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Computational_Chemistry:
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['四计算化学数据 ', '1 . XlogP 19 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 2 ', '4 . Rotatable Bond Count 1 ', '5 . TPSA 326 ', '6 . Heavy Atom Count 10 ', '7 . Topological Polar Surface Area 0 ', '8 . Complexity 125 ', '9 . Isotope Atom Count 0 ', '10 . Defined Atom Stereocenter Count 0 ', '11 . Undefined Atom Stereocenter Count 0 ', '12 . Defined Bond Stereocenter Count 1 ', '13 . Undefined Bond Stereocenter Count 0 ', '14 . Covalently-Bonded Unit Count 1']
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More_Info:
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['物性数据 1 . Appearance Colourless 针状结晶。能随Water 蒸气挥发。 ', '2 . Density（g/mL,25/4℃）111g/ml ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）60 ', '5 . Boiling point（ºC）245 ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive index1539 ', '8 . Flash point（ºC）118 ', '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 Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Soluble in Ethanol 丙酮 Ethyl ether 氯仿and 石油英混溶，微Soluble in Water 。']
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