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260.76975, "mu": 2.92897, "nb": 3.0 } }, { "identifier": { "cas": "102155-32-8", "name": "2,4,6-trimethylheptadecane", "smiles": "CCCCCCCCCCCC(C)CC(C)CC(C)C", "inchi": "InChI=1S/C20H42/c1-6-7-8-9-10-11-12-13-14-15-19(4)17-20(5)16-18(2)3/h18-20H,6-17H2,1-5H3" }, "molarweight": 282.329, "model_record": { "m": 10.51738, "sigma": 3.58534, "epsilon_k": 217.93139 } }, { "identifier": { "cas": "98-56-6", "name": "p-chlorobenzotrifluoride", "iupac_name": "1-chloro-4-(trifluoromethyl)benzene", "smiles": "FC(F)(F)c1ccc(Cl)cc1", "inchi": "InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H" }, "molarweight": 179.995, "model_record": { "m": 3.66254, "sigma": 3.67718, "epsilon_k": 260.99311, "mu": 1.58 } }, { "identifier": { "cas": "922-62-3", "name": "cis-3-methyl-2-pentene", "iupac_name": "(z)-3-methylpent-2-ene", "smiles": "C/C=C(/C)CC", "inchi": "InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4-" }, "molarweight": 84.094, "model_record": { "m": 3.0324, "sigma": 3.70666, "epsilon_k": 241.14549 } }, 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"iupac_name": "chloro(trimethyl)silane", "smiles": "C[Si](C)(C)Cl", "inchi": "InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3" }, "molarweight": 108.016, "model_record": { "m": 2.82445, "sigma": 3.83436, "epsilon_k": 237.09078, "mu": 2.08 } }, { "identifier": { "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)" }, "molarweight": 93.982, "model_record": { "m": 3.79691, "sigma": 2.9282, "epsilon_k": 295.94818, "kappa_ab": 0.0189, "epsilon_k_ab": 1875.45062, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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" }, "molarweight": 96.038, "model_record": { "m": 2.65595, "sigma": 3.60968, "epsilon_k": 276.30649, "mu": 1.6 } }, { "identifier": { "cas": "628-71-7", "name": "1-heptyne", "iupac_name": "hept-1-yne", "smiles": "C#CCCCCC", "inchi": 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}, "molarweight": 142.136, "model_record": { "m": 4.53851, "sigma": 3.73538, "epsilon_k": 244.4656, "mu": 2.66, "nb": 1.0 } }, { "identifier": { "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" }, "molarweight": 102.104, "model_record": { "m": 3.45243, "sigma": 3.70913, "epsilon_k": 235.33454, "mu": 1.21, "nb": 1.0 } }, { "identifier": { "cas": "756-79-6", "name": "methyl-phosphonic acid dimethyl ester", "iupac_name": "[methoxy(methyl)phosphoryl]oxymethane", "smiles": "COP(C)(=O)OC", "inchi": "InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3" }, "molarweight": 124.029, "model_record": { "m": 3.8572, "sigma": 3.37305, "epsilon_k": 288.31614, "nb": 3.0 } }, { "identifier": { "cas": "1502-22-3", "name": "2-(1-cyclohexen-1-yl)cyclohexanone", "iupac_name": "2-(cyclohexen-1-yl)cyclohexan-1-one", "smiles": "O=C1CCCCC1C1=CCCCC1", "inchi": 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"InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3" }, "molarweight": 200.105, "model_record": { "m": 3.21305, "sigma": 4.34672, "epsilon_k": 375.90064, "mu": 2.09, "nb": 4.0 } }, { "identifier": { "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)" }, "molarweight": 144.115, "model_record": { "m": 4.52532, "sigma": 3.69205, "epsilon_k": 270.90527, "kappa_ab": 0.01011, "epsilon_k_ab": 2924.31072, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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" }, "molarweight": 