|
Refractive_Index:
|
1.671
|
|
Vapor_Pressure:
|
0.0±1.0 mmHg at 25°C
|
|
Flash_Point:
|
216.8±16.9 °C
|
|
LogP:
|
1.12
|
|
Bolling_Point:
|
411.5±15.0 °C at 760 mmHg
|
|
Water_Solubility:
|
84 g/L (20 ºC)
|
|
PSA:
|
77.76000
|
|
Molecular_Structure:
|
['1 . Molar refractive index 3694 ', '2 . Molar volume 988 ', '3 . Parachor （902K）2994 ', '4 . Surface tension 842 ', '5 . Dielectric constant ', '6 偶极距（10-24cm3） ', '7 . Polarizability 1464']
|
|
Computational_Chemistry:
|
['1 . XlogP 09 ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 4 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count 5 ', '6 . TPSA 778 ', '7 . Heavy Atom Count 11 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 147 ', '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']
|
|
Melting_Point:
|
236-238 °C (dec.)(lit.)
|
|
MF:
|
C7H6O4
|
|
Exact_Mass:
|
154.026611
|
|
FW:
|
154.120
|
|
Density:
|
1.6±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance White or 浅粉红色针状结晶。 ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）236-238 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,30mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）200 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）: Unknow ', '11 . Vapor pressure（mmHg,119ºC）Unknow ', '12 . Saturated vapor pressure（kPa, 1193ºC）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 ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Soluble in Ethanol Ethyl ether 丙酮and 热Water 。']
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