Experimental and computational thermochemical study of the dichloronitrobenzene isomers

Abstract: The standard (p°=0.1MPa) molar enthalpies of formation of 2,4-, 2,5-, 3,4- and 3,5-dichloronitrobenzene isomers, in the crystalline state, at T =298.15K, were derived from the standard (p°=0.1MPa) massic energies of combustion, in oxygen, at T =298.15K, measured by rotating bomb combustion calorimetry. The standard molar enthalpies of sublimation of the four isomers, at T =298.15K, were obtained by high-temperature Calvet microcalorimetry. From the determined experimental results, the values of the gaseous standard (p°=0.1MPa) molar enthalpies of formation were derived. The gas-phase enthalpies of formation of all the six chloronitrobenzene isomers were also estimated by the Cox scheme and by computational thermochemistry methods and compared with the available experimental values. [Copyright &y& Elsevier]