112.125, "model_record": { "m": 2.93798, "sigma": 3.97827, "epsilon_k": 303.94822 } }, { "identifier": { "cas": "334-48-5", "name": "capric acid", "iupac_name": "decanoic acid", "smiles": "CCCCCCCCCC(=O)O", "inchi": 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4.0176, "epsilon_k": 277.98748 } }, { "identifier": { "cas": "616-39-7", "name": "methyl diethyl amine", "iupac_name": "n-ethyl-n-methylethanamine", "smiles": "CCN(C)CC", "inchi": "InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3" }, "molarweight": 87.105, "model_record": { "m": 2.97431, "sigma": 3.74285, "epsilon_k": 239.8109, "nb": 1.0 } }, { "identifier": { "cas": "135-19-3", "name": "2-naphthol", "iupac_name": "naphthalen-2-ol", "smiles": "Oc1ccc2ccccc2c1", "inchi": "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" }, "molarweight": 144.058, "model_record": { "m": 2.98372, "sigma": 3.9732, "epsilon_k": 368.17562, "kappa_ab": 0.02699, "epsilon_k_ab": 2629.51966, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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)" }, "molarweight": 88.052, "model_record": { "m": 4.70085, "sigma": 2.98499, "epsilon_k": 212.88224, "kappa_ab": 0.30395, 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"sigma": 4.44563, "epsilon_k": 398.11092, "mu": 1.39 } }, { "identifier": { "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" }, "molarweight": 97.969, "model_record": { "m": 2.60845, "sigma": 3.42068, "epsilon_k": 280.76296, "mu": 1.8 } }, { "identifier": { "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" }, "molarweight": 72.058, "model_record": { "m": 2.82623, "sigma": 3.40913, "epsilon_k": 248.43336, "mu": 2.01, "nb": 1.0 } }, { "identifier": { "cas": "2050-92-2", "name": "dipentylamine", "iupac_name": "n-pentylpentan-1-amine", "smiles": "CCCCCNCCCCC", "inchi": "InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3" }, "molarweight": 157.183, "model_record": { "m": 2.56902, "sigma": 4.5, "epsilon_k": 144.03655, "kappa_ab": 0.05686, "epsilon_k_ab": 4342.09561, "na": 1.0, "nb": 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"identifier": { "cas": "7642-10-6", "name": "cis-3-heptene", "iupac_name": "(z)-hept-3-ene", "smiles": "CC/C=C\\CCC", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5-" }, "molarweight": 98.11, "model_record": { "m": 3.34582, "sigma": 3.7832, "epsilon_k": 243.01149 } }, { "identifier": { "cas": "103-73-1", "name": "ethoxybenzene", "iupac_name": "ethoxybenzene", "smiles": "CCOc1ccccc1", "inchi": "InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3" }, "molarweight": 122.073, "model_record": { "m": 3.82096, "sigma": 3.57923, "epsilon_k": 277.62899, "mu": 1.40003, "nb": 1.0 } }, { "identifier": { "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" }, "molarweight": 168.188, "model_record": { "m": 5.4321, "sigma": 3.81379, "epsilon_k": 245.17208 } }, { "identifier": { "cas": "66205-02-5", "name": "7-butyl-1-hexyl-1,2,3,4-tetrahydronaphthalene", "iupac_name": 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199.51212, "nb": 2.0 } }, { "identifier": { "cas": "112-60-7", "name": "tetraethylene glycol", "iupac_name": "2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol", "smiles": "OCCOCCOCCOCCO", "inchi": "InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2" }, "molarweight": 194.115, "model_record": { "m": 7.80456, "sigma": 2.94878, "epsilon_k": 101.98846, "kappa_ab": 