|
MF:
|
C6H12O2
|
|
Bolling_Point:
|
195.4±8.0 °C at 760 mmHg
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|
Exact_Mass:
|
116.083733
|
|
More_Info:
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['. Appearance 室温时像冰一样固结，高于室温时为Colourless Liquid 。强烈的刺激性的辛辣气味。 . Density（g/mL,20℃）0931 相对. Density（20℃，4℃）09230 . Melting point（ºC）-85 . Boiling point（ºC,Atmospheric pressure）1956~197 常温. Refractive index（n', '20）14136 . Refractive index', '(n', '20', 'D)1414 . Flash point（ºC）91 . Specific rotation（º）Unknow . Spontaneous ignition point or ignition temperature（ºC）: 378 . Vapor pressure（mmHg,ºC）Unknow . Saturated vapor pressure（kPa, ºC）Unknow . Combustion heat（KJ/mol）Unknow . Critical temperature（ºC）Unknow . Critical pressure（KPa）Unknow . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow . Upper limit of explosion（%,V/V）63 . Lower limit of explosion（%,V/V）13 . Solubility Soluble in Water and Ethanol ，and 某些精油混溶。']
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Melting_Point:
|
-85°C
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|
PSA:
|
37.30000
|
|
Flash_Point:
|
91.1±0.0 °C
|
|
Refractive_Index:
|
1.425
|
|
Density:
|
0.9±0.1 g/cm3
|
|
Molecular_Structure:
|
['1 . Molar refractive index 3136 ', '2 . Molar volume 1225 ', '3 . Parachor （902K）2900 ', '4 . Surface tension 313 ', '5 . Polarizability 1243']
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Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :N/A ', '6. TPSA 373 ', '7. Heavy Atom Count :8 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :786 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :1 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
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|
FW:
|
116.158
|
|
LogP:
|
1.66
|
|
Vapor_Pressure:
|
0.2±0.8 mmHg at 25°C
|
