More_Info:
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['1 . Appearance White 结晶or 颗粒状粉末 ', '2 . Density(g/mL ,25/4℃)不确定 ', '3 . Relative vapor density(g/mL,Atmosphere =1)不确定 ', '4 . Melting point(ºC)不确定 ', '5 . Boiling point(ºC,Atmospheric pressure)不确定 ', '6 . Boiling point(ºC,20mmHg)不确定 ', '7 . Refractive index不确定 ', '8 . Flash point(ºF)不确定 ', '9 . Specific rotation(º)不确定 ', '10 . Spontaneous ignition point or ignition temperature(ºC)不确定 ', '11 . Vapor pressure(kPa,25ºC)不确定 ', '12 . Saturated vapor pressure(kPa,60ºC)不确定 ', '13 . Combustion heat(KJ/mol)不确定 ', '14 . Critical temperature(ºC)不确定 ', '15 . Critical pressure(KPa)不确定 ', '16 . Oil-water(Octanol /Water )Logarithmic Value of Distribution Coefficient 不确定 ', '17 . Upper limit of explosion(%,V/V)不确定 ', '18 . Lower limit of explosion(%,V/V)不确定 ', '19 . Solubility 易Soluble in Water ,Insoluble in Ethanol ,氯仿and Ethyl ether ']
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Molecular_Structure:
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['1. Molar refractive index N/A ', '2. Molar volume N/A ', '3. Parachor (902K)N/A ', '4. Surface tension N/A ', '5. Dielectric constant N/A ', '6. Polarizability N/A ', '7. Single isotope mass 454030101Da ', '8. Nominal mass 454Da ', '9. Average mass 4557037Da']
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Computational_Chemistry:
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['1 . Hydrogen Bond Donor Count 10 ', '2 . Hydrogen Bond Acceptor Count 14 ', '3 . Rotatable Bond Count 8 ', '4 . TPSA 283 ', '5 . Heavy Atom Count 27 ', '6 . Topological Polar Surface Area 0 ', '7 . Complexity 385 ', '8 . Isotope Atom Count 0 ', '9 . Defined Atom Stereocenter Count 8 ', '10 . Undefined Atom Stereocenter Count 0 ', '11 . Defined Bond Stereocenter Count 0 ', '12 . Undefined Bond Stereocenter Count 0 ', '13 . Covalently-Bonded Unit Count 3']
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