0.13605, "epsilon_k_ab": 3339.48959, "na": 2.0, "nb": 5.0 } }, { "identifier": { "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" }, "molarweight": 100.052, "model_record": { "m": 3.57924, "sigma": 3.39218, "epsilon_k": 242.60295, "mu": 1.67, "nb": 2.0 } }, { "identifier": { "cas": "1795-16-0", "name": "n-decylcyclohexane", "iupac_name": "decylcyclohexane", "smiles": "CCCCCCCCCCC1CCCCC1", "inchi": "InChI=1S/C16H32/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h16H,2-15H2,1H3" }, "molarweight": 224.25, "model_record": { "m": 6.10523, "sigma": 3.98296, "epsilon_k": 270.33241 } }, { "identifier": { "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" }, "molarweight": 136.125, "model_record": { "m": 3.72303, "sigma": 3.91098, "epsilon_k": 280.38514 } }, { "identifier": { "cas": "110-57-6", "name": "1,4-dichloro-trans-2-butene", "iupac_name": "(e)-1,4-dichlorobut-2-ene", "smiles": "ClC/C=C/CCl", "inchi": "InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+" }, "molarweight": 123.985, "model_record": { "m": 3.83059, "sigma": 3.33815, "epsilon_k": 274.10452 } }, { "identifier": { "cas": "7783-06-4", "name": "hydrogen sulfide", "iupac_name": "sulfane", "smiles": "S", "inchi": "InChI=1S/H2S/h1H2" }, "molarweight": 33.988, "model_record": { "m": 1.63175, "sigma": 3.06168, "epsilon_k": 227.15574, "mu": 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"identifier": { "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" }, "molarweight": 112.125, "model_record": { "m": 3.44236, "sigma": 3.88527, "epsilon_k": 243.22029 } }, { "identifier": { "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" }, "molarweight": 142.099, "model_record": { "m": 4.24531, "sigma": 3.60968, "epsilon_k": 262.58064, "mu": 1.92, "nb": 2.0 } }, { "identifier": { "cas": "1679-09-0", "name": "2-methyl-2-butyl mercaptan", "iupac_name": "2-methylbutane-2-thiol", "smiles": "CCC(C)(C)S", "inchi": "InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3" }, "molarweight": 104.066, "model_record": { "m": 2.31874, "sigma": 4.20535, "epsilon_k": 296.80041, "kappa_ab": 0.01772, "epsilon_k_ab": 967.97722, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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" }, "molarweight": 99.105, "model_record": { "m": 2.6654, "sigma": 3.93397, "epsilon_k": 287.14191, "mu": 0.92, "nb": 1.0 } }, { "identifier": { "cas": "591-93-5", "name": "1,4-pentadiene", "iupac_name": "penta-1,4-diene", "smiles": "C=CCC=C", "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2" }, "molarweight": 68.063, "model_record": { "m": 2.54223, "sigma": 3.68026, "epsilon_k": 233.50921 } }, { "identifier": { "cas": "638-53-9", "name": "tridecanoic acid", "iupac_name": "tridecanoic acid", "smiles": "CCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)" }, "molarweight": 214.193, "model_record": { "m": 3.95264, "sigma": 4.5, "epsilon_k": 324.75921, "kappa_ab": 0.00124, "epsilon_k_ab": 4246.25441, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "62-75-9", "name": "dimethylnitrosamine", "iupac_name": "n,n-dimethylnitrous amide", "smiles": "CN(C)N=O", "inchi": "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3" }, "molarweight": 74.048, "model_record": { "m": 3.22747, "sigma": 3.17249, "epsilon_k": 264.44065, "mu": 3.98, "nb": 2.0 } }, { "identifier": { "cas": "126-98-7", "name": "methacrylonitrile", "iupac_name": "2-methylprop-2-enenitrile", "smiles": "C=C(C)C#N", "inchi": "InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3" }, "molarweight": 