|
Molecular_Structure:
|
['1. Molar refractive index 5618 ', '2. Molar volume 1891 ', '3. Parachor （902K）4577 ', '4. Surface tension 343 ', '5. Dielectric constant N/A ', '6. Polarizability 2227 ', '7. Single isotope mass 297022448 Da ', '8. Nominal mass 297 Da ', '9. Average mass 2971533 Da']
|
|
LogP:
|
3.85780
|
|
Flash_Point:
|
134.681ºC
|
|
FW:
|
297.15300
|
|
Density:
|
1.571 g/cm3
|
|
Bolling_Point:
|
299.083ºC at 760 mmHg
|
|
Computational_Chemistry:
|
['1. XlogP :36 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :9 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :3 ', '6. TPSA 383 ', '7. Heavy Atom Count :20 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :428 ', '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:
|
229 °C
|
|
PSA:
|
42.35000
|
|
Exact_Mass:
|
297.02200
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）229 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,KPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（Pa,20ºC）Unknow ', '12 . Saturated vapor pressure（KPa,20ºC）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']
|
|
MF:
|
C11H5F6NO2
|
