_name": "(4r)-1-methyl-4-prop-1-en-2-ylcyclohexene", "smiles": "C=C(C)[C@H]1CC=C(C)CC1", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1322436445338786 } }, { "id1": { "cas": "5989-27-5", "name": "d-(+)-limonene", "iupac_name": "(4r)-1-methyl-4-prop-1-en-2-ylcyclohexene", "smiles": "C=C(C)[C@H]1CC=C(C)CC1", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" }, "id2": { "cas": "74-85-1", "name": 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}, "model_record": { "k_ij": 0.0832737754627806 } }, { "id1": { "cas": "110-67-8", "name": "3-methoxy propionitrile", "iupac_name": "3-methoxypropanenitrile", "smiles": "COCCC#N", "inchi": "InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3" }, "id2": { "cas": "627-20-3", "name": "cis-2-pentene", "iupac_name": "(z)-pent-2-ene", "smiles": "C/C=C\\CC", "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-" }, "model_record": { "k_ij": 0.0333115713053377 } }, { "id1": { "cas": "539-82-2", "name": "ethyl valerate", "iupac_name": "ethyl pentanoate", "smiles": "CCCCC(=O)OCC", "inchi": "InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0733089822231559 } }, { "id1": { "cas": "1190-76-7", "name": "cis-crotonitrile", "iupac_name": "(z)-but-2-enenitrile", "smiles": "C/C=C\\C#N", "inchi": "InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2-" }, 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"k_ij": 0.1039012915398134 } }, { "id1": { "cas": "1077-16-3", "name": "hexylbenzene", "iupac_name": "hexylbenzene", "smiles": "CCCCCCc1ccccc1", "inchi": "InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.1403333044541481 } }, { "id1": { "cas": "109-74-0", "name": "butanenitrile", "iupac_name": "butanenitrile", "smiles": "CCCC#N", "inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" }, "id2": { "cas": "124-38-9", "name": "carbon dioxide", "iupac_name": "carbon dioxide", "smiles": "O=C=O", "inchi": "InChI=1S/CO2/c2-1-3" }, "model_record": { "k_ij": 0.0198639315298998 } }, { "id1": { "cas": "2837-89-0", "name": "1-chloro-1,2,2,2-tetrafluoroethane [r124]", "iupac_name": "2-chloro-1,1,1,2-tetrafluoroethane", "smiles": "FC(Cl)C(F)(F)F", "inchi": "InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": 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"model_record": { "k_ij": -0.0005743163704267 } }, { "id1": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0527566799451958 } }, { "id1": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "C=CC", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" }, "id2": { "cas": "428-59-1", "name": "1,2-epoxy-perfluoropropylene", "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", "smiles": "FC(F)(F)C1(F)OC1(F)F", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" }, "model_record": { "k_ij": 0.0786648796745694 } }, { "id1": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": "InChI=1S/CO/c1-2" }, "id2": { "cas": "630-02-4", "name": "octacosane", "iupac_name": "octacosane", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchi": "InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3" }, "model_record": { "k_ij": 0.10770579132803 } }, { "id1": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": "InChI=1S/CO/c1-2" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0170608220827354 } }, { "id1": { "cas": "630-08-0", "name": "carbon monoxide", "iupac_name": "carbon monoxide", "smiles": "[C-]#[O+]", "inchi": "InChI=1S/CO/c1-2" }, "id2": { "cas": "355-25-9", "name": "perfluorobutane", "iupac_name": "1,1,1,2,2,3,3,4,4,4-decafluorobutane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": 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"name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "model_record": { "k_ij": 0.0192452897580878 } }, { "id1": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "id2": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "model_record": { "k_ij": 0.0197973131306575 } }, { "id1": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "id2": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": -0.0156808497501853 } }, { "id1": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "id2": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "model_record": { "k_ij": -6.364065730969627e-06 } }, { "id1": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0017645083455939 } }, { "id1": { "cas": "420-46-2", "name": "1,1,1-trifluoroethane [r143a]", "iupac_name": "1,1,1-trifluoroethane", "smiles": "CC(F)(F)F", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" }, "id2": { "cas": 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"O=S=O", "inchi": "InChI=1S/O2S/c1-3-2" }, "model_record": { "k_ij": -0.005392024204434 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "76-19-7", "name": "perfluoropropane [r218]", "iupac_name": "1,1,1,2,2,3,3,3-octafluoropropane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11" }, "model_record": { "k_ij": 0.0704431538370477 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "116-14-3", "name": "tetrafluoroethylene", "iupac_name": "1,1,2,2-tetrafluoroethene", "smiles": "FC(F)=C(F)F", "inchi": "InChI=1S/C2F4/c3-1(4)2(5)6" }, "model_record": { "k_ij": 0.0130386943916303 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": 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"id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0011014864163161 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "2314-97-8", "name": "iodotrifluoromethane", "iupac_name": "trifluoro(iodo)methane", "smiles": "FC(F)(F)I", "inchi": "InChI=1S/CF3I/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0633770424761682 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "306-83-2", "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0211567822396329 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "model_record": { "k_ij": -0.0015146094733512 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "690-39-1", "name": "1,1,1,3,3,3-hexafluoropropane [r236fa]", "iupac_name": "1,1,1,3,3,3-hexafluoropropane", "smiles": "FC(F)(F)CC(F)(F)F", "inchi": "InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2" }, "model_record": { "k_ij": 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"cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0234625154071257 } }, { "id1": { "cas": "75-10-5", "name": "difluoromethane [r32]", "iupac_name": "difluoromethane", "smiles": "FCF", "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" }, "id2": { "cas": "66711-86-2", "name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "iupac_name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "smiles": "FC(F)(F)/C=C/C(F)(F)F", "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0297580732925807 } }, { "id1": { "cas": "74-97-5", "name": "bromochloromethane [r30b1]", "iupac_name": "bromo(chloro)methane", "smiles": "ClCBr", "inchi": "InChI=1S/CH2BrCl/c2-1-3/h1H2" }, "id2": { "cas": "75-62-7", "name": "bromotrichloromethane [r10b1]", "iupac_name": "bromo(trichloro)methane", "smiles": "ClC(Cl)(Cl)Br", "inchi": 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"k_ij": -0.0137272926766695 } }, { "id1": { "cas": "122-51-0", "name": "triethyl orthoformate ", "iupac_name": "diethoxymethoxyethane", "smiles": "CCOC(OCC)OCC", "inchi": "InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3" }, "id2": { "cas": "105-53-3", "name": "diethyl malonate", "iupac_name": "diethyl propanedioate", "smiles": "CCOC(=O)CC(=O)OCC", "inchi": "InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": -0.0055334892509218 } }, { "id1": { "cas": "123-25-1", "name": "diethyl succinate", "iupac_name": "diethyl butanedioate", "smiles": "CCOC(=O)CCC(=O)OCC", "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3" }, "id2": { "cas": "822-06-0", "name": "hexamethylene diisocyanate", "iupac_name": "1,6-diisocyanatohexane", "smiles": "O=C=NCCCCCCN=C=O", "inchi": "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" }, "model_record": { "k_ij": 0.0062271824324251 } }, { "id1": { "cas": "1119-40-0", "name": "dimethyl glutarate", "iupac_name": "dimethyl pentanedioate", "smiles": "COC(=O)CCCC(=O)OC", "inchi": "InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3" }, "id2": { "cas": "627-93-0", "name": "dimethyl adipate", "iupac_name": "dimethyl hexanedioate", "smiles": "COC(=O)CCCCC(=O)OC", "inchi": "InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3" }, "model_record": { "k_ij": 0.0037381909079098 } }, { "id1": { "cas": "1119-40-0", "name": "dimethyl glutarate", "iupac_name": "dimethyl