67.042, "model_record": { "m": 2.67194, "sigma": 3.49665, "epsilon_k": 247.41785, "mu": 3.69, "nb": 1.0 } }, { "identifier": { "cas": "563-46-2", "name": "2-methyl-1-butene", "iupac_name": "2-methylbut-1-ene", "smiles": "C=C(C)CC", "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3" }, "molarweight": 70.078, "model_record": { "m": 2.6183, "sigma": 3.70315, "epsilon_k": 232.75728 } }, { "identifier": { "cas": "506-12-7", "name": "margarinic acid", "iupac_name": "heptadecanoic acid", "smiles": "CCCCCCCCCCCCCCCCC(=O)O", "inchi": "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" }, "molarweight": 270.256, "model_record": { "m": 7.32587, "sigma": 3.93445, "epsilon_k": 271.10356, "kappa_ab": 0.00669, "epsilon_k_ab": 3372.71486, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "3522-94-9", "name": "2,2,5-trimethylhexane", "iupac_name": "2,2,5-trimethylhexane", "smiles": "CC(C)CCC(C)(C)C", "inchi": "InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3" }, "molarweight": 128.157, "model_record": { "m": 3.79634, "sigma": 3.9655, "epsilon_k": 239.72328 } }, { "identifier": { "cas": "95-68-1", "name": "2,4-dimethylaniline", "iupac_name": "2,4-dimethylaniline", "smiles": "Cc1ccc(N)c(C)c1", "inchi": "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" }, "molarweight": 121.089, "model_record": { "m": 4.36025, "sigma": 3.39878, "epsilon_k": 231.05137, "kappa_ab": 0.9, "epsilon_k_ab": 1710.41134, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "110-45-2", "name": 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"model_record": { "m": 10.75817, "sigma": 3.61766, "epsilon_k": 220.53992 } }, { "identifier": { "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" }, "molarweight": 114.104, "model_record": { "m": 3.94757, "sigma": 3.62582, "epsilon_k": 251.77395, "mu": 2.5, "nb": 1.0 } }, { "identifier": { "cas": "535-77-3", "name": "3-isopropyltoluene", "iupac_name": "1-methyl-3-propan-2-ylbenzene", "smiles": "Cc1cccc(C(C)C)c1", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3" }, "molarweight": 134.11, "model_record": { "m": 3.57105, "sigma": 3.91576, "epsilon_k": 286.2197 } }, { "identifier": { "cas": "589-53-7", "name": "4-methylheptane", "iupac_name": "4-methylheptane", "smiles": "CCCC(C)CCC", "inchi": "InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3" }, "molarweight": 114.141, "model_record": { "m": 3.62643, "sigma": 3.88212, "epsilon_k": 244.25758 } }, { "identifier": { "cas": 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3.9618, "epsilon_k": 253.10523 } }, { "identifier": { "cas": "562-49-2", "name": "3,3-dimethylpentane", "iupac_name": "3,3-dimethylpentane", "smiles": "CCC(C)(C)CC", "inchi": "InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3" }, "molarweight": 100.125, "model_record": { "m": 2.83955, "sigma": 4.04878, "epsilon_k": 257.23007 } }, { "identifier": { "cas": "25117-32-2", "name": "5-methyltetradecane", "iupac_name": "5-methyltetradecane", "smiles": "CCCCCCCCCC(C)CCCC", "inchi": "InChI=1S/C15H32/c1-4-6-8-9-10-11-12-14-15(3)13-7-5-2/h15H,4-14H2,1-3H3" }, "molarweight": 212.25, "model_record": { "m": 5.84363, "sigma": 4.02882, "epsilon_k": 258.55325 } }, { "identifier": { "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" }, "molarweight": 130.099, "model_record": { "m": 4.45471, "sigma": 3.54323, "epsilon_k": 