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Molecular_Structure:
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['1. Molar refractive index 12143 ', '2. Molar volume 3656 ', '3. Parachor （902K）9822 ', '4. Surface tension 52 ', '5. Dielectric constant N/A ', '6. Polarizability 4814 ', '7. Single isotope mass 452194737 Da ', '8. Nominal mass 452 Da ', '9. Average mass 4524996 Da']
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LogP:
|
4.57
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Flash_Point:
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370.9±31.5 °C
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Refractive_Index:
|
1.579
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FW:
|
452.500
|
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Density:
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1.2±0.1 g/cm3
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|
Bolling_Point:
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689.7±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 :13 ', '5. Isotope Atom Count :4 ', '6. TPSA 114 ', '7. Heavy Atom Count :33 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :662 ', '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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|
Melting_Point:
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87-91ºC
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|
PSA:
|
113.96000
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MF:
|
C25H28N2O6
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL, 25 ℃ ）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 3mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºF）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）不适用的 ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）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:
|
0.0±2.3 mmHg at 25°C
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|
Exact_Mass:
|
452.194733
|
