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Molecular_Structure:
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['五分子性质数据 ', '1 . Molar refractive index 4513 ', '2 . Molar volume （m3/mol）1619 ', '3 . Parachor （902K）3953 ', '4 . Surface tension 354 ', '5 . Dielectric constant N/A ', '6 偶极距（10 -24cm 3）N/A ', '7 . Polarizability 1789']
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Flash_Point:
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130.4ºC
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Refractive_Index:
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n20/D 1.46(lit.)
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FW:
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184.18900
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Density:
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1.14g/cm3
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Bolling_Point:
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84ºC0.1 mm Hg(lit.)
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Computational_Chemistry:
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['1. XlogP :16 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :4 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :2 ', '6. TPSA 526 ', '7. Heavy Atom Count :13 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :254 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :1 ', '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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0.66720
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Melting_Point:
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7-8ºC(lit.)
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PSA:
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52.60000
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MF:
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C9H12O4
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More_Info:
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['1 . Appearance Liquid ', '2 . Density（g/mL,25ºC）1125 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）7-8 ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，01mmHg）84 ', '7 . Refractive indexn 20/D 146(lit) ', '8 . Flash point（°C）113 ', '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:
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0.000648mmHg at 25°C
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Exact_Mass:
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184.07400
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