Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Standard molar enthalpy of formation of methoxyacetophenone isomers

Amaral, L. M. P. F.[Luisa M. P. F.], Morais, V. M. F.[Victor M. F.], Ribeiro da Silva, M. A. V.[Manuel A. V.]
J. Chem. Thermodyn. 2014, 74, 22-31
ABSTRACT
Values of the standard (po = 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.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 H2O water
3 O2 oxygen
4 C9H10O2 2'-methoxyacetophenone
5 C9H10O2 3'-methoxyacetophenone
6 C9H10O2 4'-methoxyacetophenone
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 4
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Static calorimetry
  • 1
  • POMD
  • 5
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Static calorimetry
  • 1
  • POMD
  • 6
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Static calorimetry
  • 1
  • RXND
  • 4
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1
  • RXND
  • 6
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1