화학공학소재연구정보센터
Journal of Chemical Thermodynamics, Vol.41, No.4, 499-505, 2009
Experimental and computational study on the molecular energetics of monobromoanisole isomers
The standard (p degrees = 0.1 MPa) molar enthalpies of formation in the liquid phase of three isomers of bromoanisole were derived from the standard molar energies of combustion, in oxygen, which yields CO2(g) and HBr center dot 600H(2)O(l), at T = 298.15 K, measured by rotating bomb combustion calorimetry. The determination of the standard molar enthalpies of vaporization of these compounds, at T = 298.15 K, was done by Calvet microcalorimetry using the high-temperature vacuum sublimation technique. Combining the former sets of experimental results, the standard molar enthalpies of formation, in the gas-phase, were derived. The gas-phase enthalpies of formation were also estimated by means of the empirical scheme developed by Cox and by density functional theory calculations performed at the B3LYP/6-31 +G(d) level of theory. [GRAPHICS] (C) 2008 Elsevier Ltd. All rights reserved.