2,2-dimethylheptane.json

{
    "LibraryIndex": {
        "name": "Index",
        "value": [
            96.0
        ]
    },
    "CompoundID": {
        "name": "Name",
        "value": [
            "2,2-dimethylheptane"
        ]
    },
    "StructureFormula": {
        "name": "Structure",
        "value": [
            "CH3C(CH3)2(CH2)4CH3"
        ]
    },
    "Family": {
        "name": "Family",
        "value": [
            4.0
        ]
    },
    "CriticalTemperature": {
        "name": "Critical temperature",
        "units": "K",
        "value": [
            577.8
        ]
    },
    "CriticalPressure": {
        "name": "Critical pressure",
        "units": "Pa",
        "value": [
            2350000.0
        ]
    },
    "CriticalVolume": {
        "name": "Critical volume",
        "units": "m3/kmol",
        "value": [
            0.525
        ]
    },
    "CriticalCompressibility": {
        "name": "Critical compressibility factor",
        "units": "_",
        "value": [
            0.257
        ]
    },
    "NormalBoilingPointTemperature": {
        "name": "Normal boiling point",
        "units": "K",
        "value": [
            405.97
        ]
    },
    "NormalMeltingPointTemperature": {
        "name": "Melting point",
        "units": "K",
        "value": [
            160.15
        ]
    },
    "TriplePointTemperature": {
        "name": "Triple point temperature",
        "units": "K",
        "value": [
            160.15
        ]
    },
    "TriplePointPressure": {
        "name": "Triple point pressure",
        "units": "Pa",
        "value": [
            0.000152983
        ]
    },
    "MolecularWeight": {
        "name": "Molecular weight",
        "units": "kg/kmol",
        "value": [
            128.2551
        ]
    },
    "LiquidVolumeAtNormalBoilingPoint": {
        "name": "Liquid molar volume at normal boiling point",
        "units": "m3/kmol",
        "value": [
            0.18151
        ]
    },
    "AcentricityFactor": {
        "name": "Acentric factor",
        "units": "_",
        "value": [
            0.383
        ]
    },
    "RadiusOfGyration": {
        "name": "Radius of gyration",
        "units": "m",
        "value": [
            4.845e-10
        ]
    },
    "SolubilityParameter": {
        "name": "Solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            14720.0
        ]
    },
    "DipoleMoment": {
        "name": "Dipole moment",
        "units": "Coulomb.m",
        "value": [
            0.0
        ]
    },
    "VanDerWaalsVolume": {
        "name": "Van der Waals volume",
        "units": "m3/kmol",
        "value": [
            0.09893
        ]
    },
    "VanDerWaalsArea": {
        "name": "Van der Waals area",
        "units": "m2/kmol",
        "value": [
            1388000000.0
        ]
    },
    "HeatOfFormation": {
        "name": "IG heat of formation",
        "units": "J/kmol",
        "value": [
            -246100000.0
        ]
    },
    "GibbsEnergyOfFormation": {
        "name": "IG Gibbs energy of formation",
        "units": "J/kmol",
        "value": [
            17900000.0
        ]
    },
    "AbsEntropy": {
        "name": "IG absolute entropy",
        "units": "J/kmol/K",
        "value": [
            471800.0
        ]
    },
    "HeatOfFusionAtMeltingPoint": {
        "name": "Heat of fusion at melting point",
        "units": "J/kmol",
        "value": [
            8900000.0
        ]
    },
    "HeatOfCombustion": {
        "name": "Standard net heat of combustion LHV",
        "units": "J/kmol",
        "value": [
            -5672000000.0
        ]
    },
    "SolidDensity": {
        "name": "Solid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "2"
        },
        "A": {
            "value": "7.9753"
        },
        "B": {
            "value": "-0.0055395"
        },
        "C": {
            "value": "0"
        },
        "D": {
            "value": "0"
        },
        "E": {
            "value": "0"
        },
        "Tmin": {
            "units": "K",
            "value": "64.06"
        },
        "Tmax": {
            "units": "K",
            "value": "160.15"
        }
    },
    "LiquidDensity": {
        "name": "Liquid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "105"
        },
        "A": {
            "value": "0.19929"
        },
        "B": {
            "value": "0.16944"
        },
        "C": {
            "value": "577.8"
        },
        "D": {
            "value": "0.19098"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "576.7"
        }
    },
    "VaporPressure": {
        "name": "Vapour pressure",
        "units": "Pa",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "173.1768"
        },
        "B": {
            "value": "-10891.65"
        },
        "C": {
