2,2,5-trimethylhexane.json

{
    "LibraryIndex": {
        "name": "Index",
        "value": [
            47.0
        ]
    },
    "CompoundID": {
        "name": "Name",
        "value": [
            "2,2,5-trimethylhexane"
        ]
    },
    "StructureFormula": {
        "name": "Structure",
        "value": [
            "CH3C(CH3)2CH2CH2CH(CH3)2"
        ]
    },
    "Family": {
        "name": "Family",
        "value": [
            4.0
        ]
    },
    "CriticalTemperature": {
        "name": "Critical temperature",
        "units": "K",
        "value": [
            568.05
        ]
    },
    "CriticalPressure": {
        "name": "Critical pressure",
        "units": "Pa",
        "value": [
            2330000.0
        ]
    },
    "CriticalVolume": {
        "name": "Critical volume",
        "units": "m3/kmol",
        "value": [
            0.519
        ]
    },
    "CriticalCompressibility": {
        "name": "Critical compressibility factor",
        "units": "_",
        "value": [
            0.255
        ]
    },
    "NormalBoilingPointTemperature": {
        "name": "Normal boiling point",
        "units": "K",
        "value": [
            397.24
        ]
    },
    "NormalMeltingPointTemperature": {
        "name": "Melting point",
        "units": "K",
        "value": [
            167.39
        ]
    },
    "TriplePointTemperature": {
        "name": "Triple point temperature",
        "units": "K",
        "value": [
            167.39
        ]
    },
    "TriplePointPressure": {
        "name": "Triple point pressure",
        "units": "Pa",
        "value": [
            0.000968629
        ]
    },
    "MolecularWeight": {
        "name": "Molecular weight",
        "units": "kg/kmol",
        "value": [
            128.2551
        ]
    },
    "LiquidVolumeAtNormalBoilingPoint": {
        "name": "Liquid molar volume at normal boiling point",
        "units": "m3/kmol",
        "value": [
            0.18225
        ]
    },
    "AcentricityFactor": {
        "name": "Acentric factor",
        "units": "_",
        "value": [
            0.3571
        ]
    },
    "RadiusOfGyration": {
        "name": "Radius of gyration",
        "units": "m",
        "value": [
            4.658e-10
        ]
    },
    "SolubilityParameter": {
        "name": "Solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            14380.0
        ]
    },
    "DipoleMoment": {
        "name": "Dipole moment",
        "units": "Coulomb.m",
        "value": [
            0.0
        ]
    },
    "VanDerWaalsVolume": {
        "name": "Van der Waals volume",
        "units": "m3/kmol",
        "value": [
            0.09892
        ]
    },
    "VanDerWaalsArea": {
        "name": "Van der Waals area",
        "units": "m2/kmol",
        "value": [
            1387000000.0
        ]
    },
    "HeatOfFormation": {
        "name": "IG heat of formation",
        "units": "J/kmol",
        "value": [
            -253300000.0
        ]
    },
    "GibbsEnergyOfFormation": {
        "name": "IG Gibbs energy of formation",
        "units": "J/kmol",
        "value": [
            13800000.0
        ]
    },
    "AbsEntropy": {
        "name": "IG absolute entropy",
        "units": "J/kmol/K",
        "value": [
            461700.0
        ]
    },
    "HeatOfFusionAtMeltingPoint": {
        "name": "Heat of fusion at melting point",
        "units": "J/kmol",
        "value": [
            6200000.0
        ]
    },
    "MatthiasCopemanC1": {
        "name": "Mathias-Copeman C1",
        "units": "_",
        "value": [
            1.047
        ]
    },
    "HeatOfCombustion": {
        "name": "Standard net heat of combustion LHV",
        "units": "J/kmol",
        "value": [
            -5666430000.0
        ]
    },
    "SolidDensity": {
        "name": "Solid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "2"
        },
        "A": {
            "value": "7.9031"
        },
        "B": {
            "value": "-0.0051346"
        },
        "C": {
            "value": "0"
        },
        "D": {
            "value": "0"
        },
        "E": {
            "value": "0"
        },
        "Tmin": {
            "units": "K",
            "value": "66.96"
        },
        "Tmax": {
            "units": "K",
            "value": "167.39"
        }
    },
    "LiquidDensity": {
        "name": "Liquid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "105"
        },
        "A": {
            "value": "0.45081"
        },
        "B": {
            "value": "0.25256"
        },
        "C": {
            "value": "569.81"
        },
        "D": {
            "value": "0.27357"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "569.8"
        }
    },
    "VaporPressure": {
        "name": "Vapour pressure",
        "units": "Pa",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "133.84"
        },
        "B": {
            "value": "-9023.578"
        },
        "C": {
