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Molecular_Structure:
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['1. Molar refractive index 5941 ', '2. Molar volume 1778 ', '3. Parachor （902K）4817 ', '4. Surface tension 538 ', '5. Dielectric constant N/A ', '6. Polarizability 2355 ', '7. Single isotope mass 222100442 Da ', '8. Nominal mass 222 Da ', '9. Average mass 2222405 Da']
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Flash_Point:
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225.7ºC
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|
Refractive_Index:
|
1.582
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|
FW:
|
222.24000
|
|
Density:
|
1.249g/cm3
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|
Bolling_Point:
|
449.6ºC at 760 mmHg
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|
Computational_Chemistry:
|
['1. XlogP :15 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :4 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :5 ', '6. TPSA 793 ', '7. Heavy Atom Count :16 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :283 ', '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']
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|
LogP:
|
1.83740
|
|
Melting_Point:
|
246ºC
|
|
PSA:
|
79.29000
|
|
MF:
|
C11H14N2O3
|
|
More_Info:
|
['1 . Appearance 粉末 ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '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']
|
|
Vapor_Pressure:
|
7.18E-09mmHg at 25°C
|
|
Exact_Mass:
|
222.10000
|
