Experimental and computational thermochemical study of the dichloronitrobenzene isomers

The standard (p degrees = 0.1 MPa) molar enthalpies of formation of 2,4-, 2.5-,3,4- and 3,5-dichloronitrobenzene isomers, in the crystalline state, at T = 298.15 K, were derived from the standard (p degrees = 0.1 MPa) massic energies of combustion, in oxygen, at T = 298.15 K, measured by rotating bomb combustion calorimetry. The standard molar enthalpies of sublimation of the four isomers, at T = 298.15 K, were obtained by high-temperature Calvet microcalorimetry. [GRAPHICS] From the determined experimental results, the values of the gaseous standard (p degrees = 0.1 MPa) 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. (C) 2009 Elsevier Ltd. All rights reserved.