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Molecular_Structure:
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['五分子性质数据 ', '1 . Molar refractive index 3575 ', '2 . Molar volume （m3/mol）1280 ', '3 . Parachor （902K）3192 ', '4 . Surface tension 386 ', '5 . Dielectric constant N/A ', '6 偶极距（10 -24cm 3）N/A ', '7 . Polarizability 1417']
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LogP:
|
0.46290
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Flash_Point:
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77.5ºC
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Refractive_Index:
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n20/D 1.455
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FW:
|
144.16800
|
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Density:
|
1.102 g/mL at 20ºC(lit.)
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Bolling_Point:
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200.1ºC at 760 mmHg
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Computational_Chemistry:
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['1 . XlogP 04 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 2 ', '5 . Isotope Atom Count ', '6 . TPSA 465 ', '7 . Heavy Atom Count 10 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 133 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 2 ', '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:
|
46.53000
|
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MF:
|
C7H12O3
|
|
More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL,25ºC）1102 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，12mmHg）Unknow ', '7 . Refractive indexn 20/D 1455 ', '8 . Flash point（°C）Unknow ', '9 . Specific rotation（ºF）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,110ºC）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:
|
0.0822mmHg at 25°C
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|
Exact_Mass:
|
144.07900
|
