|
MF:
|
C6H8O3
|
|
Bolling_Point:
|
260.5±7.0 °C at 760 mmHg
|
|
Exact_Mass:
|
128.047348
|
|
More_Info:
|
['1．. Appearance 不可用 ', '2．. Density（g/mL,25/4℃）不可用 ', '3．. Relative vapor density（g/mL,Atmosphere =1）不可用 ', '4．. Melting point（ºC）67-69 ', '5．. Boiling point（ºC,Atmospheric pressure）不可用 ', '6．. Boiling point（ºC,52kPa）不可用 ', '7．. Refractive index不可用 ', '8．. Flash point（ºC）不可用 ', '9．. Specific rotation（º）不可用 ', '10．. Spontaneous ignition point or ignition temperature（ºC）不可用 ', '11．. Vapor pressure（kPa,25ºC）不可用 ', '12．. Saturated vapor pressure（kPa,60ºC）不可用 ', '13．. Combustion heat（KJ/mol）不可用 ', '14．. Critical temperature（ºC）不可用 ', '15．. Critical pressure（KPa）不可用 ', '16．. Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 不可用 ', '17．. Upper limit of explosion（%,V/V）不可用 ', '18．. Lower limit of explosion（%,V/V）不可用 ', '19．. Solubility 不可用']
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|
Melting_Point:
|
67-69ºC(lit.)
|
|
PSA:
|
43.37000
|
|
Flash_Point:
|
122.8±15.4 °C
|
|
Computational_Chemistry:
|
['1. XlogP :06 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :N/A ', '6. TPSA 434 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :169 ', '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']
|
|
Density:
|
1.2±0.1 g/cm3
|
|
Molecular_Structure:
|
['1. Molar refractive index 2963 ', '2. Molar volume 1111 ', '3. Parachor （902K）2676 ', '4. Surface tension 335 ', '5. Dielectric constant N/A ', '6. Polarizability 1174 ', '7. Single isotope mass 128047344 Da ', '8. Nominal mass 128 Da ', '9. Average mass 1281259 Da']
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|
Vapor_Pressure:
|
0.0±0.5 mmHg at 25°C
|
|
FW:
|
128.126
|
|
LogP:
|
-0.27
|
|
Refractive_Index:
|
1.446
|
