|
MF:
|
C13H17NO4
|
|
Bolling_Point:
|
301.5±0.0 °C at 760 mmHg
|
|
Exact_Mass:
|
251.115753
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,15℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）72-74 ', '5 . Boiling point（ºC,Atmospheric pressure）208 ', '6 . Refractive indexUnknow ', '7 . Flash point（ºC）Unknow ', '8 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '9 . Specific rotation（º） Unknow ', '10 . Vapor pressure（kPa,25ºC）Unknow ', '11 . Saturated vapor pressure（kPa,60ºC）Unknow ', '12 . Combustion heat（KJ/mol）Unknow ', '13 . Critical temperature（ºC）Unknow ', '14 . Critical pressure（KPa）Unknow ', '15 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '16 . Upper limit of explosion（%,V/V）Unknow ', '17 . Lower limit of explosion（%,V/V）Unknow ', '18 . Solubility Unknow']
|
|
Melting_Point:
|
72-74ºC(lit.)
|
|
PSA:
|
65.49000
|
|
Flash_Point:
|
141.0±26.5 °C
|
|
Refractive_Index:
|
1.508
|
|
Density:
|
1.1±0.1 g/cm3
|
|
Molecular_Structure:
|
['1. Molar refractive index 668 ', '2. Molar volume 224 ', '3. Parachor （902K）5659 ', '4. Surface tension 407 ', '5. Dielectric constant N/A ', '6. Polarizability 2648 ', '7. Single isotope mass 251115758 Da ', '8. Nominal mass 251 Da ', '9. Average mass 2512784 Da']
|
|
Computational_Chemistry:
|
['1. XlogP :21 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :5 ', '4. Rotatable Bond Count :6 ', '5. Isotope Atom Count :8 ', '6. TPSA 655 ', '7. Heavy Atom Count :18 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :277 ', '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']
|
|
FW:
|
251.278
|
|
LogP:
|
3.30
|
|
Vapor_Pressure:
|
0.0±0.6 mmHg at 25°C
|
