|
Refractive_Index:
|
1.767
|
|
Computational_Chemistry:
|
['1. XlogP :18 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :4 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :4 ', '6. TPSA 103 ', '7. Heavy Atom Count :15 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :351 ', '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 5711 ', '2. Molar volume 1378 ', '3. Parachor （902K）3916 ', '4. Surface tension 651 ', '5. Dielectric constant N/A ', '6. Polarizability 2264 ', '7. Single isotope mass 219010246 Da ', '8. Nominal mass 219 Da ', '9. Average mass 2192199 Da']
|
|
LogP:
|
1.59
|
|
Melting_Point:
|
41ºC
|
|
FW:
|
219.220
|
|
PSA:
|
110.17000
|
|
Density:
|
1.6±0.1 g/cm3
|
|
MF:
|
C9H5N3O2S
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）41 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，14mmHg）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']
|
|
Exact_Mass:
|
219.010239
|
