|
FW:
|
177.226
|
|
MF:
|
C8H7N3S
|
|
Refractive_Index:
|
1.670
|
|
More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mLat 20°C）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）223-227 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,12mmHg）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（hPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,1144 ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（MPa）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±0.8 mmHg at 25°C
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|
Bolling_Point:
|
359.0±25.0 °C at 760 mmHg
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|
Exact_Mass:
|
177.036072
|
|
PSA:
|
80.04000
|
|
Computational_Chemistry:
|
['1 . XlogP 17 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 518 ', '7 . Heavy Atom Count 12 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 147 ', '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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|
Molecular_Structure:
|
['1 . Molar refractive index 4964 ', '2 . Molar volume （m3/mol）1329 ', '3 . Parachor （902K）3779 ', '4 . Surface tension 653 ', '5 . Dielectric constant （F/m）无可用 ', '6 偶极距（D）无可用 ', '7 . Polarizability （10 -24cm 3）1968']
|
|
LogP:
|
2.03
|
|
Melting_Point:
|
223-227ºC(lit.)
|
|
Flash_Point:
|
170.9±23.2 °C
|
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Density:
|
1.3±0.1 g/cm3
|
