|
Refractive_Index:
|
1.464
|
|
Vapor_Pressure:
|
0.0±0.9 mmHg at 25°C
|
|
Flash_Point:
|
88.6±22.6 °C
|
|
LogP:
|
0.38
|
|
Bolling_Point:
|
222.9±23.0 °C at 760 mmHg
|
|
PSA:
|
63.32000
|
|
Molecular_Structure:
|
['1. Molar refractive index 3027 ', '2. Molar volume 1097 ', '3. Parachor （902K）2792 ', '4. Surface tension 419 ', '5. Dielectric constant N/A ', '6. Polarizability 12 ', '7. Single isotope mass 117078979Da ', '8. Nominal mass 117Da ', '9. Average mass 1171463Da']
|
|
Computational_Chemistry:
|
['1 . XlogP -21 ', '2 . Hydrogen Bond Donor Count 2 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 3 ', '5 . Isotope Atom Count ', '6 . TPSA 633 ', '7 . Heavy Atom Count 8 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 825 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 1 ', '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:
|
300ºC
|
|
MF:
|
C5H11NO2
|
|
Exact_Mass:
|
117.078979
|
|
FW:
|
117.146
|
|
Density:
|
1.1±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance 粉末 ', '2 . Density（g/mL,25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）>300 ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，2mmHg）Unknow ', '7 . Refractive index-25 ° (C=10, 6mol/L HCl) ', '8 . Flash point（°C）Unknow ', '9 . Specific rotation（ºF）-24 º (c=5, 5N HCl) ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,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']
|