            "value": "-17.08913"
        },
        "D": {
            "value": "0.0000169305"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "569.8"
        }
    },
    "HeatOfVaporization": {
        "name": "Heat of vaporization",
        "units": "J/kmol",
        "eqno": {
            "value": "106"
        },
        "A": {
            "value": "8.039801E+07"
        },
        "B": {
            "value": "1.702411"
        },
        "C": {
            "value": "-1.574913"
        },
        "D": {
            "value": "0.0056916"
        },
        "E": {
            "value": "0.373292"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "548.62"
        }
    },
    "SolidHeatCapacityCp": {
        "name": "Solid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "1"
        },
        "A": {
            "value": "249210"
        },
        "Tmin": {
            "units": "K",
            "value": "0"
        },
        "Tmax": {
            "units": "K",
            "value": "568.05"
        }
    },
    "LiquidHeatCapacityCp": {
        "name": "Liquid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "84566"
        },
        "B": {
            "value": "233.86"
        },
        "C": {
            "value": "8.46"
        },
        "D": {
            "value": "0.013452"
        },
        "E": {
            "value": "-0.000012421"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "397.24"
        }
    },
    "IdealGasHeatCapacityCp": {
        "name": "Ideal gas heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "102010"
        },
        "B": {
            "value": "-531.68"
        },
        "C": {
            "value": "13.312"
        },
        "D": {
            "value": "0.00017105"
        },
        "E": {
            "value": "-4.7837E-08"
        },
        "Tmin": {
            "units": "K",
            "value": "150"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "SecondVirialCoefficient": {
        "name": "Second virial coefficient",
        "units": "m3/kmol",
        "eqno": {
            "value": "104"
        },
        "A": {
            "value": "0.30277"
        },
        "B": {
            "value": "-381.25"
        },
        "C": {
            "value": "-61.035"
        },
        "D": {
            "value": "-9428.8"
        },
        "E": {
            "value": "13429"
        },
        "Tmin": {
            "units": "K",
            "value": "247.39"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "LiquidViscosity": {
        "name": "Liquid viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "-12.084"
        },
        "B": {
            "value": "1011.7"
        },
        "C": {
            "value": "0.13186"
        },
        "D": {
            "value": "-0.000000312"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "450"
        }
    },
    "VaporViscosity": {
        "name": "Vapour viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "6.7588E-07"
        },
        "B": {
            "value": "0.49876"
        },
        "C": {
            "value": "301.49"
        },
        "D": {
            "value": "-1437"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "LiquidThermalConductivity": {
        "name": "Liquid thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.13721"
        },
        "B": {
            "value": "56.65"
        },
        "C": {
            "value": "-1.9542"
        },
        "D": {
            "value": "0.0024543"
        },
        "E": {
            "value": "-0.0000043702"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "397.24"
        }
    },
    "VaporThermalConductivity": {
        "name": "Vapour thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "0.000030176"
        },
        "B": {
            "value": "1.1642"
        },
        "C": {
            "value": "-156.95"
        },
        "D": {
            "value": "161470"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "SurfaceTension": {
        "name": "Surface tension",
        "units": "N/m",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.010292"
        },
        "B": {
            "value": "28.787"
        },
        "C": {
            "value": "-3.249"
        },
        "D": {
            "value": "0.00020541"
        },
        "E": {
            "value": "-0.0000047205"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "548.62"
        }
    },
    "RPPHeatCapacityCp": {
        "name": "Ideal gas heat capacity (RPP)",
        "units": "J/kmol/K",
        "eqno": {
            "value": "4"
        },
        "A": {
            "value": "-11256"
        },
        "B": {
            "value": "868.51"
        },
        "C": {
            "value": "-0.4353"
        },
        "D": {
            "value": "0.000083238"
        },
        "Tmin": {
            "units": "K",
            "value": "150"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "AntoineVaporPressure": {
        "name": "Antoine",
        "units": "Pa",
        "eqno": {
