|
Computational_Chemistry:
|
['1 . XlogP -42 ', '2 . Hydrogen Bond Donor Count 4 ', '3 . Hydrogen Bond Acceptor Count 6 ', '4 . Rotatable Bond Count 5 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 128 ', '7 . Heavy Atom Count 12 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 176 ', '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 White to 微Yellow 结晶or 结晶性粉末，有特殊甜苦滋味and 独特风味 2 . Density（g/mL,25/4℃）146 ', '3 . Relative vapor density（g/mL,Atmosphere =1）不确定 ', '4 . Melting point（ºC）244(dec)(lit) ', '5 . Boiling point（ºC,Atmospheric pressure）不确定 ', '6 . Boiling point（ºC, 52 kPa）不确定 ', '7 . Refractive index27 ° (C=8, 6mol/L HCl) ', '8 . Flash point（ºC）不确定 ', '9 . Specific rotation（º）271 º (c=8, 6N HCl) ', '10 . Spontaneous ignition point or ignition temperature（ºC）不确定 ', '11 . Vapor pressure（kPa,25 ºC）不确定 ', '12 . Saturated vapor pressure（kPa,60 ºC）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 易Soluble in Water (0℃,83g/L，20℃,1487g/L，50℃, 400g/L)，极微Soluble in Ethanol ，Insoluble in Ethyl ether ']
|
