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More_Info:
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['1 . Appearance Yellow or 灰White 结晶性粉末 ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）85-87 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,17mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）18 ', '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 Soluble in Water ']
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Vapor_Pressure:
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0.0±1.8 mmHg at 25°C
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PSA:
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86.99000
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Flash_Point:
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162.8±12.8 °C
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Refractive_Index:
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1.581
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Bolling_Point:
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364.3±11.0 °C at 760 mmHg
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FW:
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148.114
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Molecular_Structure:
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['1. Molar refractive index 2959 ', '2. Molar volume 888 ', '3. Parachor （902K）271 ', '4. Surface tension 867 ', '5. Dielectric constant N/A ', '6. Polarizability 1173 ', '7. Single isotope mass 148037173Da ', '8. Nominal mass 148Da ', '9. Average mass 148114Da']
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Computational_Chemistry:
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['1 . XlogP -14 ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 5 ', '4 . Rotatable Bond Count 1 ', '5 . Isotope Atom Count 6 ', '6 . TPSA 87 ', '7 . Heavy Atom Count 10 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 145 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 3 ', '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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LogP:
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-2.47
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Exact_Mass:
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148.037170
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Melting_Point:
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83-85ºC
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MF:
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C5H8O5
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Density:
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1.7±0.1 g/cm3
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