[
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"identifier": {
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"name": "propane",
"iupac_name": "propane",
"smiles": "CCC",
"inchi": "InChI=1/C3H8/c1-3-2/h3H2,1-2H3",
"formula": "C3H8"
},
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},
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"CH2",
"CH3"
]
}
},
{
"identifier": {
"cas": "106-97-8",
"name": "butane",
"iupac_name": "butane",
"smiles": "CCCC",
"inchi": "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",
"formula": "C4H10"
},
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},
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"CH3"
]
}
},
{
"identifier": {
"cas": "74-82-8",
"name": "methane",
"iupac_name": "methane",
"smiles": "C",
"inchi": "InChI=1/CH4/h1H4",
"formula": "CH4"
},
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},
"molarweight": 16.0426
},
{
"identifier": {
"cas": "124-38-9",
"name": "carbon-dioxide",
"iupac_name": "carbon dioxide",
"smiles": "O=C=O",
"inchi": "InChI=1/CO2/c2-1-3",
"formula": "CO2"
},
"molarweight": 44.0098,
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"sigma": 3.1869,
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"q": 4.4
}
},
{
"identifier": {
"cas": "7732-18-5",
"name": "water_np",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"model_record": {
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"kappa_ab": 0.034867983,
"epsilon_k_ab": 2500.6706
},
"molarweight": 18.0152
},
{
"identifier": {
"cas": "110-54-3",
"name": "hexane",
"iupac_name": "hexane",
"smiles": "CCCCCC",
"inchi": "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",
"formula": "C6H14"
},
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"sigma": 3.7983,
"epsilon_k": 236.77
},
"chemical_record": {
"segments": [
"CH3",
"CH2",
"CH2",
"CH2",
"CH2",
"CH3"
]
},
"molarweight": 86.177
}
]