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Molecular_Structure:
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['1. Molar refractive index 9653 ', '2. Molar volume 2869 ', '3. Parachor （902K）8207 ', '4. Surface tension 669 ', '5. Dielectric constant N/A ', '6. Polarizability 3826 ', '7. Single isotope mass 431056938 Da ', '8. Nominal mass 431 Da ', '9. Average mass 4314441 Da']
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Flash_Point:
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413.5±35.7 °C
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Refractive_Index:
|
1.653
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FW:
|
431.444
|
|
Density:
|
1.6±0.1 g/cm3
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|
Bolling_Point:
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760.1±70.0 °C at 760 mmHg
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Computational_Chemistry:
|
['1. XlogP :07 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :10 ', '4. Rotatable Bond Count :7 ', '5. Isotope Atom Count :5 ', '6. TPSA 183 ', '7. Heavy Atom Count :28 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :722 ', '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:
|
0.09
|
|
Melting_Point:
|
172-177°C
|
|
PSA:
|
183.30000
|
|
MF:
|
C14H17N5O7S2
|
|
More_Info:
|
['1 . Appearance White 结晶Solid 。 ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）176～178 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,KPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）>200 ', '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 -15 ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility 25℃时Water 中溶解度<10mg/L']
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|
Vapor_Pressure:
|
0.0±2.7 mmHg at 25°C
|
|
Exact_Mass:
|
431.056946
|
