|
PSA:
|
49.69000
|
|
Bolling_Point:
|
316.8±27.0 °C at 760 mmHg
|
|
Molecular_Structure:
|
['1 . Molar refractive index 4589 ', '2 . Molar volume 1421 ', '3 . Parachor （902K）3722 ', '4 . Surface tension 469 ', '5 . Dielectric constant （F/m）无可用 ', '6 偶极距（D）无可用 ', '7 . Polarizability 1819']
|
|
LogP:
|
0.33
|
|
More_Info:
|
['1 . Appearance Unknow ', '2相对. Density(d204) 1182 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）40-42 ', '5 . Boiling point（ºC,Atmospheric pressure）3168 ', '6 . Boiling point（ºC,08mmHg）Unknow ', '7 . Refractive index（n20/D）Unknow ', '8 . Flash point（ºC）1454 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（hPa,211ºC）Unknow ', '12 . Saturated vapor pressure（kPa,1144 ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（MPa）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']
|
|
MF:
|
C9H12O3
|
|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :3 ', '6. TPSA 497 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :127 ', '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']
|
|
Melting_Point:
|
40-42 °C(lit.)
|
|
Refractive_Index:
|
1.559
|
|
Flash_Point:
|
145.4±23.7 °C
|
|
FW:
|
168.190
|
|
Exact_Mass:
|
168.078644
|
|
Vapor_Pressure:
|
0.0±0.7 mmHg at 25°C
|
|
Density:
|
1.2±0.1 g/cm3
|
