|
Bolling_Point:
|
352.5±25.0 °C at 760 mmHg
|
|
LogP:
|
0.78
|
|
More_Info:
|
['1 . Appearance White or 淡Yellow 针状结晶，味甜。 ', '2 . Density（g/mL,20/4℃）15105 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）173～174 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,30mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）150 ', '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, ºC）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 微Soluble in 冷Water 冷醇and 冷氯仿，易Soluble in 丙酮，能Soluble in 沸Water 热 Ethanol 热氯仿and Ethyl ether ，Insoluble in 苯汽油。']
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|
Computational_Chemistry:
|
['1 . XlogP 01 ', '2 . Hydrogen Bond Donor Count 2 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count ', '6 . TPSA 633 ', '7 . Heavy Atom Count 10 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 136 ', '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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|
Melting_Point:
|
178-180 °C(lit.)
|
|
Vapor_Pressure:
|
0.0±0.8 mmHg at 25°C
|
|
Exact_Mass:
|
137.047684
|
|
MF:
|
C7H7NO2
|
|
Density:
|
1.3±0.1 g/cm3
|
|
Refractive_Index:
|
1.637
|
|
Water_Solubility:
|
5.9 g/L (15 ºC)
|
|
PSA:
|
63.32000
|
|
Flash_Point:
|
167.0±23.2 °C
|
|
Molecular_Structure:
|
['1 . Molar refractive index 3741 ', '2 . Molar volume 1042 ', '3 . Parachor （902K）2952 ', '4 . Surface tension 643 ', '5 . Dielectric constant ', '6 偶极距（10-24cm3） ', '7 . Polarizability 1483']
|
|
FW:
|
137.136
|
