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Thermochemistry of chromone- and coumarin-3-carboxylic acid

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Abstract

The standard (pº = 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.

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Acknowledgements

Thanks are due to Fundação para a Ciência e a Tecnologia, F.C.T., Lisbon, Portugal, and to FEDER for financial support to Centro de Investigação em Química of the University of Porto (CIQ-UP). Clara C. S. Sousa thanks the F.C.T. for the award of her doctoral scholarship (BD/19650/2004).

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Authors and Affiliations

  1. Centro de Investigação em Química, Departamento de Química, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, 4169-007, Porto, Portugal

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

  2. Instituto de Ciências Biomédicas Abel Salazar, ICBAS, Universidade do Porto, 4099-003, Porto, Portugal

    Victor M. F. Morais

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  1. M. Agostinha R. Matos
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Matos, M.A.R., Sousa, C.C.S. & Morais, V.M.F. Thermochemistry of chromone- and coumarin-3-carboxylic acid. J Therm Anal Calorim 100, 519–526 (2010). https://doi.org/10.1007/s10973-009-0655-6

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