|
Refractive_Index:
|
1.535
|
|
Vapor_Pressure:
|
0.0±1.8 mmHg at 25°C
|
|
Flash_Point:
|
196.9±22.4 °C
|
|
LogP:
|
0.07
|
|
Bolling_Point:
|
378.6±35.0 °C at 760 mmHg
|
|
PSA:
|
74.60000
|
|
Molecular_Structure:
|
['1. Molar refractive index 3527 ', '2. Molar volume 1132 ', '3. Parachor （902K）321 ', '4. Surface tension 646 ', '5. Dielectric constant N/A ', '6. Polarizability 1398 ', '7. Single isotope mass 158057909 Da ', '8. Nominal mass 158 Da ', '9. Average mass 1581519 Da']
|
|
Computational_Chemistry:
|
['1 . XlogP 03 ', '2 . Hydrogen Bond Donor Count 2 ', '3 . Hydrogen Bond Acceptor Count 4 ', '4 . Rotatable Bond Count 2 ', '5 . Isotope Atom Count 未确定 ', '6 . TPSA 746 ', '7 . Heavy Atom Count 11 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 167 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 0 ', '12 . Undefined Atom Stereocenter Count 2 ', '13 . Defined Bond Stereocenter Count 0 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 1']
|
|
Melting_Point:
|
163-165ºC
|
|
MF:
|
C7H10O4
|
|
Exact_Mass:
|
158.057907
|
|
FW:
|
158.152
|
|
Density:
|
1.4±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,15℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）163-165 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Refractive indexUnknow ', '7 . Flash point（ºC）Unknow ', '8 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '9 . Specific rotation（º） Unknow ', '10 . Vapor pressure（kPa,25ºC）Unknow ', '11 . Saturated vapor pressure（kPa,60ºC）Unknow ', '12 . Combustion heat（KJ/mol）Unknow ', '13 . Critical temperature（ºC）Unknow ', '14 . Critical pressure（KPa）Unknow ', '15 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '16 . Upper limit of explosion（%,V/V）Unknow ', '17 . Lower limit of explosion（%,V/V）Unknow . Solubility Unknow']
|
