|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :1 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :N/A ', '6. TPSA 202 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :85 ', '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']
|
|
Flash_Point:
|
>230 °F
|
|
More_Info:
|
['1 . Appearance 无可用 ', '2 . Density（g/mL,25/4℃）1842 ', '3 . Relative vapor density（g/mL,Atmosphere =1）无可用 ', '4 . Melting point（ºC）无可用 ', '5 . Boiling point（ºC,Atmospheric pressure）252/711mm Hg ', '6 . Boiling point（ºC,52kPa）无可用 ', '7 . Refractive index1636 ', '8 . Flash point（ºC）113 ', '9 . Specific rotation（º）无可用 ', '10 . Spontaneous ignition point or ignition temperature（ºC）无可用 ', '11 . Vapor pressure（kPa,25ºC）无可用 ', '12 . Saturated vapor pressure（kPa,60ºC）无可用 ', '13 . Combustion heat（KJ/mol）无可用 ', '14 . Critical temperature（ºC）无可用 ', '15 . Critical pressure（KPa）无可用 ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 无可用 ', '17 . Upper limit of explosion（%,V/V）无可用 ', '18 . Lower limit of explosion（%,V/V）无可用 ', '19 . Solubility 无可用']
|
|
PSA:
|
20.23000
|
|
Density:
|
1.842 g/mL at 25 °C(lit.)
|
|
Refractive_Index:
|
n20/D 1.636(lit.)
|
|
FW:
|
234.03400
|
|
LogP:
|
1.78350
|
|
Bolling_Point:
|
252 °C711 mm Hg(lit.)
|
|
MF:
|
C7H7IO
|
|
Exact_Mass:
|
233.95400
|
|
Molecular_Structure:
|
['1 疏水参数计算参考值（XlogP）23 ', '2 氢键供体数量1 ', '3 氢键受体数量1 ', '4 可旋转化学键数量1 ', '5 拓扑分子极性表面积（TPSA）202 ', '6 重原子数量9 ', '7 表面电荷0 ', '8 复杂度85 ', '9 同位素原子数量0 ', '10 确定原子立构中心数量0 ', '11 不确定原子立构中心数量0 ', '12 确定化学键立构中心数量0 ', '13 不确定化学键立构中心数量0 ', '14 共价键单元数量1']
|
