|
Computational_Chemistry:
|
['1 . XlogP -15 ', '2 . Hydrogen Bond Donor Count 2 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 0 ', '5 . Isotope Atom Count 5 ', '6 . TPSA 644 ', '7 . Heavy Atom Count 7 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 929 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 1 ', '12 . Undefined Atom Stereocenter Count 0 ', '13 . Defined Bond Stereocenter Count 0 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 1']
|
|
More_Info:
|
['1 . Appearance Colourless 针状or 叶状结晶or 无定形粉末 ', '2 . Density（g/mL,25/4℃）不确定 ', '3 . Relative vapor density（g/mL,Atmosphere =1）不确定 ', '4 . Melting point（ºC）155-156（分解） ', '5 . Boiling point（ºC,Atmospheric pressure）不确定 ', '6 . Boiling point（ºC, 52kPa）不确定 ', '7 . Refractive index不确定 ', '8 . Flash point（ºC）不确定 ', '9 . Specific rotation（º）111 º (C=5, 2N NaOH) ', '10 . Spontaneous ignition point or ignition temperature（ºC）不确定 ', '11 . Vapor pressure（kPa,25ºC）不确定 ', '12 . Saturated vapor pressure（kPa,60ºC）不确定 ', '13 . Combustion heat（KJ/mol）不确定 ', '14 . Critical temperature（ºC）不确定 ', '15 . Critical pressure（KPa）不确定 ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 不确定 ', '17 . Upper limit of explosion（%,V/V）不确定 ', '18 . Lower limit of explosion（%,V/V）不确定 ', '19 . Solubility Soluble in Water ，微Soluble in 甲醇 Ethanol 丁醇丙二醇，异丙醇and 丙酮，难溶or Insoluble in 甲苯氯仿 Ethyl ether 吡啶苯and 二硫化碳']
|