            "value": "-23.04354"
        },
        "D": {
            "value": "0.0000217483"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "576.7"
        }
    },
    "HeatOfVaporization": {
        "name": "Heat of vaporization",
        "units": "J/kmol",
        "eqno": {
            "value": "106"
        },
        "A": {
            "value": "5.677584E+07"
        },
        "B": {
            "value": "0.420266"
        },
        "C": {
            "value": "0.0606766"
        },
        "D": {
            "value": "-0.058971"
        },
        "E": {
            "value": "-0.0565229"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "576.7"
        }
    },
    "SolidHeatCapacityCp": {
        "name": "Solid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "1"
        },
        "A": {
            "value": "249210"
        },
        "Tmin": {
            "units": "K",
            "value": "0"
        },
        "Tmax": {
            "units": "K",
            "value": "577.8"
        }
    },
    "LiquidHeatCapacityCp": {
        "name": "Liquid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "188490"
        },
        "B": {
            "value": "-126.2"
        },
        "C": {
            "value": "10.161"
        },
        "D": {
            "value": "0.0065361"
        },
        "E": {
            "value": "-0.0000033154"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "405.84"
        }
    },
    "IdealGasHeatCapacityCp": {
        "name": "Ideal gas heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "119340"
        },
        "B": {
            "value": "-582.53"
        },
        "C": {
            "value": "13.386"
        },
        "D": {
            "value": "0.000067675"
        },
        "E": {
            "value": "-2.1229E-08"
        },
        "Tmin": {
            "units": "K",
            "value": "150"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "SecondVirialCoefficient": {
        "name": "Second virial coefficient",
        "units": "m3/kmol",
        "eqno": {
            "value": "104"
        },
        "A": {
            "value": "0.29926"
        },
        "B": {
            "value": "-360.95"
        },
        "C": {
            "value": "-70.246"
        },
        "D": {
            "value": "-13793"
        },
        "E": {
            "value": "20867"
        },
        "Tmin": {
            "units": "K",
            "value": "288.35"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "LiquidViscosity": {
        "name": "Liquid viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "-11.654"
        },
        "B": {
            "value": "1250.4"
        },
        "C": {
            "value": "0.03445"
        },
        "D": {
            "value": "-6.0618E-08"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "462.4"
        }
    },
    "VaporViscosity": {
        "name": "Vapour viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "8.0205E-07"
        },
        "B": {
            "value": "0.4765"
        },
        "C": {
            "value": "340.6"
        },
        "D": {
            "value": "-3260.3"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "LiquidThermalConductivity": {
        "name": "Liquid thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.04961"
        },
        "B": {
            "value": "4.5364"
        },
        "C": {
            "value": "-1.657"
        },
        "D": {
            "value": "-0.00038774"
        },
        "E": {
            "value": "-0.0000014465"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "405.84"
        }
    },
    "VaporThermalConductivity": {
        "name": "Vapour thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "0.000023582"
        },
        "B": {
            "value": "1.1966"
        },
        "C": {
            "value": "-148.34"
        },
        "D": {
            "value": "144910"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "SurfaceTension": {
        "name": "Surface tension",
        "units": "N/m",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.008025"
        },
        "B": {
            "value": "40.938"
        },
        "C": {
            "value": "-3.4014"
        },
        "D": {
            "value": "0.00073554"
        },
        "E": {
            "value": "-0.0000058206"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "576.7"
        }
    },
    "RPPHeatCapacityCp": {
        "name": "Ideal gas heat capacity (RPP)",
        "units": "J/kmol/K",
        "eqno": {
            "value": "4"
        },
        "A": {
            "value": "5399.1"
        },
        "B": {
            "value": "817.15"
        },
        "C": {
            "value": "-0.38647"
        },
        "D": {
            "value": "0.000065459"
        },
