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Computational_Chemistry:
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['一计算化学数据 ', '1 . XlogP 未确定 ', '2 . Hydrogen Bond Donor Count 0 ', '3 . Hydrogen Bond Acceptor Count 2 ', '4 . Rotatable Bond Count 0 ', '5 . Isotope Atom Count ', '6 . TPSA 251 ', '7 . Heavy Atom Count 7 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 367 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 0 ', '12 . Undefined Atom Stereocenter Count 1 ', '13 . Defined Bond Stereocenter Count 0 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 2']
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More_Info:
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['1 . Appearance Colourless to Yellow 透明油状Liquid ', '2 . Density（g/mL, 25 ℃ ） 1095 ', '3 . Relative vapor density（g/mL,Atmosphere =1）>1 ', '4 . Melting point（ºC）57-61 ', '5 . Boiling point（ºC,Atmospheric pressure）>200 ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive index1466 ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）004 ', '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 Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility 能与冷Water Ethanol 丙酮四氯化碳苯and Ethyl ether 等有机溶剂互溶。']
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