|
MF:
|
C7HD5O2
|
|
Bolling_Point:
|
249.3±9.0 °C at 760 mmHg
|
|
Exact_Mass:
|
127.068161
|
|
More_Info:
|
['1 . Appearance White or 浅米色结晶性粉末 ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）121-125 ', '5 . Boiling point（ºC,Atmospheric pressure）249 ', '6 . Boiling point（ºC,11mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,55ºC）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']
|
|
Melting_Point:
|
121-125ºC(lit.)
|
|
PSA:
|
37.30000
|
|
Flash_Point:
|
121.1±0.0 °C
|
|
Refractive_Index:
|
1.564
|
|
Density:
|
1.2±0.1 g/cm3
|
|
Molecular_Structure:
|
['1. Molar refractive index 3318 ', '2. Molar volume 1019 ', '3. Parachor （902K）2694 ', '4. Surface tension 487 ', '5. Dielectric constant N/A ', '6. Polarizability 1315 ', '7. Single isotope mass 127068163 Da ', '8. Nominal mass 127 Da ', '9. Average mass 1271521 Da']
|
|
Computational_Chemistry:
|
['1 . XlogP 19 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 2 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count ', '6 . TPSA 373 ', '7 . Heavy Atom Count 9 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 104 ', '10. Isotope Atom Count 5 ', '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']
|
|
FW:
|
127.152
|
|
LogP:
|
1.89
|
|
Vapor_Pressure:
|
0.0±0.5 mmHg at 25°C
|