            "value": "10"
        },
        "A": {
            "value": "20.61"
        },
        "B": {
            "value": "3036.5"
        },
        "C": {
            "value": "-62.963"
        },
        "Tmin": {
            "units": "K",
            "value": "341.8"
        },
        "Tmax": {
            "units": "K",
            "value": "506.26"
        }
    },
    "LiquidViscosityRPS": {
        "name": "Liquid viscosity (RPS)",
        "units": "Pa.s",
        "eqno": {
            "value": "12"
        },
        "A": {
            "value": "-3.5103"
        },
        "B": {
            "value": "-0.014267"
        },
        "Tmin": {
            "units": "K",
            "value": "167.39"
        },
        "Tmax": {
            "units": "K",
            "value": "397.24"
        }
    },
    "COSTALDVolume": {
        "name": "COSTLD characteristic volume (V*)",
        "units": "m3/kmol",
        "value": [
            0.5501
        ]
    },
    "DiameterLJ": {
        "name": "Lennard Jones diameter",
        "units": "m",
        "value": [
            7.728927e-10
        ]
    },
    "EnergyLJ": {
        "name": "Lennard Jones energy",
        "units": "K",
        "value": [
            270.9221
        ]
    },
    "RacketParameter": {
        "name": "Rackett parameter",
        "units": "_",
        "value": [
            0.255
        ]
    },
    "FullerVolume": {
        "name": "Fuller et al. diffusion volume",
        "units": "_",
        "value": [
            189.3
        ]
    },
    "MatthiasCopemanC2": {
        "name": "Mathias-Copeman C2",
        "units": "_",
        "value": [
            -0.27819
        ]
    },
    "Parachor": {
        "name": "Parachor",
        "units": "kg0.25.m3/s0.5/kmol",
        "value": [
            0.0679927
        ]
    },
    "SpecificGravity": {
        "name": "Specific gravity",
        "units": "_",
        "value": [
            0.712422
        ]
    },
    "Charge": {
        "name": "Charge",
        "units": "_",
        "value": [
            0.0
        ]
    },
    "CostaldAcentricFactor": {
        "name": "SRK acentric factor",
        "units": "_",
        "value": [
            0.3571
        ]
    },
    "WilsonVolume": {
        "name": "Wilson volume",
        "units": "m3/kmol",
        "value": [
            0.18225
        ]
    },
    "UniquacR": {
        "name": "UNIQUAC r",
        "units": "_",
        "value": [
            6.5207
        ]
    },
    "UniquacQ": {
        "name": "UNIQUAC q",
        "units": "_",
        "value": [
            5.548
        ]
    },
    "ApiSrkS2": {
        "name": "API-SRK s2",
        "units": "_",
        "value": [
            -1.7e-05
        ]
    },
    "MatthiasCopemanC3": {
        "name": "Mathias-Copeman C3",
        "units": "_",
        "value": [
            0.67699
        ]
    },
    "ChaoSeaderAcentricFactor": {
        "name": "Chao-Seader acentric factor",
        "units": "_",
        "value": [
            0.3571
        ]
    },
    "ChaoSeaderSolubilityParameter": {
        "name": "Chao-Seader solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            14380.0
        ]
    },
    "ChaoSeaderLiquidVolume": {
        "name": "Chao-Seader liquid volume",
        "units": "m3/kmol",
        "value": [
            0.18225
        ]
    },
    "UnifacVLE": {
        "name": "UNIFAC",
        "group": [
            {
                "id": "1",
                "value": "5"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "1"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "UnifacLLE": {
        "name": "UNIFAC-LLE",
        "group": [
            {
                "id": "1",
                "value": "5"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "1"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "Asog": {
        "name": "ASOG",
        "group": [
            {
                "id": "1",
                "value": "5"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "1"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "GCmethod": {
        "name": "PPR78",
        "group": [
            {
                "id": "1",
                "value": "5"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "1"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "Umr": {
        "name": "UMR",
        "group": [
            {
                "id": "1",
                "value": "5"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "1"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "ModifiedUnifac": {
        "name": "Modified UNIFAC",
        "group": [
            {
                "id": "1",
                "value": "5"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "1"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "CAS": {
        "name": "CAS number",
        "value": [
            "3522-94-9"
        ]
    },
    "Smiles": {
        "name": "SMILES",
        "value": [
            "CC(C)(C)CCC(C)C"
        ]
    }
}