pentanedioate", "smiles": "COC(=O)CCCC(=O)OC", "inchi": "InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3" }, "id2": { "cas": "106-65-0", "name": "dimethyl succinate", "iupac_name": "dimethyl butanedioate", "smiles": "COC(=O)CCC(=O)OC", "inchi": "InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": 0.0052157523461857 } }, { "id1": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "593-53-3", "name": "methyl fluoride [r41]", "iupac_name": "fluoromethane", "smiles": "CF", "inchi": "InChI=1S/CH3F/c1-2/h1H3" }, "model_record": { "k_ij": 0.0597456205028934 } }, { "id1": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.038641342711644 } }, { "id1": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "428-59-1", "name": "1,2-epoxy-perfluoropropylene", "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", "smiles": "FC(F)(F)C1(F)OC1(F)F", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" }, "model_record": { "k_ij": 0.0186170508491208 } }, { "id1": { "cas": "76-16-4", "name": "hexafluoroethane [r116]", "iupac_name": "1,1,1,2,2,2-hexafluoroethane", "smiles": "FC(F)(F)C(F)(F)F", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" }, "id2": { "cas": "307-34-6", "name": "perfluoro-n-octane", "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" }, "model_record": { "k_ij": 0.025710394241636 } }, { "id1": { "cas": "4394-85-8", "name": "n-formylmorpholine", "iupac_name": "morpholine-4-carbaldehyde", "smiles": "O=CN1CCOCC1", "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" }, "id2": { "cas": "616-44-4", "name": "3-methyl thiophene", "iupac_name": "3-methylthiophene", "smiles": "Cc1ccsc1", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" }, "model_record": { "k_ij": 0.014656695489029 } }, { "id1": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "model_record": { "k_ij": -0.0037681732028067 } }, { "id1": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "75-19-4", "name": "cyclopropane", "iupac_name": "cyclopropane", "smiles": "C1CC1", "inchi": "InChI=1S/C3H6/c1-2-3-1/h1-3H2" }, "model_record": { "k_ij": 0.0642602538369103 } }, { "id1": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0015050548190082 } }, { "id1": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "3822-68-2", "name": "difluoromethoxytrifluoromethane", "iupac_name": "difluoromethoxy(trifluoro)methane", "smiles": "FC(F)OC(F)(F)F", "inchi": "InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0019268406047367 } }, { "id1": { "cas": "354-33-6", "name": "pentafluoroethane [r125]", "iupac_name": "1,1,1,2,2-pentafluoroethane", "smiles": "FC(F)C(F)(F)F", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "421-14-7", "name": "trifluoromethoxymethane", "iupac_name": "trifluoro(methoxy)methane", "smiles": "COC(F)(F)F", 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"InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0088053008063378 } }, { "id1": { "cas": "122-79-2", "name": "acetic acid phenyl ester", "iupac_name": "phenyl acetate", "smiles": "CC(=O)Oc1ccccc1", "inchi": "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" }, "id2": { "cas": "105-58-8", "name": "carbonic acid diethyl ester", "iupac_name": "diethyl carbonate", "smiles": "CCOC(=O)OCC", "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" }, "model_record": { "k_ij": -0.0037417222284769 } }, { "id1": { "cas": "122-79-2", "name": "acetic acid phenyl ester", "iupac_name": "phenyl acetate", "smiles": "CC(=O)Oc1ccccc1", "inchi": "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" }, "id2": { "cas": "102-09-0", "name": "diphenyl carbonate", "iupac_name": "diphenyl carbonate", "smiles": "O=C(Oc1ccccc1)Oc1ccccc1", "inchi": "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" }, "model_record": { "k_ij": -0.0002183061478013 } }, { "id1": { "cas": "109-83-1", "name": "n-methylethanolamine", "iupac_name": "2-(methylamino)ethanol", "smiles": "CNCCO", "inchi": "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" }, "id2": { "cas": "105-59-9", "name": "methyldiethanolamine (mdea)", "iupac_name": "2-[2-hydroxyethyl(methyl)amino]ethanol", "smiles": "CN(CCO)CCO", "inchi": "InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3" }, "model_record": { "k_ij": 0.0528539087223812 