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MF:
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C5H8O2
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Density:
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1.3±0.1 g/cm3
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Computational_Chemistry:
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['1. XlogP :-05 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :N/A ', '6. TPSA 405 ', '7. Heavy Atom Count :7 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :781 ', '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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More_Info:
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['1 . Appearance 无可用 ', '2 . Density（g/mL,25/4℃）无可用 ', '3 . Relative vapor density（g/mL,Atmosphere =1）无可用 ', '4 . Melting point（ºC）56-59 ', '5 . Boiling point（ºC,Atmospheric pressure）无可用 ', '6 . Boiling point（ºC,52kPa）无可用 ', '7 . Refractive index无可用 ', '8 . Flash point（ºC）无可用 ', '9 . Specific rotation（º）无可用 ', '10 . Spontaneous ignition point or ignition temperature（ºC）无可用 ', '11 . Vapor pressure（kPa,25ºC）无可用 ', '12 . Saturated vapor pressure（kPa,60ºC）无可用 ', '13 . Combustion heat（KJ/mol）无可用 ', '14 . Critical temperature（ºC）无可用 ', '15 . Critical pressure（KPa）无可用 ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 无可用 ', '17 . Upper limit of explosion（%,V/V）无可用 ', '18 . Lower limit of explosion（%,V/V）无可用 ', '19 . Solubility 无可用']
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Exact_Mass:
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100.052429
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Vapor_Pressure:
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0.0±1.0 mmHg at 25°C
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Flash_Point:
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113.7±21.9 °C
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PSA:
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40.46000
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Molecular_Structure:
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['1 . Molar refractive index 2584 ', '2 . Molar volume （m3/mol）759 ', '3 . Parachor （902K）2050 ', '4 . Surface tension 530 ', '5 . Dielectric constant ', '6 偶极距（10 -24cm 3） ', '7 . Polarizability 1024']
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LogP:
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-1.08
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Bolling_Point:
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229.2±40.0 °C at 760 mmHg
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FW:
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100.116
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Refractive_Index:
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1.596
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Melting_Point:
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56-59ºC
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