238.21995, "nb": 2.0 } }, { "identifier": { "cas": "355-17-9", "name": 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"name": "cis-3-octene", "iupac_name": "(z)-oct-3-ene", "smiles": "CC/C=C\\CCCC", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5-" }, "molarweight": 112.125, "model_record": { "m": 3.25207, "sigma": 3.99479, "epsilon_k": 263.47258 } }, { "identifier": { "cas": "488-23-3", "name": "1,2,3,4-tetramethylbenzene", "iupac_name": "1,2,3,4-tetramethylbenzene", "smiles": "Cc1ccc(C)c(C)c1C", "inchi": "InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" }, "molarweight": 134.11, "model_record": { "m": 3.67876, "sigma": 3.83744, "epsilon_k": 302.84898 } }, { "identifier": { "cas": "3875-51-2", "name": "isopropylcyclopentane", "iupac_name": "propan-2-ylcyclopentane", "smiles": "CC(C)C1CCCC1", "inchi": "InChI=1S/C8H16/c1-7(2)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3" }, "molarweight": 112.125, "model_record": { "m": 2.92875, "sigma": 4.04986, "epsilon_k": 283.74552 } }, { "identifier": { "cas": "18720-66-6", "name": "6-methyl-3-heptanol", "iupac_name": "6-methylheptan-3-ol", "smiles": "CCC(O)CCC(C)C", "inchi": "InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3" }, "molarweight": 130.136, "model_record": { "m": 2.51349, "sigma": 4.5, "epsilon_k": 334.2126, "kappa_ab": 0.0001, "epsilon_k_ab": 2713.91691, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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" }, "molarweight": 102.104, "model_record": { "m": 3.44898, "sigma": 3.70437, "epsilon_k": 223.19069, "mu": 1.22, "nb": 1.0 } }, { "identifier": { "cas": "92-51-3", "name": "bicyclohexyl", "iupac_name": "cyclohexylcyclohexane", "smiles": "C1CCC(C2CCCCC2)CC1", "inchi": "InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2" }, "molarweight": 166.172, "model_record": { "m": 3.77434, "sigma": 4.13231, "epsilon_k": 313.68814 } }, { "identifier": { "cas": "61868-08-4", "name": "2,4-dimethylhexadecane", "smiles": "CCCCCCCCCCCCC(C)CC(C)C", "inchi": "InChI=1S/C18H38/c1-5-6-7-8-9-10-11-12-13-14-15-18(4)16-17(2)3/h17-18H,5-16H2,1-4H3" }, "molarweight": 254.297, "model_record": { "m": 9.85593, "sigma": 3.5461, "epsilon_k": 217.7381 } }, { "identifier": { "cas": "112-15-2", "name": "diethylene glycol monoethyl ether acetate", "iupac_name": "2-(2-ethoxyethoxy)ethyl acetate", "smiles": "CCOCCOCCOC(C)=O", "inchi": "InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3" }, "molarweight": 176.105, "model_record": { "m": 5.07778, "sigma": 3.61687, "epsilon_k": 259.75485, "nb": 4.0 } }, { "identifier": { "cas": "55000-53-8", "name": "1,4-dimethyl-5-octylnaphthalene", "iupac_name": "1,4-dimethyl-5-octylnaphthalene", "smiles": "CCCCCCCCc1cccc2c(C)ccc(C)c12", "inchi": "InChI=1S/C20H28/c1-4-5-6-7-8-9-11-18-12-10-13-19-16(2)14-15-17(3)20(18)19/h10,12-15H,4-9,11H2,1-3H3" }, "molarweight": 268.219, "model_record": { "m": 6.74693, "sigma": 3.93047, "epsilon_k": 300.50964 } }, { "identifier": { "cas": "638-02-8", "name": "2,5-dimethyl 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"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" }, "molarweight": 116.12, "model_record": { "m": 3.45444, "sigma": 3.85157, "epsilon_k": 240.98121, "nb": 1.0 } }, { "identifier": { "cas": "605-02-7", "name": "1-phenylnaphthalene", "iupac_name": "1-phenylnaphthalene", "smiles": "c1ccc(-c2cccc3ccccc23)cc1", "inchi": "InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-12H" }, "molarweight": 