|
Refractive_Index:
|
1.452
|
|
PSA:
|
79.19000
|
|
Exact_Mass:
|
156.053497
|
|
Molecular_Structure:
|
['1. Molar refractive index 3515 ', '2. Molar volume 1303 ', '3. Parachor （902K）3369 ', '4. Surface tension 445 ', '5. Dielectric constant N/A ', '6. Polarizability 1393 ', '7. Single isotope mass 156053492 Da ', '8. Nominal mass 156 Da ', '9. Average mass 1561393 Da']
|
|
LogP:
|
-0.65
|
|
More_Info:
|
['1 . Appearance 淡Yellow 薄片 ', '2 . Density（g/mLat 25°C）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）167-169 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,06mmHg）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,37ºC）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']
|
|
FW:
|
156.139
|
|
MF:
|
C6H8N2O3
|
|
Computational_Chemistry:
|
['1 . XlogP 0 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 4 ', '4 . Rotatable Bond Count 3 ', '5 . Isotope Atom Count 3 ', '6 . TPSA 792 ', '7 . Heavy Atom Count 11 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 203 ', '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']
|
|
Melting_Point:
|
167-169ºC(lit.)
|
|
Density:
|
1.2±0.1 g/cm3
|
