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Exact_Mass:
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186.035065
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MF:
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C8H10O3S
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LogP:
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1.46
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Density:
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1.3±0.1 g/cm3
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More_Info:
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['1 . Appearance Colourless or 浅Yellow 针状结晶 ', '2 . Density（g/mL,25℃）1229 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,266kPa）Unknow ', '7 . Refractive indexn20/D 1533(lit) ', '8 . Flash point（ºC）113 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,20 ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（MPa）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 Soluble in Water Ethanol and 苯']
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Molecular_Structure:
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['1. Molar refractive index 4635 ', '2. Molar volume 1450 ', '3. Parachor （902K）3786 ', '4. Surface tension 464 ', '5. Dielectric constant N/A ', '6. Polarizability 1837 ', '7. Single isotope mass 186035064 Da ', '8. Nominal mass 186 Da ', '9. Average mass 1862282 Da']
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PSA:
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62.75000
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Computational_Chemistry:
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['1. XlogP 15 ', '2. Hydrogen Bond Donor Count 1 ', '3. Hydrogen Bond Acceptor Count 3 ', '4. Rotatable Bond Count 2 ', '5. Isotope Atom Count N/A ', '6. TPSA 628 ', '7. Heavy Atom Count 12 ', '8. Topological Polar Surface Area 0 ', '9. Complexity 219 ', '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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FW:
|
186.228
|
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Flash_Point:
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>230 °F
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Refractive_Index:
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1.552
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