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MF:
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C4H5NO3
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Density:
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1.5±0.1 g/cm3
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Computational_Chemistry:
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['1. XlogP :-11 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :3 ', '6. TPSA 664 ', '7. Heavy Atom Count :8 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :142 ', '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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More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）990-1020 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,18mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºF）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（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 Unknow']
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Exact_Mass:
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115.026939
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Vapor_Pressure:
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0.0±2.7 mmHg at 25°C
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Flash_Point:
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249.8±26.8 °C
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PSA:
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66.40000
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Molecular_Structure:
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['1 . Molar refractive index 2342 ', '2 . Molar volume 757 ', '3 . Parachor （902K）2141 ', '4 . Surface tension 638 ', '5 . Polarizability 928 ', '6 . Dielectric constant 未确定']
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LogP:
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-2.48
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Bolling_Point:
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489.4±38.0 °C at 760 mmHg
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FW:
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115.087
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Refractive_Index:
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1.531
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Melting_Point:
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99-102ºC(lit.)
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