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Molecular_Structure:
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['五分子性质数据 ', '1 . Molar refractive index 5906 ', '2 . Molar volume （m3/mol）1982 ', '3 . Parachor （902K）4965 ', '4 . Surface tension 393 ', '5 . Dielectric constant N/A ', '6 偶极距（10 -24cm 3）N/A ', '7 . Polarizability 2341']
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Flash_Point:
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320 °F
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Refractive_Index:
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1.507
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FW:
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226.26200
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Density:
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1.158 g/mL at 25ºC
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Bolling_Point:
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298-299ºC(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 :4 ', '4. Rotatable Bond Count :6 ', '5. Isotope Atom Count :N/A ', '6. TPSA 526 ', '7. Heavy Atom Count :16 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :223 ', '10. Isotope Atom Count :4 ', '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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LogP:
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2.04000
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Melting_Point:
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-3ºC(lit.)
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PSA:
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52.60000
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MF:
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C12H10D4O4
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More_Info:
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['1 . Appearance Liquid ', '2 . Density（g/mL 25ºC）1138 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºCAtmospheric pressure）-3 ', '5 . Boiling point（ºC）298-299 ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive index（n20/D）Unknow ', '8 . Flash point（ºC，）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）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 （25℃）Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility (mg/mL) Unknow']
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Exact_Mass:
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226.11400
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