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PSA:
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98.42000
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Molecular_Structure:
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['1. Molar refractive index 6438 ', '2. Molar volume 2074 ', '3. Parachor （902K）5453 ', '4. Surface tension 477 ', '5. Dielectric constant N/A ', '6. Polarizability 2552 ', '7. Single isotope mass 267074287 Da ', '8. Nominal mass 267 Da ', '9. Average mass 2672347 Da']
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MF:
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C12H13NO6
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LogP:
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1.62270
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Computational_Chemistry:
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['1. XlogP :2 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :6 ', '4. Rotatable Bond Count :6 ', '5. Isotope Atom Count :N/A ', '6. TPSA 984 ', '7. Heavy Atom Count :19 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :327 ', '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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More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL,25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）84-85 ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，50mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（°F）Unknow ', '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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Exact_Mass:
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267.07400
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FW:
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267.23500
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Melting_Point:
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84-85ºC(lit.)
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