|
Molecular_Structure:
|
['1. Molar refractive index 6626 ', '2. Molar volume 183 ', '3. Parachor （902K）4846 ', '4. Surface tension 491 ', '5. Dielectric constant N/A ', '6. Polarizability 2626 ', '7. Single isotope mass 225090212 Da ', '8. Nominal mass 225 Da ', '9. Average mass 2252459 Da']
|
|
Flash_Point:
|
205.3±24.0 °C
|
|
Refractive_Index:
|
1.644
|
|
FW:
|
225.246
|
|
Density:
|
1.2±0.1 g/cm3
|
|
Bolling_Point:
|
415.9±28.0 °C at 760 mmHg
|
|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :N/A ', '6. TPSA 399 ', '7. Heavy Atom Count :17 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :243 ', '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']
|
|
LogP:
|
2.85
|
|
Melting_Point:
|
68-71ºC(lit.)
|
|
PSA:
|
39.94000
|
|
MF:
|
C13H11N3O
|
|
More_Info:
|
['1 . Appearance Colourless or 浅Yellow 结晶 ', '2 . Density（g/mL,25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC） 128～132 ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，05mmHg）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,20ºC）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 可Soluble in 汽油苯丙酮等多种有机溶剂，Insoluble in Water ']
|
|
Vapor_Pressure:
|
0.0±0.9 mmHg at 25°C
|
|
Exact_Mass:
|
225.090210
|
