|
Computational_Chemistry:
|
['1. XlogP :14 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :N/A ', '6. TPSA 185 ', '7. Heavy Atom Count :8 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :911 ', '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']
|
|
Refractive_Index:
|
1.413
|
|
Flash_Point:
|
32.8±0.0 °C
|
|
Vapor_Pressure:
|
4.8±0.3 mmHg at 25°C
|
|
PSA:
|
18.46000
|
|
Density:
|
0.9±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mLat 25°C）094 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）19 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC 745mmHg）134-136 ', '7 . Refractive index（n20/D）1459 ', '8 . Flash point（ºC）328 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,37ºC）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']
|
|
FW:
|
114.142
|
|
LogP:
|
1.05
|
|
Bolling_Point:
|
151.0±23.0 °C at 760 mmHg
|
|
Melting_Point:
|
19ºC
|
|
MF:
|
C6H10O2
|
|
Exact_Mass:
|
114.068077
|
|
Molecular_Structure:
|
['1 . Molar refractive index 3247 ', '2 . Molar volume （m3/mol）1300 ', '3 . Parachor （902K）2805 ', '4 . Surface tension 216 ', '5 . Dielectric constant （F/m）无可用 ', '6 偶极距（D）无可用 ', '7 . Polarizability （10 -24cm 3）1287']
|
