[ { "identifier": { "cas": "7732-18-5", "name": "water_2B", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2", "formula": "H2O" }, "molarweight": 18.01528, "model_record": { "m": 1.0, "sigma": 2.937523956051823, "epsilon_k": 272.02757407828676, "kappa_ab": 0.04448012165716923, "epsilon_k_ab": 3125.3202766200056, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "7732-18-5", "name": "water_3B", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2", "formula": "H2O" }, "molarweight": 18.01528, "model_record": { "m": 1.6330279759286626, "sigma": 2.4570046159550527, "epsilon_k": 238.31794591948915, "kappa_ab": 0.037807044304069184, "epsilon_k_ab": 2749.004567423258, "na": 2.0, "nb": 1.0 } }, { "identifier": { "cas": "7732-18-5", "name": "water_4C", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2", "formula": "H2O" }, "molarweight": 18.01528, "model_record": { "m": 1.8668282082622842, "sigma": 2.395032022200541, "epsilon_k": 169.7751872692369, "kappa_ab": 0.13373757842938191, "epsilon_k_ab": 1772.0393059972052, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "7732-18-5", "name": "water_2B_polar", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2", "formula": "H2O" }, "molarweight": 18.01528, "model_record": { "m": 1.0, "sigma": 3.0053968064475254, "epsilon_k": 166.6147951235982, "mu": 1.6152087869692175, "kappa_ab": 0.09819448826630345, "epsilon_k_ab": 2667.2518268470913, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "7732-18-5", "name": "water_3B_polar", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2", "formula": "H2O" }, "molarweight": 18.01528, "model_record": { "m": 1.0487827145942152, "sigma": 2.9895654834474055, "epsilon_k": 115.19417276271591, "mu": 1.9373715367486852, "kappa_ab": 0.038235772849856756, "epsilon_k_ab": 2377.871413812318, "na": 2.0, "nb": 1.0 } }, { "identifier": { "cas": "7732-18-5", "name": "water_4C_polar", "iupac_name": "oxidane", "smiles": "O", "inchi": "InChI=1S/H2O/h1H2", "formula": "H2O" }, "molarweight": 18.01528, "model_record": { "m": 1.2808374569976761, "sigma": 2.8129248869728167, "epsilon_k": 117.77773610908815, "mu": 1.5050185176397637, "kappa_ab": 0.082906656369032, "epsilon_k_ab": 1784.1459137848506, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3", "formula": "CH4O" }, "molarweight": 32.04216, "model_record": { "m": 2.4858111592517935, "sigma": 2.7309279912978557, "epsilon_k": 101.0845669390466, "kappa_ab": 0.11953491759977186, "epsilon_k_ab": 1834.845540500216, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "64-17-5", "name": "ethanol", "iupac_name": "ethanol", "smiles": "CCO", "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", "formula": "C2H6O" }, "molarweight": 46.06904, "model_record": { "m": 3.0177191329816138, "sigma": 2.9146460964033283, "epsilon_k": 124.58467252505255, "kappa_ab": 0.10067627754508424, "epsilon_k_ab": 1810.4338396651838, "na": 2.0, "nb": 2.0 } }, { "identifier": { "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", "formula": "C3H8O" }, "molarweight": 60.09592, "model_record": { "m": 2.7557896027662503, "sigma": 3.311440076695859, "epsilon_k": 144.37733584205245, "kappa_ab": 0.05810650285845608, "epsilon_k_ab": 1959.8294504365563, "na": 2.0, "nb": 2.0 } }, { "identifier": { "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", "formula": "C4H10O" }, "molarweight": 74.1228, "model_record": { "m": 3.318220777078113, "sigma": 3.3475818564926207, "epsilon_k": 163.6648110273199, "kappa_ab": 0.07216895211562263, "epsilon_k_ab": 1862.0561323915151, "na": 2.0, "nb": 2.0 } }, { "identifier": { "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", "formula": "C5H12O" }, "molarweight": 88.14968, "model_record": { "m": 3.2860051452076284, "sigma": 3.5782776734658577, "epsilon_k": 179.754303082289, "kappa_ab": 0.0762520371571717, "epsilon_k_ab": 1824.6154575116475, "na": 2.0, "nb": 2.0 } }, { "identifier": { "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", "formula": "C6H14O" }, "molarweight": 102.1766, "model_record": { "m": 3.3311680900063463, "sigma": 3.7482827652225086, "epsilon_k": 270.86189939448803, "kappa_ab": 0.002566318648210027, "epsilon_k_ab": 2778.9261790720657, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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", "formula": "C7H16O" }, "molarweight": 