|
Computational_Chemistry:
|
['1. XlogP :2 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :1 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :3 ', '6. TPSA 171 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :101 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '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 Liquid ', '2 . Density（g/mL,25/4℃）0,9159 ', '3 相对. Density（20℃，4℃）09198 ', '4 . Melting point（ºC）-34 ', '5 . Boiling point（ºC,Atmospheric pressure）1805 ', '6 . Refractive index（n20）14520 ', '7 . Flash point（ºC）57°C ', '8常温. Refractive index（n25）14493 ', '9 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '10 . Vapor pressure（kPa,25ºC）Unknow ', '11 . Saturated vapor pressure（kPa,60ºC）Unknow ', '12 . Combustion heat（KJ/mol）Unknow ', '13 . Critical temperature（ºC）Unknow ', '14 . Critical pressure（KPa）Unknow ', '15 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '16 . Upper limit of explosion（%,V/V）Unknow ', '17 . Lower limit of explosion（%,V/V）Unknow ', '18 . Solubility Unknow']
|