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": -0.0253066054882627 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "143-24-8", "name": "tetraethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane", "smiles": "COCCOCCOCCOCCOC", "inchi": "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" }, "model_record": { "k_ij": -0.0657029554031112 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": -0.0059948251499649 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "3822-68-2", "name": "difluoromethoxytrifluoromethane", "iupac_name": "difluoromethoxy(trifluoro)methane", "smiles": "FC(F)OC(F)(F)F", "inchi": "InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H" }, "model_record": { "k_ij": -0.0359910305156202 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "model_record": { "k_ij": -0.0444970770032253 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": -0.0231486384545678 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0336823160597854 } }, { "id1": { "cas": "353-36-6", "name": "fluoroethane [r161]", "iupac_name": "fluoroethane", "smiles": "CCF", "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" }, "id2": { "cas": "66711-86-2", "name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "iupac_name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "smiles": "FC(F)(F)/C=C/C(F)(F)F", "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0313799191958002 } }, { "id1": { "cas": "628-90-0", "name": "dimethylene glycol dimethyl ether", "iupac_name": "methoxy(methoxymethoxy)methane", "smiles": "COCOCOC", "inchi": "InChI=1S/C4H10O3/c1-5-3-7-4-6-2/h3-4H2,1-2H3" }, "id2": { "cas": "13353-03-2", "name": "trimethylene glycol dimethyl ether", "iupac_name": "methoxy(methoxymethoxymethoxy)methane", "smiles": "COCOCOCOC", "inchi": "InChI=1S/C5H12O4/c1-6-3-8-5-9-4-7-2/h3-5H2,1-2H3" }, "model_record": { "k_ij": 0.0045026988842885 } }, { "id1": { "cas": "75-68-3", "name": "1-chloro-1,1-difluoroethane [r142b]", "iupac_name": "1-chloro-1,1-difluoroethane", "smiles": "CC(F)(F)Cl", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "id2": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "model_record": { "k_ij": 0.0247215529217719 } }, { "id1": { "cas": "75-68-3", "name": "1-chloro-1,1-difluoroethane [r142b]", "iupac_name": "1-chloro-1,1-difluoroethane", "smiles": "CC(F)(F)Cl", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "id2": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "model_record": { "k_ij": 0.0191034445329222 } }, { "id1": { "cas": "75-68-3", "name": "1-chloro-1,1-difluoroethane [r142b]", "iupac_name": "1-chloro-1,1-difluoroethane", "smiles": "CC(F)(F)Cl", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "id2": { "cas": "1717-00-6", "name": "1,1-dichloro-1-fluoroethane [r141b]", "iupac_name": "1,1-dichloro-1-fluoroethane", "smiles": "CC(F)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": 0.007671802538023 } }, { "id1": { "cas": "75-68-3", "name": "1-chloro-1,1-difluoroethane [r142b]", "iupac_name": "1-chloro-1,1-difluoroethane", "smiles": "CC(F)(F)Cl", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" }, "id2": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "model_record": { "k_ij": 0.0091579362354197 } }, { "id1": { "cas": "359-11-5", "name": "trifluoroethene (r1123)", "iupac_name": "1,1,2-trifluoroethene", "smiles": "FC=C(F)F", "inchi": "InChI=1S/C2HF3/c3-1-2(4)5/h1H" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": 0.0128355176809105 } }, { "id1": { "cas": "575-43-9", "name": "1,6-dimethyl naphthalene", "iupac_name": "1,6-dimethylnaphthalene", "smiles": "Cc1ccc2c(C)cccc2c1", "inchi": "InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" }, "id2": { "cas": "120-72-9", "name": "indole", "iupac_name": "1h-indole", "smiles": "c1ccc2[nH]ccc2c1", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" }, "model_record": { "k_ij": 0.0147135960544975 } }, { "id1": { "cas": "90-00-6", "name": "2-ethylphenol", "iupac_name": "2-ethylphenol", "smiles": "CCc1ccccc1O", "inchi": 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{ "id1": { "cas": "109-76-2", "name": "1,3-diaminopropane", "iupac_name": "propane-1,3-diamine", "smiles": "NCCCN", "inchi": "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2" }, "id2": { "cas": "56-18-8", "name": "bis(3-aminopropyl)amine", "iupac_name": "n'-(3-aminopropyl)propane-1,3-diamine", "smiles": "NCCCNCCCN", "inchi": "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" }, "model_record": { "k_ij": -0.4942202286502163 } }, { "id1": { "cas": "74-99-7", "name": "propyne", "iupac_name": "prop-1-yne", "smiles": "C#CC", "inchi": "InChI=1S/C3H4/c1-3-2/h1H,2H3" }, "id2": { "cas": "463-49-0", "name": "propadiene", "iupac_name": "propa-1,2-diene", "smiles": "C=C=C", "inchi": "InChI=1S/C3H4/c1-3-2/h1-2H2" }, "model_record": { "k_ij": 0.0085306189438073 } }, { "id1": { "cas": "106-88-7", "name": "1,2-epoxybutane", "iupac_name": "2-ethyloxirane", "smiles": "CCC1CO1", "inchi": "InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3" }, "id2": { "cas": "558-30-5", "name": "2,2-dimethyloxirane", "iupac_name": "2,2-dimethyloxirane", "smiles": "CC1(C)CO1", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3" }, "model_record": { "k_ij": -0.0033699713920913 } }, { "id1": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "id2": { "cas": "2314-97-8", "name": "iodotrifluoromethane", "iupac_name": "trifluoro(iodo)methane", "smiles": "FC(F)(F)I", "inchi": "InChI=1S/CF3I/c2-1(3,4)5" }, "model_record": { "k_ij": 0.065762494861682 } }, { "id1": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "id2": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "model_record": { "k_ij": 0.0147927691489053 } }, { "id1": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0014427625657242 } }, { "id1": { "cas": "359-35-3", "name": "1,1,2,2-tetrafluoroethane [r134]", "iupac_name": "1,1,2,2-tetrafluoroethane", "smiles": "FC(F)C(F)F", "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" }, "id2": { "cas": "29118-25-0", "name": "(z)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(z)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C\\C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1-" }, "model_record": { "k_ij": 0.0586160192634196 } }, { "id1": { "cas": "107-98-2", "name": "1-methoxy-2-propanol", "iupac_name": "1-methoxypropan-2-ol", "smiles": "COCC(C)O", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" }, "id2": { "cas": "1589-47-5", "name": "2-methoxy-1-propanol", "iupac_name": "2-methoxypropan-1-ol", "smiles": "COC(C)CO", "inchi": "InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0269408253728267 } }, { "id1": { "cas": "107-98-2", "name": "1-methoxy-2-propanol", "iupac_name": "1-methoxypropan-2-ol", "smiles": "COCC(C)O", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" }, "id2": { "cas": "97-64-3", "name": "ethyl lactate", "iupac_name": "ethyl 2-hydroxypropanoate", "smiles": "CCOC(=O)C(C)O", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3" }, "model_record": { "k_ij": 0.0250107298088225 } }, { "id1": { "cas": "143-24-8", "name": "tetraethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane", "smiles": "COCCOCCOCCOCCOC", "inchi": "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" }, "id2": { "cas": "354-23-4", "name": "1,2-dichloro-1,2,2-trifluoroethane [r123a]", "iupac_name": "1,2-dichloro-1,1,2-trifluoroethane", "smiles": "FC(Cl)C(F)(F)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(5)2(4,6)7/h1H" }, "model_record": { "k_ij": -0.0405590022245165 } }, { "id1": { "cas": "97-64-3", "name": "ethyl lactate", "iupac_name": "ethyl 2-hydroxypropanoate", "smiles": "CCOC(=O)C(C)O", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3" }, "id2": { "cas": "108-65-6", "name": "1-methoxyisopropylacetate", "iupac_name": "1-methoxypropan-2-yl acetate", "smiles": "COCC(C)OC(C)=O", "inchi": "InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3" }, "model_record": { "k_ij": 0.0073495779412394 } }, { "id1": { "cas": "470-82-6", "name": "1,8-cineole", "iupac_name": "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane", "smiles": "CC12CCC(CC1)C(C)(C)O2", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3" }, "id2": { "cas": "18172-67-3", "name": "(-)-beta-pinene", "iupac_name": "(1s,5s)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane", "smiles": "C=C1CC[C@H]2C[C@@H]1C2(C)C", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" }, "model_record": { "k_ij": -0.0028502898922683 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "1717-00-6", "name": "1,1-dichloro-1-fluoroethane [r141b]", "iupac_name": "1,1-dichloro-1-fluoroethane", "smiles": "CC(F)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3" }, "model_record": { "k_ij": 0.0477821054208253 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "306-83-2", "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" }, "model_record": { "k_ij": 0.0265479493441044 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "677-21-4", "name": "3,3,3-trifluoropropylene (r1243zf)", "iupac_name": "3,3,3-trifluoroprop-1-ene", "smiles": "C=CC(F)(F)F", "inchi": "InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2" }, "model_record": { "k_ij": 0.0110480527891647 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "3822-68-2", "name": "difluoromethoxytrifluoromethane", "iupac_name": "difluoromethoxy(trifluoro)methane", "smiles": "FC(F)OC(F)(F)F", "inchi": "InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H" }, "model_record": {} }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "421-14-7", "name": "trifluoromethoxymethane", "iupac_name": "trifluoro(methoxy)methane", "smiles": "COC(F)(F)F", "inchi": "InChI=1S/C2H3F3O/c1-6-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0130288088962218 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "model_record": { "k_ij": 3.331626236052062e-05 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "690-39-1", "name": "1,1,1,3,3,3-hexafluoropropane [r236fa]", "iupac_name": "1,1,1,3,3,3-hexafluoropropane", "smiles": "FC(F)(F)CC(F)(F)F", "inchi": "InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2" }, "model_record": { "k_ij": 0.0033008618991248 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "460-73-1", "name": "1,1,1,3,3-pentafluoropropane [r245fa]", "iupac_name": "1,1,1,3,3-pentafluoropropane", "smiles": "FC(F)CC(F)(F)F", "inchi": "InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2" }, "model_record": { "k_ij": -0.0034475866090573 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": -0.0054471498067784 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0078822420630517 } }, { "id1": { "cas": "811-97-2", "name": "1,1,1,2-tetrafluoroethane [r134a]", "iupac_name": "1,1,1,2-tetrafluoroethane", "smiles": "FCC(F)(F)F", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" }, "id2": { "cas": "66711-86-2", "name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "iupac_name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "smiles": "FC(F)(F)/C=C/C(F)(F)F", "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0040429574617639 } }, { "id1": { "cas": "1717-00-6", "name": "1,1-dichloro-1-fluoroethane [r141b]", "iupac_name": "1,1-dichloro-1-fluoroethane", "smiles": "CC(F)(Cl)Cl", "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3" }, "id2": { "cas": "1885-48-9", "name": "2-(difluoromethoxy)-1,1,1-trifluoroethane", "iupac_name": "2-(difluoromethoxy)-1,1,1-trifluoroethane", "smiles": "FC(F)OCC(F)(F)F", "inchi": "InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2" }, "model_record": { "k_ij": 0.0235846176278459 } }, { "id1": { "cas": "100-37-8", "name": "n,n-diethylethanolamine (demea)", "iupac_name": "2-(diethylamino)ethanol", "smiles": "CCN(CC)CCO", "inchi": "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" }, "id2": { "cas": "6291-84-5", "name": "n-methylpropane-1,3-diamine", "iupac_name": "n'-methylpropane-1,3-diamine", "smiles": "CNCCCN", "inchi": "InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3" }, "model_record": { "k_ij": -0.0185264833147544 } }, { "id1": { "cas": "286-20-4", "name": "1,2-epoxycyclohexane", "iupac_name": "7-oxabicyclo[4.1.0]heptane", "smiles": "C1CCC2OC2C1", "inchi": "InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2" }, "id2": { "cas": "930-68-7", "name": "2-cyclohexen-1-one", "iupac_name": "cyclohex-2-en-1-one", "smiles": "O=C1C=CCCC1", "inchi": "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" }, "model_record": { "k_ij": -0.0411889223242989 } }, { "id1": { "cas": "111-40-0", "name": "diethylenetriamine", "iupac_name": "n'-(2-aminoethyl)ethane-1,2-diamine", "smiles": "NCCNCCN", "inchi": "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" }, "id2": { "cas": "140-31-8", "name": "n-(2-aminoethyl)piperazine", "iupac_name": "2-piperazin-1-ylethanamine", "smiles": "NCCN1CCNCC1", "inchi": "InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2" }, "model_record": { "k_ij": 