Computational_Chemistry:
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['四计算化学数据 ', '1 . XlogP 05 ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 6 ', '4 . Rotatable Bond Count 3 ', '5 . TPSA 112 ', '6 . Heavy Atom Count 15 ', '7 . Topological Polar Surface Area 0 ', '8 . Complexity 237 ', '9 . Isotope Atom Count 0 ', '10 . Defined Atom Stereocenter Count 0 ', '11 . Undefined Atom Stereocenter Count 0 ', '12 . Defined Bond Stereocenter Count 0 ', '13 . Undefined Bond Stereocenter Count 0 ', '14 . Covalently-Bonded Unit Count 1']
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More_Info:
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['1 . Appearance 针状or 棱形结晶。 ', '2 晶相相标准. Combustion heat(焓)(kJ·mol-1)-320896 ', '3 晶相标准声称热(焓)( kJ·mol-1)-119014 ', '4 . Melting point(ºC)380 ', '5 . Boiling point(ºC,Atmospheric pressure)Unknow ', '6 . Boiling point(ºC,52kPa)Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point(ºC)Unknow ', '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 易Soluble in Ethanol ,Soluble in Ethyl ether ,在23℃时Soluble in 40份Water 。']
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