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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 :3 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :2 ', '6. TPSA 629 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :189 ', '10. Isotope Atom Count :0 ', '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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Flash_Point:
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129.4±12.6 °C
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More_Info:
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['1 . Appearance 纯品为淡Yellow 晶体or 针状晶体。 ', '2 . Density（g/mL,20℃）086 ', '3 . Relative vapor density（g/mL,Atmosphere =1）56 ', '4 . Melting point（ºC）75-78 ', '5 . Boiling point（ºC,Atmospheric pressure）202 ', '6 . Boiling point（ºC, 06mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）149 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）: Unknow ', '11 . Vapor pressure（mmHg, 20ºC） ', '12 . Saturated vapor pressure（kPa, ºC）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 易Soluble in 热 Ethanol Ethyl ether and 苯，Insoluble in Water 。']
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PSA:
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62.89000
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Vapor_Pressure:
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0.0±0.6 mmHg at 25°C
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Density:
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1.2±0.1 g/cm3
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Refractive_Index:
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1.558
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FW:
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165.146
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LogP:
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1.42
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Bolling_Point:
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275.4±13.0 °C at 760 mmHg
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Exact_Mass:
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165.042587
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MF:
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C8H7NO3
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Melting_Point:
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75-78 °C(lit.)
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Molecular_Structure:
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['1 . Molar refractive index 4282 ', '2 . Molar volume 1328 ', '3 . Parachor （902K）3479 ', '4 . Surface tension 471 ', '5 . Dielectric constant 230 ', '6 偶极距（10-24cm3） ', '7 . Polarizability 1697']
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