화학공학소재연구정보센터
Journal of Chemical Thermodynamics, Vol.74, 22-31, 2014
Standard molar enthalpy of formation of methoxyacetophenone isomers
Values of the standard (p degrees = 0.1 MPa) molar enthalpy of formation of 2'-, 3'- and 4'-methoxyacetophenones were derived from their standard molar energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The Calvet high temperature vacuum sublimation technique was used to measure the enthalpies of sublimation/vaporization of the compounds studied. The standard molar enthalpies of formation of the three compounds, in the gaseous phase, at T = 298.15 K, have been derived from the corresponding standard molar enthalpies of formation in the condensed phase and the standard molar enthalpies for the phase transition. The results obtained are -(232.0 +/- 2.5), -(237.7 +/- 2.7) and -(241.1 +/- 2.1) kJ . mol(-1) for 2'-, 3'- and 4'-methoxyacetophenone, respectively. Standard molar enthalpies of formation were also estimated from different methodologies: the Cox scheme as well as two different computational approaches using density functional theory-based B3LYP and the multilevel G3 methodologies. (C) 2014 Elsevier Ltd. All rights reserved.