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Molecular_Structure:
|
['1. Molar refractive index 3584 ', '2. Molar volume 1229 ', '3. Parachor （902K）2957 ', '4. Surface tension 334 ', '5. Dielectric constant N/A ', '6. Polarizability 1421 ', '7. Single isotope mass 123068414 Da ', '8. Nominal mass 123 Da ', '9. Average mass 1231525 Da']
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LogP:
|
1.39860
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|
Flash_Point:
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53 °C
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Refractive_Index:
|
1.494
|
|
FW:
|
123.15200
|
|
Density:
|
1.001g/cm3
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|
Bolling_Point:
|
152-153 °C(lit.)
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Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :N/A ', '6. TPSA 221 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :85 ', '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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|
PSA:
|
22.12000
|
|
MF:
|
C7H9NO
|
|
More_Info:
|
['1 . Appearance Liquid ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）152-153 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，12mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）53 ', '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 Unknow']
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|
Vapor_Pressure:
|
1.3mmHg at 25°C
|
|
Exact_Mass:
|
123.06800
|
