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Thermochimica ActaVolume 604, 20 March 2015, Pages 140-144

Use of quantitative structure-property relationships to study the solvation process of 18-crown-6(Article)

  • aInstituto Superior de Educação e Ciências (ISEC), Alameda das Linhas de Torres 179, Lisboa, 1750-142, Portugal
  • bCentro de Química e Bioquímica (CQB), Departamento de Química e Bioquímica, Universidade de Lisboa, Ed. C8, Campo Grande, Lisboa, 1749-016, Portugal
  • cÁrea Departamental de Engenharia Química, Instituto Superior de Engenharia de Lisboa (ISEL), Instituto Politécnico de Lisboa, Rua Conselheiro Emídio Navarro 1, Lisboa, 1959-007, Portugal

Abstract

Solution enthalpies of 18-crown-6 have been obtained for a set of 14 protic and aprotic solvents at 298.15 K. The complementary use of Solomonov's methodology and a QSPR-based approach allowed the identification of the most significant solvent descriptors that model the interaction enthalpy contribution of the solution process (ΔintHA/S). Results were compared with data previously obtained for 1,4-dioxane. Although the interaction enthalpies of 18-crown-6 correlate well with those of 1,4-dioxane, the magnitude of the most relevant parameters, π∗ and β, is almost three times higher for 18-crown-6. This is rationalized in terms of the impact of the solute's volume in the solution processes of both compounds. © 2015 Elsevier B.V. All rights reserved.

Author keywords

18-crown-6Cavity termInteraction enthalpyKamlet-Taft parametersQSPRSolution enthalpy

Indexed keywords

Engineering controlled terms:Enthalpy
Engineering uncontrolled terms18-crown-6Cavity termInteraction enthalpiesKamlet-Taft parametersQSPRSolution enthalpy
Engineering main heading:Crown ethers

Funding details

Funding sponsor Funding number Acronym
Fundação para a Ciência e a Tecnologia
See opportunities by FCT		PEst-OE/QUI/UI0612/2013FCT

  • 1

    Financial support from Fundação para a Ciência e a Tecnologia (FCT) Portugal , under project PEst-OE/QUI/UI0612/2013, is greatly appreciated. Authors also wish to thank the reviewers for their pertinent comments and suggestions. Appendix A

  • ISSN: 00406031
  • CODEN: THACA
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1016/j.tca.2015.02.005
  • Document Type: Article
  • Publisher: Elsevier

  Nunes, N.; Área Departamental de Engenharia Química, Instituto Superior de Engenharia de Lisboa (ISEL), Instituto Politécnico de Lisboa, Rua Conselheiro Emídio Navarro 1, Lisboa, Portugal
© Copyright 2015 Elsevier B.V., All rights reserved.

Cited by 6 documents

Herrera-Castro, F. , Torres, L.A.
Understanding the solvation process and solute-solvent interactions of imidazole compounds in three different solvents through solution calorimetry and 1 H NMR
(2019) Journal of Molecular Liquids
Nunes, R. , Nunes, N. , Elvas-Leitão, R.
Using solvatochromic probes to investigate intermolecular interactions in 1,4-dioxane/methanol/acetonitrile solvent mixtures
(2018) Journal of Molecular Liquids
Sánchez-Bulás, T. , Cruz-Vásquez, O. , Hernández-Obregón, J.
Enthalpies of fusion, vaporisation and sublimation of crown ethers determined by thermogravimetry and differential scanning calorimetry
(2017) Thermochimica Acta
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