|
Computational_Chemistry:
|
['1. XlogP :11 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :N/A ', '6. TPSA 391 ', '7. Heavy Atom Count :14 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :224 ', '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']
|
|
Flash_Point:
|
184.6±23.7 °C
|
|
More_Info:
|
['1 . Appearance Yellow 粘稠Liquid ', '2 . Density（g/mL,25℃）1115 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）113-115 ', '5 . Boiling point（ºC,Atmospheric pressure）314-315 ', '6 . Boiling point（ºC，08mmHg）Unknow ', '7 . Refractive index(n20/D)1589 ', '8 . Flash point（ºC）478 ', '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 Insoluble in Water ']
|
|
PSA:
|
39.06000
|
|
Vapor_Pressure:
|
0.0±0.9 mmHg at 25°C
|
|
Density:
|
1.2±0.1 g/cm3
|
|
Refractive_Index:
|
1.602
|
|
FW:
|
187.241
|
|
LogP:
|
0.99
|
|
Bolling_Point:
|
381.6±27.0 °C at 760 mmHg
|
|
Exact_Mass:
|
187.110947
|
|
MF:
|
C11H13N3
|
|
Melting_Point:
|
113-115
|
|
Molecular_Structure:
|
['1. Molar refractive index 5533 ', '2. Molar volume 1612 ', '3. Parachor （902K）4366 ', '4. Surface tension 538 ', '5. Dielectric constant N/A ', '6. Polarizability 2193 ', '7. Single isotope mass 187110947 Da ', '8. Nominal mass 187 Da ', '9. Average mass 187241 Da']
|
