화학공학소재연구정보센터
Journal of Chemical Thermodynamics, Vol.41, No.3, 361-366, 2009
Experimental and computational study on the molecular energetics of the three monofluoroanisole isomers
The standard (p degrees = 0.1 MPa) molar enthalpies of formation in the liquid phase of three isomers Of fluoroanisole were derived from the standard molar energies of combustion, in oxygen, to yield CO2(g) and HF . 10H(2)O(I), at T = 298.15 K. measured by rotating bomb combustion calorimetry. The standard molar enthalpies of vaporization Of these Compounds, also at T = 298.15 K, were determined using Calvet microcalorimetry. [GRAPHICS] The standard molar enthalpies of formation in the gaseous phase, at T= 298.15 K, were derived from the former two experimental quantities. These values are also compared with estimates based on two different methodologies: one using the empirical scheme developed by Cox and the other one based on high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional at the 6-311++G(d,p) basis set. The computed values and the estimated values using the Cox method compare well with the experimental results obtained in this work. (c) 2008 Elsevier Ltd. All rights reserved.