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[
{
"identifier": {
"cas": "67-56-1",
"name": "methanol",
"iupac_name": "methanol",
"smiles": "CO",
"inchi": "InChI=1/CH4O/c1-2/h2H,1H3",
"formula": "CH4O"
},
"model_record": {
"m": 1.5255,
"sigma": 3.23,
"epsilon_k": 188.9,
"kappa_ab": 0.035176,
"epsilon_k_ab": 2899.5
},
"molarweight": 32.042
},
{
"identifier": {
"cas": "64-17-5",
"name": "ethanol",
"iupac_name": "ethanol",
"smiles": "CCO",
"inchi": "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",
"formula": "C2H6O"
},
"model_record": {
"m": 2.3827,
"sigma": 3.1771,
"epsilon_k": 198.24,
"kappa_ab": 0.032384,
"epsilon_k_ab": 2653.4
},
"molarweight": 46.069
},
{
"identifier": {
"cas": "71-23-8",
"name": "1-propanol",
"iupac_name": "propan-1-ol",
"smiles": "CCCO",
"inchi": "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",
"formula": "C3H8O"
},
"model_record": {
"m": 2.9997,
"sigma": 3.2522,
"epsilon_k": 233.4,
"kappa_ab": 0.015268,
"epsilon_k_ab": 2276.8
},
"molarweight": 60.096
},
{
"identifier": {
"cas": "71-36-3",
"name": "1-butanol",
"iupac_name": "butan-1-ol",
"smiles": "CCCCO",
"inchi": "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",
"formula": "C4H10O"
},
"model_record": {
"m": 2.7515,
"sigma": 3.6139,
"epsilon_k": 259.59,
"kappa_ab": 0.006692,
"epsilon_k_ab": 2544.6
},
"molarweight": 74.123
},
{
"identifier": {
"cas": "71-41-0",
"name": "1-pentanol",
"iupac_name": "pentan-1-ol",
"smiles": "CCCCCO",
"inchi": "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",
"formula": "C5H12O"
},
"model_record": {
"m": 3.626,
"sigma": 3.4508,
"epsilon_k": 247.28,
"kappa_ab": 0.010319,
"epsilon_k_ab": 2252.1
},
"molarweight": 88.15
},
{
"identifier": {
"cas": "111-27-3",
"name": "1-hexanol",
"iupac_name": "hexan-1-ol",
"smiles": "CCCCCCO",
"inchi": "InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",
"formula": "C6H14O"
},
"model_record": {
"m": 3.5146,
"sigma": 3.6735,
"epsilon_k": 262.32,
"kappa_ab": 0.005747,
"epsilon_k_ab": 2538.9
},
"molarweight": 102.177
},
{
"identifier": {
"cas": "111-70-6",
"name": "1-heptanol",
"iupac_name": "heptan-1-ol",
"smiles": "CCCCCCCO",
"inchi": "InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",
"formula": "C7H16O"
},
"model_record": {
"m": 4.3985,
"sigma": 3.545,
"epsilon_k": 253.46,
"kappa_ab": 0.001155,
"epsilon_k_ab": 2878.5
},
"molarweight": 116.203
},
{
"identifier": {
"cas": "111-87-5",
"name": "1-octanol",
"iupac_name": "octan-1-ol",
"smiles": "CCCCCCCCO",
"inchi": "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",
"formula": "C8H18O"
},
"model_record": {
"m": 4.3555,
"sigma": 3.7145,
"epsilon_k": 262.74,
"kappa_ab": 0.002197,
"epsilon_k_ab": 2754.8
},
"molarweight": 130.23
},
{
"identifier": {
"cas": "143-08-8",
"name": "1-nonanol",
"iupac_name": "nonan-1-ol",
"smiles": "CCCCCCCCCO",
"inchi": "InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3",
"formula": "C9H20O"
},
"model_record": {
"m": 4.6839,
"sigma": 3.7292,
"epsilon_k": 263.64,
