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Molecular_Structure:
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['1. Molar refractive index 23237 ', '2. Molar volume 7347 ', '3. Parachor （902K）19612 ', '4. Surface tension 507 ', '5. Dielectric constant N/A ', '6. Polarizability 9212 ', '7. Single isotope mass 868566041 Da ', '8. Nominal mass 868 Da ', '9. Average mass 869133 Da']
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LogP:
|
4.95
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Flash_Point:
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514.2±34.3 °C
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Refractive_Index:
|
1.545
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FW:
|
869.133
|
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Density:
|
1.2±0.1 g/cm3
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Bolling_Point:
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926.6±65.0 °C at 760 mmHg
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Computational_Chemistry:
|
['1 . XlogP 36 ', '2 . Hydrogen Bond Donor Count 4 ', '3 . Hydrogen Bond Acceptor Count 15 ', '4 . Rotatable Bond Count 12 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 186 ', '7 . Heavy Atom Count 61 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 1420 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 16 ', '12. Undefined Atom Stereocenter Count 3 ', '13. Defined Bond Stereocenter Count 2 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
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PSA:
|
186.15000
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MF:
|
C46H80N2O13
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|
More_Info:
|
['1 . Appearance White 粉末 ', '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，7mmHg）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']
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|
Vapor_Pressure:
|
0.0±0.6 mmHg at 25°C
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|
Exact_Mass:
|
868.566040
|
