|
MF:
|
C8H12O4
|
|
Water_Solubility:
|
SOLUBLE
|
|
Bolling_Point:
|
384.1±35.0 °C at 760 mmHg
|
|
Exact_Mass:
|
172.073563
|
|
More_Info:
|
['1 . Appearance 顺反混合物为White 晶体 ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）164-167 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,6mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）235 ', '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,60ºC）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 Soluble in Water ']
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|
Melting_Point:
|
164-167 °C(lit.)
|
|
PSA:
|
74.60000
|
|
Flash_Point:
|
200.3±22.4 °C
|
|
Refractive_Index:
|
1.521
|
|
Density:
|
1.3±0.1 g/cm3
|
|
Molecular_Structure:
|
['1. Molar refractive index 3988 ', '2. Molar volume 1309 ', '3. Parachor （902K）3611 ', '4. Surface tension 578 ', '5. Dielectric constant N/A ', '6. Polarizability 1581 ', '7. Single isotope mass 172073559 Da ', '8. Nominal mass 172 Da ', '9. Average mass 1721785 Da']
|
|
Computational_Chemistry:
|
['1 . XlogP 05 ', '2 . Hydrogen Bond Donor Count 2 ', '3 . Hydrogen Bond Acceptor Count 4 ', '4 . Rotatable Bond Count 2 ', '5 . TPSA 746 ', '6 . Heavy Atom Count 12 ', '7 . Topological Polar Surface Area 0 ', '8 . Complexity 169 ', '9 . Isotope Atom Count 0 ', '10 . Defined Atom Stereocenter Count 0 ', '11 . Undefined Atom Stereocenter Count 0 ', '12 . Defined Bond Stereocenter Count 0 ', '13 . Undefined Bond Stereocenter Count 0 ', '14 . Covalently-Bonded Unit Count 1']
|
|
FW:
|
172.178
|
|
LogP:
|
0.50
|
|
Vapor_Pressure:
|
0.0±1.9 mmHg at 25°C
|
