|
Refractive_Index:
|
1.553
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|
Vapor_Pressure:
|
0.00203mmHg at 25°C
|
|
Flash_Point:
|
113.3ºC
|
|
LogP:
|
2.70510
|
|
Bolling_Point:
|
152-155ºC16 mm Hg(lit.),278.5ºC at 760 mmHg
|
|
FW:
|
176.25500
|
|
PSA:
|
20.23000
|
|
Computational_Chemistry:
|
['1 计. XlogP 27 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 1 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count ', '6 . TPSA 202 ', '7 . Heavy Atom Count 13 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 149 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 2 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
|
|
Melting_Point:
|
53-55ºC(lit.)
|
|
MF:
|
C12H16O
|
|
Exact_Mass:
|
176.12000
|
|
Molecular_Structure:
|
['1 . Molar refractive index 5370 ', '2 . Molar volume （m3/mol）1676 ', '3 . Parachor （902K）4203 ', '4 . Surface tension 395 ', '5 . Polarizability （10 -24cm 3）2129']
|
|
Density:
|
1.051 g/cm3
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/L,25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）53-55 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC 16mmHg）152-155 ', '7 . Refractive index（nD20）Unknow ', '8 . Flash point（ºF）>230 ', '9 . Specific rotation（）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（Pa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,20ºC）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 Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
|