204.094, "model_record": { "m": 4.67811, "sigma": 3.87973, "epsilon_k": 341.50457 } }, { "identifier": { "cas": "53716-82-8", "name": "(1s,5r)-6,8-dioxabicyclo(3.2.1)octan-4-one", "iupac_name": "(1s,5r)-6,8-dioxabicyclo[3.2.1]octan-4-one", "smiles": "O=C1CC[C@H]2CO[C@@H]1O2", "inchi": "InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2/t4-,6+/m0/s1" }, "molarweight": 128.047, "model_record": { "m": 3.66204, "sigma": 3.42079, "epsilon_k": 329.22522, "nb": 3.0 } }, { 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"InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3" }, "molarweight": 310.36, "model_record": { "m": 9.17236, "sigma": 3.90739, "epsilon_k": 249.07771 } }, { "identifier": { "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" }, "molarweight": 125.12, "model_record": { "m": 4.07552, "sigma": 3.74611, "epsilon_k": 286.94506, "nb": 1.0 } }, { "identifier": { "cas": "2216-51-5", "name": "(1r,2s,5r)-(-)-2-isopropyl-5-methyl-cyclohexanol", "iupac_name": "(1r,2s,5r)-5-methyl-2-propan-2-ylcyclohexan-1-ol", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" }, "molarweight": 156.151, "model_record": { "m": 3.80053, "sigma": 4.03284, "epsilon_k": 294.34588, "kappa_ab": 0.00178, "epsilon_k_ab": 2640.49485, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "7783-66-6", "name": "iodine fluoride ", "iupac_name": "pentafluoro-lambda5-iodane", "smiles": "FI(F)(F)(F)F", "inchi": "InChI=1S/F5I/c1-6(2,3,4)5" }, "molarweight": 221.896, "model_record": { "m": 4.47908, "sigma": 2.71264, "epsilon_k": 224.82944 } }, { "identifier": { "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)" }, "molarweight": 46.005, "model_record": { "m": 1.83695, "sigma": 2.97665, "epsilon_k": 191.73238, "kappa_ab": 0.60493, "epsilon_k_ab": 2287.69614, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "106-27-4", "name": "isoamyl butyrate", "iupac_name": "3-methylbutyl butanoate", "smiles": "CCCC(=O)OCCC(C)C", "inchi": "InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3" }, "molarweight": 158.131, "model_record": { "m": 4.32649, "sigma": 3.86864, "epsilon_k": 257.58553, "nb": 2.0 } }, { "identifier": { "cas": "1191-87-3", "name": "penta ethylene glycol dimethyl ether", "iupac_name": "1-methoxy-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethane", "smiles": "COCCOCCOCCOCCOCCOC", "inchi": "InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" }, "molarweight": 266.173, "model_record": { "m": 4.49672, "sigma": 4.39623, "epsilon_k": 342.24329, "nb": 6.0 } }, { "identifier": { "cas": "107-19-7", "name": "2-propyn-1-ol", "iupac_name": "prop-2-yn-1-ol", "smiles": "C#CCO", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2" }, "molarweight": 56.026, "model_record": { "m": 1.41083, "sigma": 3.946, "epsilon_k": 453.72285, "kappa_ab": 0.0001, "epsilon_k_ab": 2544.80628, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "625-50-3", "name": "n-ethylacetamide", "iupac_name": "n-ethylacetamide", "smiles": "CCN=C(C)O", "inchi": "InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)" }, "molarweight": 87.068, "model_record": { "m": 1.579, "sigma": 4.5, "epsilon_k": 475.98222, "kappa_ab": 0.00116, "epsilon_k_ab": 3078.16009, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "611-32-5", "name": "8-methylquinoline", "iupac_name": "8-methylquinoline", "smiles": "Cc1cccc2cccnc12", "inchi": "InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" }, "molarweight": 