"kappa_ab": 0.001427,
"epsilon_k_ab": 2941.9
},
"molarweight": 144.257
},
{
"identifier": {
"cas": "67-63-0",
"name": "2-propanol",
"iupac_name": "propan-2-ol",
"smiles": "CC(C)O",
"inchi": "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",
"formula": "C3H8O"
},
"model_record": {
"m": 3.0929,
"sigma": 3.2085,
"epsilon_k": 208.42,
"kappa_ab": 0.024675,
"epsilon_k_ab": 2253.9
},
"molarweight": 60.096
},
{
"identifier": {
"cas": "75-85-4",
"name": "2-methyl-2-butanol",
"iupac_name": "2-methylbutan-2-ol",
"smiles": "CCC(C)(C)O",
"inchi": "InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",
"formula": "C5H12O"
},
"model_record": {
"m": 2.5487,
"sigma": 3.9053,
"epsilon_k": 266.01,
"kappa_ab": 0.001863,
"epsilon_k_ab": 2618.8
},
"molarweight": 88.15
},
{
"identifier": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"model_record": {
"m": 1.0656,
"sigma": 3.0007,
"epsilon_k": 366.51,
"kappa_ab": 0.034868,
"epsilon_k_ab": 2500.7
},
"molarweight": 18.015
},
{
"identifier": {
"cas": "74-89-5",
"name": "methylamine",
"iupac_name": "methanamine",
"smiles": "CN",
"inchi": "InChI=1/CH5N/c1-2/h2H2,1H3",
"formula": "CH5N"
},
"model_record": {
"m": 2.3967,
"sigma": 2.8906,
"epsilon_k": 214.94,
"kappa_ab": 0.095103,
"epsilon_k_ab": 684.3
},
"molarweight": 31.06
},
{
"identifier": {
"cas": "75-04-7",
"name": "ethylamine",
"iupac_name": "ethanamine",
"smiles": "CCN",
"inchi": "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3",
"formula": "C2H7N"
},
"model_record": {
"m": 2.7046,
"sigma": 3.1343,
"epsilon_k": 221.53,
"kappa_ab": 0.017275,
"epsilon_k_ab": 854.7
},
"molarweight": 45.09
},
{
"identifier": {
"cas": "107-10-8",
"name": "1-propylamine",
"iupac_name": "propan-1-amine",
"smiles": "CCCN",
"inchi": "InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3",
"formula": "C3H9N"
},
"model_record": {
"m": 2.4539,
"sigma": 3.5347,
"epsilon_k": 250.52,
"kappa_ab": 0.022674,
"epsilon_k_ab": 1028.1
},
"molarweight": 59.11
},
{
"identifier": {
"cas": "75-31-0",
"name": "2-propylamine",
"iupac_name": "propan-2-amine",
"smiles": "CC(C)N",
"inchi": "InChI=1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",
"formula": "C3H9N"
},
"model_record": {
"m": 2.5908,
"sigma": 3.4777,
"epsilon_k": 231.8,
"kappa_ab": 0.02134,
"epsilon_k_ab": 932.2
},
"molarweight": 59.11
},
{
"identifier": {
"cas": "62-53-3",
"name": "aniline",
"iupac_name": "aniline",
"smiles": "Nc1ccccc1",
"inchi": "InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",
"formula": "C6H7N"
},
"model_record": {
"m": 2.6607,
"sigma": 3.7021,
"epsilon_k": 335.47,
"kappa_ab": 0.074883,
"epsilon_k_ab": 1351.6
},
"molarweight": 93.13
},
{
"identifier": {
"cas": "64-19-7",
"name": "acetic acid",
"iupac_name": "acetic acid",
"smiles": "CC(O)=O",
"inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",
"formula": "C2H4O2"
},
"model_record": {
"m": 1.3403,
"sigma": 3.8582,
"epsilon_k": 211.59,
"kappa_ab": 0.07555,
"epsilon_k_ab": 3044.4
},
"molarweight": 60.053
}
]