More_Info:
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['1 . Appearance White 粉末。极易吸湿。 ', '2 . Density(g/mL,25/4℃) Unknow ', '3 . Relative vapor density(g/mL,Atmosphere =1)Unknow ', '4 . Melting point(ºC)266 ', '5 . Boiling point(ºC,Atmospheric pressure)524 ', '6 . Boiling point(ºC,52kPa)Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point(ºC)Unknow ', '9 . Specific rotation(º)[α]D23-348°(C=1,Water 中) ', '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 Water ,Insoluble in 丙酮等有机溶剂。']
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Computational_Chemistry:
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['1 . XlogP -6 ', '2 . Hydrogen Bond Donor Count 7 ', '3 . Hydrogen Bond Acceptor Count 18 ', '4 . Rotatable Bond Count 11 ', '5 . Isotope Atom Count 6 ', '6 . TPSA 321 ', '7 . Heavy Atom Count 44 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 1120 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 8 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
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