|
Refractive_Index:
|
1.410
|
|
Vapor_Pressure:
|
0.8±0.6 mmHg at 25°C
|
|
Flash_Point:
|
54.4±0.0 °C
|
|
LogP:
|
0.16
|
|
Bolling_Point:
|
160.5±0.0 °C at 760 mmHg
|
|
Water_Solubility:
|
>=10 g/100 mL at 18 º
|
|
PSA:
|
29.46000
|
|
Molecular_Structure:
|
['1. Molar refractive index 2849 ', '2. Molar volume 1149 ', '3. Parachor （902K）2674 ', '4. Surface tension 293 ', '5. Dielectric constant N/A ', '6. Polarizability 1129 ', '7. Single isotope mass 10408373 Da ', '8. Nominal mass 104 Da ', '9. Average mass 1041476 Da']
|
|
Computational_Chemistry:
|
['1. XlogP :01 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :4 ', '5. Isotope Atom Count :N/A ', '6. TPSA 295 ', '7. Heavy Atom Count :7 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :293 ', '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']
|
|
MF:
|
C5H12O2
|
|
Exact_Mass:
|
104.083733
|
|
FW:
|
104.148
|
|
Density:
|
0.9±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance Colourless Liquid ', '2 . Density（g/mL,25℃）0904 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）160-161 ', '6 . Boiling point（ºC,760mmHgUnknow ', '7 . Refractive indexn 20/D 1417(lit) ', '8 . Flash point（ºC）54 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（hPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,26 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']
|