143.073, "model_record": { "m": 3.4651, "sigma": 3.81371, "epsilon_k": 346.42185, "mu": 1.86, "nb": 1.0 } }, { "identifier": { "cas": "5419-55-6", "name": "boric acid, triisopropyl ester", "iupac_name": "tripropan-2-yl borate", "smiles": "CC(C)OB(OC(C)C)OC(C)C", "inchi": "InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3" }, "molarweight": 188.158, "model_record": { "m": 5.27377, "sigma": 3.83198, "epsilon_k": 208.51683, "nb": 3.0 } }, { "identifier": { "cas": "98-08-8", "name": "1',1',1'-trifluorotoluene", "iupac_name": "trifluoromethylbenzene", "smiles": "FC(F)(F)c1ccccc1", "inchi": "InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" }, "molarweight": 146.034, "model_record": { "m": 3.52315, "sigma": 3.62229, "epsilon_k": 237.17303, "mu": 2.86 } }, { "identifier": { 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"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" }, "molarweight": 92.039, "model_record": { "m": 2.5634, "sigma": 3.74811, "epsilon_k": 263.48813, "mu": 2.0 } }, { "identifier": { "cas": "75-66-1", "name": "2-methyl-2-propanethiol", "iupac_name": "2-methylpropane-2-thiol", "smiles": "CC(C)(C)S", "inchi": "InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3" }, "molarweight": 90.05, "model_record": { "m": 2.43255, "sigma": 3.92458, "epsilon_k": 267.04789, "kappa_ab": 0.00653, "epsilon_k_ab": 873.43796, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "57018-52-7", "name": "1-tert-butoxy-2-propanol", "iupac_name": "1-[(2-methylpropan-2-yl)oxy]propan-2-ol", "smiles": "CC(O)COC(C)(C)C", "inchi": "InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3" }, "molarweight": 132.115, "model_record": { "m": 3.97465, "sigma": 3.74381, "epsilon_k": 250.94794, "kappa_ab": 0.00277, "epsilon_k_ab": 1753.34913, 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"CCCCC(CCCC)CCCCCCCCC(CCCC)CCCC", "inchi": "InChI=1S/C26H54/c1-5-9-19-25(20-10-6-2)23-17-15-13-14-16-18-24-26(21-11-7-3)22-12-8-4/h25-26H,5-24H2,1-4H3" }, "molarweight": 366.423, "model_record": { "m": 9.49068, "sigma": 4.07411, "epsilon_k": 255.43755 } }, { "identifier": { "cas": "354-58-5", "name": "1,1,1-trichloro-2,2,2-trifluoro ethane [r113a]", "iupac_name": "1,1,1-trichloro-2,2,2-trifluoroethane", "smiles": "FC(F)(F)C(Cl)(Cl)Cl", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8" }, "molarweight": 185.902, "model_record": { "m": 2.73686, "sigma": 3.77704, "epsilon_k": 236.46641 } }, { "identifier": { "cas": "4292-75-5", "name": "hexylcyclohexane", "iupac_name": "hexylcyclohexane", "smiles": "CCCCCCC1CCCCC1", "inchi": "InChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3" }, "molarweight": 168.188, "model_record": { "m": 4.50983, "sigma": 4.00147, "epsilon_k": 276.55133 } }, { "identifier": { "cas": "95-87-4", "name": "2,5-dimethylphenol", "iupac_name": "2,5-dimethylphenol", 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"identifier": { "cas": "18435-20-6", "name": "2,3-dimethyltridecane", "iupac_name": "2,3-dimethyltridecane", "smiles": "CCCCCCCCCCC(C)C(C)C", "inchi": "InChI=1S/C15H32/c1-5-6-7-8-9-10-11-12-13-15(4)14(2)3/h14-15H,5-13H2,1-4H3" }, "molarweight": 212.25, "model_record": { "m": 5.56484, "sigma": 4.09433, "epsilon_k": 265.68219 } }, { "identifier": { "cas": "1070-87-7", "name": "2,2,4,4-tetramethylpentane", "iupac_name": "2,2,4,4-tetramethylpentane", "smiles": "CC(C)(C)CC(C)(C)C", "inchi": "InChI=1S/C9H20/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3" }, "molarweight": 