|
Refractive_Index:
|
1.680
|
|
Vapor_Pressure:
|
0.0±2.1 mmHg at 25°C
|
|
Flash_Point:
|
210.1±25.2 °C
|
|
LogP:
|
-0.92
|
|
Bolling_Point:
|
400.5±45.0 °C at 760 mmHg
|
|
Water_Solubility:
|
18 g/100 mL (20 ºC)
|
|
PSA:
|
97.99000
|
|
Molecular_Structure:
|
['分子性质数据 ', '1 . Molar refractive index 3814 ', '2 . Molar volume 1009 ', '3 . Parachor （902K）3317 ', '4 表面张力（30 dyne/cm）1166 ', '5 . Polarizability （05 10-24cm3）1512']
|
|
Computational_Chemistry:
|
['1 . XlogP -17 ', '2 . Hydrogen Bond Donor Count 4 ', '3 . Hydrogen Bond Acceptor Count 5 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count ', '6 . TPSA 98 ', '7 . Heavy Atom Count 12 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 222 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 3 ', '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:
|
185-187 °C(lit.)
|
|
MF:
|
C7H10O5
|
|
Exact_Mass:
|
174.052826
|
|
FW:
|
174.151
|
|
Density:
|
1.7±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance Colourless or White 针状结晶。 ', '2 . Solubility 在20ºCWater 中溶解度为18%，微Soluble in Ethanol Ethyl ether ，几乎Insoluble in 氯仿苯。 ', '3 . Boiling point（ºC）4005 ', '4 . Melting point（ºC）185~187 ', '5 . Flash point（ºC）2101 ', '6 相对. Density(d204) 1725']
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