0.0275530948621562 } }, { "id1": { "cas": "2314-97-8", "name": "iodotrifluoromethane", "iupac_name": "trifluoro(iodo)methane", "smiles": "FC(F)(F)I", "inchi": "InChI=1S/CF3I/c2-1(3,4)5" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0354919130038074 } }, { "id1": { "cas": "355-25-9", "name": "perfluorobutane", "iupac_name": "1,1,1,2,2,3,3,4,4,4-decafluorobutane", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14" }, "id2": { "cas": "406-58-6", "name": "1,1,1,3,3-pentafluorobutane", "iupac_name": "1,1,1,3,3-pentafluorobutane", "smiles": "CC(F)(F)CC(F)(F)F", "inchi": "InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3" }, "model_record": { "k_ij": 0.0553167511387327 } }, { "id1": { "cas": "306-83-2", "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "428-59-1", "name": "1,2-epoxy-perfluoropropylene", "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", "smiles": "FC(F)(F)C1(F)OC1(F)F", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" }, "model_record": { "k_ij": 0.0507608397979639 } }, { "id1": { "cas": "306-83-2", "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", "smiles": "FC(F)(F)C(Cl)Cl", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" }, "id2": { "cas": "1885-48-9", "name": "2-(difluoromethoxy)-1,1,1-trifluoroethane", "iupac_name": "2-(difluoromethoxy)-1,1,1-trifluoroethane", "smiles": "FC(F)OCC(F)(F)F", "inchi": "InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2" }, "model_record": { "k_ij": 0.0181153389304559 } }, { "id1": { "cas": "124-73-2", "name": "1,2-dibromotetrafluoroethane", "iupac_name": "1,2-dibromo-1,1,2,2-tetrafluoroethane", "smiles": "FC(F)(Br)C(F)(F)Br", "inchi": "InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8" }, "id2": { "cas": "75-61-6", "name": "dibromodifluoromethane [r12b2]", "iupac_name": "dibromo(difluoro)methane", "smiles": "FC(F)(Br)Br", "inchi": "InChI=1S/CBr2F2/c2-1(3,4)5" }, "model_record": { "k_ij": 0.0032359558007596 } }, { "id1": { "cas": "677-21-4", "name": "3,3,3-trifluoropropylene (r1243zf)", "iupac_name": "3,3,3-trifluoroprop-1-ene", "smiles": "C=CC(F)(F)F", "inchi": "InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": -0.0322550047082261 } }, { "id1": { "cas": "677-21-4", "name": "3,3,3-trifluoropropylene (r1243zf)", "iupac_name": "3,3,3-trifluoroprop-1-ene", "smiles": "C=CC(F)(F)F", "inchi": "InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": -0.0221446287141582 } }, { "id1": { "cas": "124-06-1", "name": "tetradecanoic acid ethyl ester", "iupac_name": "ethyl tetradecanoate", "smiles": "CCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3" }, "id2": { "cas": "628-97-7", "name": "hexadecanoic acid ethyl ester", "iupac_name": "ethyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3" }, "model_record": { "k_ij": 0.0014858282456298 } }, { "id1": { "cas": "628-97-7", "name": "hexadecanoic acid ethyl ester", "iupac_name": "ethyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3" }, "id2": { "cas": "111-62-6", "name": "(z)-9-octadecenoic acid ethyl ester", "iupac_name": "ethyl (z)-octadec-9-enoate", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC", "inchi": "InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-" }, "model_record": { "k_ij": 0.0093618128085167 } }, { "id1": { "cas": "628-97-7", "name": "hexadecanoic acid ethyl ester", "iupac_name": "ethyl hexadecanoate", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3" }, "id2": { "cas": "544-35-4", "name": "(z,z)-9,12-octadecadienoic acid ethyl ester", "iupac_name": "ethyl (9z,12z)-octadeca-9,12-dienoate", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC", "inchi": "InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-" }, "model_record": { "k_ij": 0.0024754161603706 } }, { "id1": { "cas": "229-87-8", "name": "phenanthridine", "iupac_name": "phenanthridine", "smiles": "c1ccc2c(c1)cnc1ccccc12", "inchi": "InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" }, "id2": { "cas": "262-20-4", "name": "phenoxathiin", "iupac_name": "phenoxathiine", "smiles": "c1ccc2c(c1)Oc1ccccc1S2", "inchi": "InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H" }, "model_record": { "k_ij": -0.0259537467155805 } }, { "id1": { "cas": "3822-68-2", "name": "difluoromethoxytrifluoromethane", "iupac_name": "difluoromethoxy(trifluoro)methane", "smiles": "FC(F)OC(F)(F)F", "inchi": "InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H" }, "id2": { "cas": "421-14-7", "name": "trifluoromethoxymethane", "iupac_name": "trifluoro(methoxy)methane", "smiles": "COC(F)(F)F", "inchi": "InChI=1S/C2H3F3O/c1-6-2(3,4)5/h1H3" }, "model_record": { "k_ij": -0.0188522741663866 } }, { "id1": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "id2": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": -0.0011928091612151 } }, { "id1": { "cas": "431-89-0", "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", "smiles": "FC(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0015300948623606 } }, { "id1": { "cas": "10061-01-5", "name": "cis-1,3-dichloro-1-propene", "iupac_name": "(z)-1,3-dichloroprop-1-ene", "smiles": "Cl/C=C\\CCl", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-" }, "id2": { "cas": "10061-02-6", "name": "trans-1,3-dichloro-1-propene", "iupac_name": "(e)-1,3-dichloroprop-1-ene", "smiles": "Cl/C=C/CCl", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" }, "model_record": { "k_ij": -0.0003345856872417 } }, { "id1": { "cas": "1445-79-0", "name": "trimethylgallium", "iupac_name": "trimethylgallane", "smiles": "[CH3].[CH3].[CH3].[Ga]", "inchi": "InChI=1S/3CH3.Ga/h3*1H3;" }, "id2": { "cas": "1115-99-7", "name": "triethylgallium", "iupac_name": "triethylgallane", "smiles": "[CH2]C.[CH2]C.[CH2]C.[Ga]", "inchi": "InChI=1S/3C2H5.Ga/c3*1-2;/h3*1H2,2H3;" }, "model_record": { "k_ij": -0.0555379772992861 } }, { "id1": { "cas": "1445-79-0", "name": "trimethylgallium", "iupac_name": "trimethylgallane", "smiles": "[CH3].[CH3].[CH3].[Ga]", "inchi": "InChI=1S/3CH3.Ga/h3*1H3;" }, "id2": { "cas": "1184-58-3", "name": "dimethylaluminum chloride", "iupac_name": "chloro(dimethyl)alumane", "smiles": "[Al+].[CH3].[CH3].[Cl-]", "inchi": "InChI=1S/2CH3.Al.ClH/h2*1H3;;1H/q;;+1;/p-1" }, "model_record": { "k_ij": -0.003402383126584 } }, { "id1": { "cas": "375-03-1", "name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane [hfe347mcc]", "iupac_name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane", "smiles": "COC(F)(F)C(F)(F)C(F)(F)F", "inchi": "InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3" }, "id2": { "cas": "756-13-8", "name": "dodecafluoro-2-methylpentan-3-one", "iupac_name": "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one", "smiles": "O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18" }, "model_record": { "k_ij": 0.0186120943493763 } }, { "id1": { "cas": "406-58-6", "name": "1,1,1,3,3-pentafluorobutane", "iupac_name": "1,1,1,3,3-pentafluorobutane", "smiles": "CC(F)(F)CC(F)(F)F", "inchi": "InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3" }, "id2": { "cas": "756-13-8", "name": "dodecafluoro-2-methylpentan-3-one", "iupac_name": "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one", "smiles": "O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F", "inchi": "InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18" }, "model_record": { "k_ij": 0.0087398817844883 } }, { "id1": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "id2": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0065378124552367 } }, { "id1": { "cas": "754-12-1", "name": "2,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", "smiles": "C=C(F)C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" }, "id2": { "cas": "2730-62-3", "name": "2-chloro-3,3,3-trifluoropropene", "iupac_name": "2-chloro-3,3,3-trifluoroprop-1-ene", "smiles": "C=C(Cl)C(F)(F)F", "inchi": "InChI=1S/C3H2ClF3/c1-2(4)3(5,6)7/h1H2" }, "model_record": { "k_ij": 0.0125714845198128 } }, { "id1": { "cas": "29118-24-9", "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", "smiles": "F/C=C/C(F)(F)F", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" }, "id2": { "cas": "66711-86-2", "name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "iupac_name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", "smiles": "FC(F)(F)/C=C/C(F)(F)F", "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+" }, "model_record": { "k_ij": 0.0080135025939028 } } ]