|
Molecular_Structure:
|
['1. Molar refractive index 4957 ', '2. Molar volume 1563 ', '3. Parachor （902K）4034 ', '4. Surface tension 442 ', '5. Dielectric constant N/A ', '6. Polarizability 1965 ', '7. Single isotope mass 221012218 Da ', '8. Nominal mass 221 Da ', '9. Average mass 2211995 Da']
|
|
LogP:
|
2.91970
|
|
Flash_Point:
|
102.5ºC
|
|
Refractive_Index:
|
1.546
|
|
FW:
|
221.20000
|
|
Density:
|
1.414g/cm3
|
|
Bolling_Point:
|
245.8ºC at 760mmHg
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|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :5 ', '4. Rotatable Bond Count :2 ', '5. Isotope Atom Count :2 ', '6. TPSA 673 ', '7. Heavy Atom Count :14 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :211 ', '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']
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|
Melting_Point:
|
124-126ºC
|
|
PSA:
|
67.34000
|
|
MF:
|
C8H6F3NOS
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL, 20 ℃ ）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）124-126 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC 10mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºF）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）不适用的 ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）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']
|
|
Vapor_Pressure:
|
0.0281mmHg at 25°C
|
|
Exact_Mass:
|
221.01200
|
