|
Computational_Chemistry:
|
['1. XlogP :29 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :6 ', '5. Isotope Atom Count :N/A ', '6. TPSA 355 ', '7. Heavy Atom Count :16 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :235 ', '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 :1 ', '15. Covalently-Bonded Unit Count :1']
|
|
Molecular_Structure:
|
['1 疏水参数计算参考值（XlogP）29 ', '2 氢键供体数量0 ', '3 氢键受体数量3 ', '4 可旋转化学键数量6 ', '5 拓扑分子极性表面积（TPSA）355 ', '6 重原子数量16 ', '7 表面电荷0 ', '8 复杂度235 ', '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1 ', '13 不确定化学键立构中心数量0 ', '14 共价键单元数量1']
|
|
LogP:
|
2.66160
|
|
FW:
|
220.26400
|
|
More_Info:
|
['1 . Appearance Liquid ', '2 . Density（g/mL,25/4℃）107 ', '3 . Relative vapor density（g/mL,Atmosphere =1）无可用 ', '4 . Melting point（ºC）131-133 ', '5 . Boiling point（ºC,Atmospheric pressure）316 ', '6 . Boiling point（ºC,52kPa）无可用 ', '7 . Refractive index1556 ', '8 . Flash point（ºC）110 ', '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:
|
35.53000
|
|
MF:
|
C13H16O3
|
|
Exact_Mass:
|
220.11000
|
