|
FW:
|
178.21400
|
|
MF:
|
C7H6N4S
|
|
Refractive_Index:
|
1.681
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）242-248 ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，08mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（°C）Unknow ', '9 . Specific rotation（ºF）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,110ºC）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:
|
6.67E-07mmHg at 25°C
|
|
Bolling_Point:
|
409.1ºC at 760mmHg
|
|
Exact_Mass:
|
178.03100
|
|
PSA:
|
92.93000
|
|
Computational_Chemistry:
|
['1 . XlogP 06 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 4 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count 3 ', '6 . TPSA 647 ', '7 . Heavy Atom Count 12 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 148 ', '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']
|
|
Molecular_Structure:
|
['1. Molar refractive index 4773 ', '2. Molar volume 1261 ', '3. Parachor （902K）372 ', '4. Surface tension 756 ', '5. Dielectric constant N/A ', '6. Polarizability 1892 ', '7. Single isotope mass 178031316Da ', '8. Nominal mass 178Da ', '9. Average mass 1782143Da']
|
|
LogP:
|
1.76350
|
|
Melting_Point:
|
242-248ºC
|
|
Flash_Point:
|
201.2ºC
|
|
Density:
|
1.412g/cm3
|
