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Molecular_Structure:
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['1. Molar refractive index 4377 ', '2. Molar volume 158 ', '3. Parachor （902K）3819 ', '4. Surface tension 341 ', '5. Dielectric constant N/A ', '6. Polarizability 1735 ', '7. Single isotope mass 168078644 Da ', '8. Nominal mass 168 Da ', '9. Average mass 1681898 Da']
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LogP:
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1.77530
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Flash_Point:
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196 °F
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Refractive_Index:
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n20/D 1.459(lit.)
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FW:
|
168.19000
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Density:
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1.054 g/mL at 25 °C(lit.)
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Bolling_Point:
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212 °C(lit.)
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Computational_Chemistry:
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['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :5 ', '5. Isotope Atom Count :N/A ', '6. TPSA 394 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :145 ', '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:
|
39.44000
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MF:
|
C9H12O3
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|
More_Info:
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['1 . Appearance Colourless Liquid 在Atmosphere 中转Yellow 呈春黄菊香气似Water 果香味。 ', '2 . Density（g/mL,25℃）1054 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）245 ', '5 . Boiling point（ºC,Atmospheric pressure）212 ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive index1459 ', '8 . Flash point（ºC）91 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）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 。']
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Vapor_Pressure:
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0.148mmHg at 25°C
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Exact_Mass:
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168.07900
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