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Molecular_Structure:
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['1. Molar refractive index 12167 ', '2. Molar volume 3706 ', '3. Parachor （902K）9883 ', '4. Surface tension 505 ', '5. Dielectric constant N/A ', '6. Polarizability 4823 ', '7. Single isotope mass 454210387 Da ', '8. Nominal mass 454 Da ', '9. Average mass 4545155 Da']
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Flash_Point:
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364.5±31.5 °C
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|
Refractive_Index:
|
1.570
|
|
FW:
|
454.516
|
|
Density:
|
1.2±0.1 g/cm3
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|
Bolling_Point:
|
679.0±55.0 °C at 760 mmHg
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|
Computational_Chemistry:
|
['1. XlogP :41 ', '2. Hydrogen Bond Donor Count :3 ', '3. Hydrogen Bond Acceptor Count :6 ', '4. Rotatable Bond Count :11 ', '5. Isotope Atom Count :4 ', '6. TPSA 114 ', '7. Heavy Atom Count :33 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :669 ', '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:
|
5.04
|
|
Melting_Point:
|
111-115ºC
|
|
PSA:
|
113.96000
|
|
MF:
|
C25H30N2O6
|
|
More_Info:
|
['1 . Appearance Solid ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）111-115 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，15mmHg）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（mmHg,20ºC）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']
|
|
Vapor_Pressure:
|
0.0±2.2 mmHg at 25°C
|
|
Exact_Mass:
|
454.210388
|
