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Molecular_Structure:
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['1. Molar refractive index 575 ', '2. Molar volume 1768 ', '3. Parachor （902K）4694 ', '4. Surface tension 496 ', '5. Dielectric constant N/A ', '6. Polarizability 2279 ', '7. Single isotope mass 219089543 Da ', '8. Nominal mass 219 Da ', '9. Average mass 2192365 Da']
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Flash_Point:
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187.1ºC
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Refractive_Index:
|
1.563
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|
FW:
|
219.23700
|
|
Density:
|
1.239g/cm3
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|
Bolling_Point:
|
385.8ºC at 760 mmHg
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|
Computational_Chemistry:
|
['1 . XlogP 17 ', '2 . Hydrogen Bond Donor Count 0 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 2 ', '5 . Isotope Atom Count ', '6 . TPSA 466 ', '7 . Heavy Atom Count 16 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 284 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 1 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
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|
LogP:
|
1.53430
|
|
Melting_Point:
|
104-106 °C(lit.)
|
|
PSA:
|
46.61000
|
|
MF:
|
C12H13NO3
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）104-106 ', '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']
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|
Vapor_Pressure:
|
3.71E-06mmHg at 25°C
|
|
Exact_Mass:
|
219.09000
|
