|
FW:
|
167.162
|
|
MF:
|
C8H9NO3
|
|
Refractive_Index:
|
1.585
|
|
More_Info:
|
['1 . Appearance 粉末 ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）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 Unknow']
|
|
Vapor_Pressure:
|
0.0±0.5 mmHg at 25°C
|
|
Bolling_Point:
|
260.3±35.0 °C at 760 mmHg
|
|
Exact_Mass:
|
167.058243
|
|
PSA:
|
66.05000
|
|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :4 ', '6. TPSA 66 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :178 ', '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']
|
|
Molecular_Structure:
|
['1. Molar refractive index 4432 ', '2. Molar volume 1322 ', '3. Parachor （902K）353 ', '4. Surface tension 507 ', '5. Dielectric constant N/A ', '6. Polarizability 1757 ', '7. Single isotope mass 167058243 Da ', '8. Nominal mass 167 Da ', '9. Average mass 167162 Da']
|
|
LogP:
|
2.63
|
|
Melting_Point:
|
71°C
|
|
Flash_Point:
|
113.2±14.4 °C
|
|
Density:
|
1.3±0.1 g/cm3
|
