|
FW:
|
121.137
|
|
MF:
|
C7H7NO
|
|
Water_Solubility:
|
insoluble
|
|
Refractive_Index:
|
1.514
|
|
Vapor_Pressure:
|
0.2±0.4 mmHg at 25°C
|
|
Bolling_Point:
|
212.8±13.0 °C at 760 mmHg
|
|
Exact_Mass:
|
121.052765
|
|
PSA:
|
29.96000
|
|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :2 ', '6. TPSA 30 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :106 ', '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 3437 ', '2 . Molar volume 1141 ', '3 . Parachor （902K）2866 ', '4 . Surface tension : 396 ', '5 . Dielectric constant 无可用 ', '6 偶极距（10-24cm3）无可用 ', '7 . Polarizability 1362']
|
|
LogP:
|
0.24
|
|
Melting_Point:
|
13-16 °C(lit.)
|
|
Flash_Point:
|
87.0±27.3 °C
|
|
Density:
|
1.1±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance 微Yellow 油状Liquid 。 2 . Density（g/mL,20℃）1103 3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）13-16 ', '5 . Boiling point（ºC,Atmospheric pressure）212-214 ', '6 . Boiling point（ºC, 52kPa）Unknow ', '7 . Refractive index（n20）1529 ', '8 . Flash point（ºC）>120 ', '9 . Specific rotation（º ）Unknow 10 . Spontaneous ignition point or ignition temperature（ºC）104 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 Soluble in Ethanol Ethyl ether and 酸类，Insoluble in Water 。']
|
