Add time:08/03/2019         Source:sciencedirect.com

An energetic study of 5-fluoro-2-methylbenzoxazole (FMBO) and of 5-fluoro-2-methylbenzothiazole (FMBT), in condensed and gaseous states, has been performed using calorimetric techniques and computational calculations. The standard (p∘=0.1MPa) molar enthalpies of formation of FMBO and FMBT, in the liquid phase, at T = 298.15 K, were derived from the corresponding standard molar energies of combustion, measured by rotating-bomb combustion calorimetry. At T = 298.15 K, the standard (p∘=0.1MPa) molar enthalpy of vaporization, for each compound, was determined, by a direct method, using the vacuum drop microcalorimetric technique. For each compound, from this last value and from the enthalpy of formation of the liquid compounds, the corresponding standard (p∘=0.1MPa) enthalpy of formation in the gaseous phase has been calculated. Additionally, the gas-phase standard molar enthalpies of formation of these two compounds were estimated computationally at the G3(MP2)//B3LYP level of theory, as well as their gas-phase basicities and proton affinities.

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