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Molecular_Structure:
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['1. Molar refractive index 3365 ', '2. Molar volume 1255 ', '3. Parachor （902K）2888 ', '4. Surface tension 279 ', '5. Dielectric constant N/A ', '6. Polarizability 1334 ', '7. Single isotope mass 113084064Da ', '8. Nominal mass 113Da ', '9. Average mass 1131576Da']
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LogP:
|
0.65070
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Flash_Point:
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54.3ºC
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Refractive_Index:
|
n20/D 1.557(lit.)
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FW:
|
113.15800
|
|
Density:
|
0.901g/cm3
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|
Bolling_Point:
|
169.2ºC at 760mmHg
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Computational_Chemistry:
|
['1 . XlogP 03 ', '2 . Hydrogen Bond Donor Count 0 ', '3 . Hydrogen Bond Acceptor Count 2 ', '4 . Rotatable Bond Count 2 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 203 ', '7 . Heavy Atom Count 8 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 105 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 0 ', '12 . Undefined Atom Stereocenter Count 0 ', '13 . Defined Bond Stereocenter Count 1 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 1']
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PSA:
|
20.31000
|
|
MF:
|
C6H11NO
|
|
More_Info:
|
['1 . Appearance White 结晶性粉末 ', '2 . Density（g/mL,25℃）0973 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,5mmHg）101-102 ', '7 . Refractive index(n20/D)1557 ', '8 . Flash point（ºC）110 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mPa,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:
|
1.56mmHg at 25°C
|
|
Exact_Mass:
|
113.08400
|
