Thermochemistry of chromone- and coumarin-3-carboxylic acid

M. Agostinha R. Matos, Clara C.S. Sousa, Victor M.F. Morais

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

The standard (p° = 0.1 MPa) molar enthalpies of formation in the condensed state of chromone-3-carboxylic acid and coumarin-3-carboxylic acid were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. The standard molar enthalpies of sublimation were obtained by Calvet microcalorimetry. From these values the standard molar enthalpies in the gaseous phase, at T = 298.15 K, were derived. Additionally estimates of the enthalpies of formation, of all the studied compounds in gas-phase, were performed using DFT and other more accurate correlated calculations (MCCM and G3MP2), together with appropriate isodesmic, homodesmic or atomization reactions. There is a reasonable agreement between computational and experimental results.

Original languageEnglish
Pages (from-to)519-526
Number of pages8
JournalJournal of Thermal Analysis and Calorimetry
Volume100
Issue number2
DOIs
Publication statusPublished - May 2010

Keywords

  • Calvet microcalorimetry
  • Combustion calorimetry
  • DFT and MCCM calculations
  • Enthalpy of formation
  • Thermochemistry

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