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Molecular_Structure:
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['1 疏水参数计算参考值（XlogP）14 ', '2 氢键供体数量1 ', '3 氢键受体数量3 ', '4 可旋转化学键数量4 ', '5 互变异构体数量 ', '6 拓扑分子极性表面积（TPSA）465 ', '7 重原子数量11 ', '8 表面电荷0 ', '9 复杂度135 ', '10同位素原子数量0 ', '11确定原子立构中心数量1 ', '12不确定原子立构中心数量0 ', '13确定化学键立构中心数量0 ', '14不确定化学键立构中心数量0 ', '15共价键单元数量1']
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Flash_Point:
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58.8ºC
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|
Refractive_Index:
|
1.435
|
|
FW:
|
160.21100
|
|
Density:
|
0.988 g/cm3
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|
Bolling_Point:
|
179.1ºC at 760 mmHg
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Computational_Chemistry:
|
['1. XlogP :14 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :4 ', '5. Isotope Atom Count :N/A ', '6. TPSA 465 ', '7. Heavy Atom Count :11 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :135 ', '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']
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|
LogP:
|
1.09900
|
|
Melting_Point:
|
52-54ºC(lit.)
|
|
PSA:
|
46.53000
|
|
MF:
|
C8H16O3
|
|
More_Info:
|
['1 . Appearance Solid ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）50-54 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，51mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,25ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 1314 ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
|
|
Vapor_Pressure:
|
0.286mmHg at 25°C
|
|
Exact_Mass:
|
160.11000
|
