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Molecular_Structure:
|
['1. Molar refractive index 4956 ', '2. Molar volume 1249 ', '3. Parachor （902K）3641 ', '4. Surface tension 722 ', '5. Dielectric constant N/A ', '6. Polarizability 1964 ', '7. Single isotope mass 181030982 Da ', '8. Nominal mass 181 Da ', '9. Average mass 181215 Da']
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|
Flash_Point:
|
144.0±30.7 °C
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|
Refractive_Index:
|
1.705
|
|
FW:
|
181.215
|
|
Density:
|
1.5±0.1 g/cm3
|
|
Bolling_Point:
|
314.5±52.0 °C at 760 mmHg
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|
Computational_Chemistry:
|
['1. XlogP :07 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :5 ', '6. TPSA 783 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :199 ', '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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|
LogP:
|
1.25
|
|
Melting_Point:
|
238-241°C
|
|
PSA:
|
89.60000
|
|
MF:
|
C7H7N3OS
|
|
More_Info:
|
['1 . Appearance White or 奶油色有恶臭气味粉末 ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）238-241 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，28mmHg）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,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 Soluble in Water ']
|
|
Vapor_Pressure:
|
0.0±0.7 mmHg at 25°C
|
|
Exact_Mass:
|
181.030975
|