128.157, "model_record": { "m": 3.23856, "sigma": 4.1762, "epsilon_k": 259.96116 } }, { "identifier": { "cas": "55000-56-1", "name": "2-butyl-3-hexylnaphthalene", "iupac_name": "2-butyl-3-hexylnaphthalene", "smiles": "CCCCCCc1cc2ccccc2cc1CCCC", "inchi": "InChI=1S/C20H28/c1-3-5-7-8-12-18-16-20-14-10-9-13-19(20)15-17(18)11-6-4-2/h9-10,13-16H,3-8,11-12H2,1-2H3" }, "molarweight": 268.219, "model_record": { "m": 6.67505, "sigma": 3.96247, "epsilon_k": 294.46499 } }, { "identifier": { "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" }, "molarweight": 114.028, "model_record": { "m": 2.96517, "sigma": 3.5154, "epsilon_k": 263.29915 } }, { "identifier": { "cas": "103392-36-5", "name": "2,4,6-trimethyltridecane", "smiles": "CCCCCCCC(C)CC(C)CC(C)C", "inchi": "InChI=1S/C16H34/c1-6-7-8-9-10-11-15(4)13-16(5)12-14(2)3/h14-16H,6-13H2,1-5H3" }, "molarweight": 226.266, "model_record": { "m": 7.50338, "sigma": 3.74566, "epsilon_k": 225.16071 } }, { "identifier": { "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" }, "molarweight": 74.037, "model_record": { "m": 2.99161, "sigma": 3.25305, "epsilon_k": 235.44098, "mu": 1.93, "nb": 2.0 } }, { "identifier": { "cas": "105-30-6", "name": "2-methyl-1-pentanol", 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"name": "triisobutyl phosphate", "iupac_name": "tris(2-methylpropyl) phosphate", "smiles": "CC(C)COP(=O)(OCC(C)C)OCC(C)C", "inchi": "InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" }, "molarweight": 266.165, "model_record": { "m": 5.9554, "sigma": 4.00632, "epsilon_k": 261.3928, "nb": 4.0 } }, { "identifier": { "cas": "7553-56-2", "name": "iodine", "iupac_name": "molecular iodine", "smiles": "II", "inchi": "InChI=1S/I2/c1-2" }, "molarweight": 253.809, "model_record": { "m": 2.02474, "sigma": 3.50445, "epsilon_k": 443.64679 } }, { "identifier": { "cas": "10075-38-4", "name": "cis-1,3-dichloro-2-butene", "iupac_name": "(z)-1,3-dichlorobut-2-ene", "smiles": "C/C(Cl)=C/CCl", "inchi": "InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3/b4-2-" }, "molarweight": 123.985, "model_record": { "m": 2.93893, "sigma": 3.67459, "epsilon_k": 290.80849, "mu": 2.15 } }, { "identifier": { "cas": "111-34-2", "name": "butyl vinyl ether", "iupac_name": "1-ethenoxybutane", "smiles": 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"octylcyclohexane", "smiles": "CCCCCCCCC1CCCCC1", "inchi": "InChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3" }, "molarweight": 196.219, "model_record": { "m": 5.14602, "sigma": 4.03342, "epsilon_k": 277.80431 } }, { "identifier": { "cas": "106-19-4", "name": "dipropyl adipate", "iupac_name": "dipropyl hexanedioate", "smiles": "CCCOC(=O)CCCCC(=O)OCCC", "inchi": "InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3" }, "molarweight": 230.152, "model_record": { "m": 6.74965, "sigma": 3.65092, "epsilon_k": 254.92813, "nb": 4.0 } }, { "identifier": { "cas": "53772-78-4", "name": "difluorobis(trifluoromethoxy)methane", "iupac_name": "difluoro-bis(trifluoromethoxy)methane", "smiles": "FC(F)(F)OC(F)(F)OC(F)(F)F", "inchi": "InChI=1S/C3F8O2/c4-1(5,6)12-3(10,11)13-2(7,8)9" }, "molarweight": 219.977, "model_record": { "m": 3.96445, "sigma": 3.41116, "epsilon_k": 155.48554, "nb": 2.0 } }, { "identifier": { "cas": "425-82-1", "name": "hexafluorooxetane", 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