        "Tmin": {
            "units": "K",
            "value": "150"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "RelativeStaticPermittivity": {
        "name": "Relative static permittivity",
        "units": "_",
        "eqno": {
            "value": "120"
        },
        "A": {
            "value": "-1.404923"
        },
        "B": {
            "value": "-950"
        },
        "C": {
            "value": "-5.7"
        },
        "Tmin": {
            "units": "K",
            "value": "274.15"
        },
        "Tmax": {
            "units": "K",
            "value": "444.15"
        }
    },
    "AntoineVaporPressure": {
        "name": "Antoine",
        "units": "Pa",
        "eqno": {
            "value": "10"
        },
        "A": {
            "value": "20.532"
        },
        "B": {
            "value": "3019.1"
        },
        "C": {
            "value": "-70.648"
        },
        "Tmin": {
            "units": "K",
            "value": "346.85"
        },
        "Tmax": {
            "units": "K",
            "value": "510.93"
        }
    },
    "LiquidViscosityRPS": {
        "name": "Liquid viscosity (RPS)",
        "units": "Pa.s",
        "eqno": {
            "value": "12"
        },
        "A": {
            "value": "-1.5711"
        },
        "B": {
            "value": "-0.018073"
        },
        "Tmin": {
            "units": "K",
            "value": "160.15"
        },
        "Tmax": {
            "units": "K",
            "value": "405.84"
        }
    },
    "COSTALDVolume": {
        "name": "COSTLD characteristic volume (V*)",
        "units": "m3/kmol",
        "value": [
            0.550163
        ]
    },
    "DiameterLJ": {
        "name": "Lennard Jones diameter",
        "units": "m",
        "value": [
            7.686199e-10
        ]
    },
    "EnergyLJ": {
        "name": "Lennard Jones energy",
        "units": "K",
        "value": [
            283.4327
        ]
    },
    "RacketParameter": {
        "name": "Rackett parameter",
        "units": "_",
        "value": [
            0.257
        ]
    },
    "FullerVolume": {
        "name": "Fuller et al. diffusion volume",
        "units": "_",
        "value": [
            189.3
        ]
    },
    "Parachor": {
        "name": "Parachor",
        "units": "kg0.25.m3/s0.5/kmol",
        "value": [
            0.0677873
        ]
    },
    "SpecificGravity": {
        "name": "Specific gravity",
        "units": "_",
        "value": [
            0.715257
        ]
    },
    "Charge": {
        "name": "Charge",
        "units": "_",
        "value": [
            0.0
        ]
    },
    "CostaldAcentricFactor": {
        "name": "SRK acentric factor",
        "units": "_",
        "value": [
            0.383
        ]
    },
    "WilsonVolume": {
        "name": "Wilson volume",
        "units": "m3/kmol",
        "value": [
            0.18151
        ]
    },
    "UniquacR": {
        "name": "UNIQUAC r",
        "units": "_",
        "value": [
            6.5215
        ]
    },
    "UniquacQ": {
        "name": "UNIQUAC q",
        "units": "_",
        "value": [
            5.552
        ]
    },
    "ChaoSeaderAcentricFactor": {
        "name": "Chao-Seader acentric factor",
        "units": "_",
        "value": [
            0.383
        ]
    },
    "ChaoSeaderSolubilityParameter": {
        "name": "Chao-Seader solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            14720.0
        ]
    },
    "ChaoSeaderLiquidVolume": {
        "name": "Chao-Seader liquid volume",
        "units": "m3/kmol",
        "value": [
            0.18151
        ]
    },
    "UnifacVLE": {
        "name": "UNIFAC",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "4"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "UnifacLLE": {
        "name": "UNIFAC-LLE",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "4"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "Asog": {
        "name": "ASOG",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "4"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "GCmethod": {
        "name": "PPR78",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "4"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "Umr": {
        "name": "UMR",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "4"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "ModifiedUnifac": {
        "name": "Modified UNIFAC",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "4"
            },
            {
                "id": "4",
                "value": "1"
            }
        ]
    },
    "CAS": {
        "name": "CAS number",
        "value": [
            "1071-26-7"
        ]
    },
    "Smiles": {
        "name": "SMILES",
        "value": [
            "CC(C)(C)CCCCC"
        ]
    }
}