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Molecular_Structure:
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['五分子性质数据 ', '1 . Molar refractive index 4038 ', '2 . Molar volume （m3/mol）1445 ', '3 . Parachor （902K）3592 ', '4 . Surface tension 381 ', '5 . Dielectric constant N/A ', '6 偶极距（10 -24cm 3）N/A ', '7 . Polarizability 1601']
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LogP:
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1.27620
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Flash_Point:
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105.3ºC
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Refractive_Index:
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n20/D 1.4687(lit.)
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FW:
|
158.19500
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Density:
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1.09g/cm3
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Bolling_Point:
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266.6ºC at 760mmHg
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Computational_Chemistry:
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['1 . XlogP -23 ', '2 . Hydrogen Bond Donor Count 6 ', '3 . Hydrogen Bond Acceptor Count 12 ', '4 . Rotatable Bond Count 5 ', '5 . Isotope Atom Count 8 ', '6 . TPSA 228 ', '7 . Heavy Atom Count 18 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 424 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 0 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 2 ', '15. Covalently-Bonded Unit Count 1']
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PSA:
|
46.53000
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MF:
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C8H14O3
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|
More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL 25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºCAtmospheric pressure）Unknow ', '5 . Boiling point（ºC，05mmHg）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive index（n20/D）Unknow ', '8 . Flash point（ºC，）113 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient （25℃）Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility (mg/mL) Unknow']
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Exact_Mass:
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158.09400
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