116.2034, "model_record": { "m": 4.25093612985804, "sigma": 3.620930465025628, "epsilon_k": 252.7630330258869, "kappa_ab": 0.003060843493411822, "epsilon_k_ab": 2700.937487295063, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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", "formula": "C8H18O" }, "molarweight": 130.2303, "model_record": { "m": 4.001221642367511, "sigma": 3.8281719743325215, "epsilon_k": 268.72917896983984, "kappa_ab": 0.0031104598923094376, "epsilon_k_ab": 2804.2762044751535, "na": 1.0, "nb": 1.0 } }, { "identifier": { "cas": "143-08-8", "name": "1-nonanol", "iupac_name": "nonan-1-ol", "smiles": "CCCCCCCCCO", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "formula": "C9H20O" }, "molarweight": 144.257, "model_record": { "m": 4.047137615762045, "sigma": 3.942380472821992, "epsilon_k": 278.68277806898686, "kappa_ab": 0.0014907242131781597, "epsilon_k_ab": 3103.6530564736395, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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", "formula": "C10H22O" }, "molarweight": 158.2841, "model_record": { "m": 4.185921112037352, "sigma": 4.042094734564122, "epsilon_k": 281.2912655243266, "kappa_ab": 0.002493036173908781, "epsilon_k_ab": 3023.609567972825, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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", "formula": "C12H26O" }, "molarweight": 186.3378, "model_record": { "m": 5.140293804729545, "sigma": 3.977088533521953, "epsilon_k": 274.5543622578429, "kappa_ab": 0.0012672291257527345, "epsilon_k_ab": 3223.361822388517, "na": 1.0, "nb": 1.0 } }, { "identifier": { "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", "formula": "C3H8O" }, "molarweight": 60.09592, "model_record": { "m": 3.7734002553252854, "sigma": 2.9580225196713137, "epsilon_k": 136.16495641117777, "kappa_ab": 0.09762722816926367, "epsilon_k_ab": 1718.8359393009746, "na": 2.0, "nb": 2.0 } }, { "identifier": { "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", "formula": "C4H10O" }, "molarweight": 74.1228, "model_record": { "m": 4.8327476817460235, "sigma": 2.9056637283694267, "epsilon_k": 149.97423748959227, "kappa_ab": 0.16261464675774262, "epsilon_k_ab": 1469.6277485887485, "na": 2.0, "nb": 2.0 } }, { "identifier": { "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", "formula": "C5H12O" }, "molarweight": 88.14968, "model_record": { "m": 4.2949907034388595, "sigma": 3.2253888374771633, "epsilon_k": 159.24901703474268, "kappa_ab": 0.0787091926637352, "epsilon_k_ab": 1771.398524849797, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "584-02-1", "name": "3-pentanol", "iupac_name": "pentan-3-ol", "smiles": "CCC(CC)O", "inchi": "InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3", "formula": "C5H12O" }, "molarweight": 88.15, "model_record": { "m": 4.509382495395084, "sigma": 3.1583304901996687, "epsilon_k": 162.73433804276743, "kappa_ab": 0.12199296128478557, "epsilon_k_ab": 1516.0966359637514, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "107-21-1", "name": "1,2-ethanediol", "iupac_name": "ethane-1,2-diol", "smiles": "C(CO)O", "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", "formula": "C2H6O2" }, "molarweight": 62.06844, "model_record": { "m": 2.206326914593148, "sigma": 3.3447087805531535, "epsilon_k": 211.90069259634961, "kappa_ab": 0.041207808637705026, "epsilon_k_ab": 2550.2519514335218, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "57-55-6", "name": "1,2-propanediol", "iupac_name": "propane-1,2-diol", "smiles": "CC(CO)O", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3", "formula": "C3H8O2" }, "molarweight": 76.09532, "model_record": { "m": 3.485594322858587, "sigma": 3.083720347164495, "epsilon_k": 183.09717953416344, "kappa_ab": 0.08499573407848357, "epsilon_k_ab": 2268.8453113675146, "na": 2.0, "nb": 2.0 } }, { "identifier": { "cas": "56-81-5", "name": "glycerol", "iupac_name": "propane-1,2,3-triol", "smiles": "C(C(CO)O)O", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "formula": "C3H8O3" }, "molarweight": 92.09472, "model_record": { "m": 2.294072668747126, "sigma": 3.6606590687653835, "epsilon_k": 299.7826857254255, "kappa_ab": 0.019561736415810844, "epsilon_k_ab": 3069.7332849899476, "na": 2.0, "nb": 2.0 } } ]