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Molecular_Structure:
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['1 疏水参数计算参考值（XlogP）31 ', '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3 ', '5 拓扑分子极性表面积（TPSA）434 6 重原子数量19 7 表面电荷 0 ', '8 复杂度357 ', '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']
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Flash_Point:
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212.1ºC
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|
Refractive_Index:
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1.625
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|
FW:
|
252.26500
|
|
Density:
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1.271g/cm3
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|
Bolling_Point:
|
469.6ºC at 760 mmHg
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Computational_Chemistry:
|
['1. XlogP :31 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :2 ', '6. TPSA 434 ', '7. Heavy Atom Count :19 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :357 ', '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']
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|
LogP:
|
3.03470
|
|
Melting_Point:
|
78-82ºC(lit.)
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PSA:
|
43.37000
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MF:
|
C16H12O3
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|
More_Info:
|
['1 . Appearance 无可用 ', '2 . Density（g/mL,25/4℃）无可用 ', '3 . Relative vapor density（g/mL,Atmosphere =1）无可用 ', '4 . Melting point（ºC）78-82 ', '5 . Boiling point（ºC,Atmospheric pressure）无可用 ', '6 . Boiling point（ºC,52kPa）无可用 ', '7 . Refractive index无可用 ', '8 . Flash point（ºC）无可用 ', '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']
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|
Exact_Mass:
|
252.07900
|
