|
Refractive_Index:
|
1.499
|
|
Vapor_Pressure:
|
0.0±0.6 mmHg at 25°C
|
|
Flash_Point:
|
111.3±8.2 °C
|
|
LogP:
|
1.98
|
|
Bolling_Point:
|
313.7±0.0 °C at 760 mmHg
|
|
FW:
|
180.201
|
|
PSA:
|
35.53000
|
|
Computational_Chemistry:
|
['1 . XlogP 12 ', '2 . Hydrogen Bond Donor Count 0 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 3 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 355 ', '7 . Heavy Atom Count 13 ', '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 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
|
|
Melting_Point:
|
68-70 °C(lit.)
|
|
MF:
|
C10H12O3
|
|
Exact_Mass:
|
180.078644
|
|
Molecular_Structure:
|
['1. Molar refractive index 4963 ', '2. Molar volume 1689 ', '3. Parachor （902K）4057 ', '4. Surface tension 332 ', '5. Dielectric constant N/A ', '6. Polarizability 1967 ', '7. Single isotope mass 180078644Da ', '8. Nominal mass 180Da ', '9. Average mass 1802005Da']
|
|
Density:
|
1.1±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance 晶体 ', '2 . Density（g/mL,20ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）68-70 ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，2mmHg）135-136 ', '7 . Refractive indexUnknow ', '8 . Flash point（°F）Unknow ', '9 . Specific rotation（ºF）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（hPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,25ºC）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']
|
