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MF:
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C4H2D4O4
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Density:
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1.4±0.1 g/cm3
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Computational_Chemistry:
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['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :4 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :N/A ', '6. TPSA 746 ', '7. Heavy Atom Count :8 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :926 ', '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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More_Info:
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['1．. Appearance 不可用 ', '2．. Density（g/mL,25/4℃）不可用 ', '3．. Relative vapor density（g/mL,Atmosphere =1）不可用 ', '4．. Melting point（ºC）187-190 ', '5．. Boiling point（ºC,Atmospheric pressure）235 ', '6．. Boiling point（ºC,52kPa）不可用 ', '7．. Refractive index不可用 ', '8．. Flash point（ºC）不可用 ', '9．. Specific rotation（º）不可用 ', '10．. Spontaneous ignition point or ignition temperature（ºC）不可用 ', '11．. Vapor pressure（kPa,25ºC）不可用 ', '12．. Saturated vapor pressure（kPa,60ºC）不可用 ', '13．. Combustion heat（KJ/mol）不可用 ', '14．. Critical temperature（ºC）不可用 ', '15．. Critical pressure（KPa）不可用 ', '16．. Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 不可用 ', '17．. Upper limit of explosion（%,V/V）不可用 ', '18．. Lower limit of explosion（%,V/V）不可用 ', '19．. Solubility 不可用']
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Exact_Mass:
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122.051720
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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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110.9±16.3 °C
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PSA:
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74.60000
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Molecular_Structure:
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['1. Molar refractive index 237 ', '2. Molar volume 838 ', '3. Parachor （902K）2348 ', '4. Surface tension 616 ', '5. Dielectric constant N/A ', '6. Polarizability 939 ', '7. Single isotope mass 122051716 Da ', '8. Nominal mass 122 Da ', '9. Average mass 1221127 Da']
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LogP:
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-0.59
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Melting_Point:
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187-190ºC(lit.)
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Bolling_Point:
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236.1±13.0 °C at 760 mmHg
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FW:
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122.113
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Refractive_Index:
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1.478
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