Comprehensive thermophysical and thermochemical studies of vanillyl alcohol

Vera L S Freitas, Ana C M O Lima, Erlin Sapei, Maria D M C Ribeiro da Silva*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)

Abstract

In this work, energetic and structural studies concerning vanillyl alcohol, based both on experimental and computational studies, were developed. The massic energy of combustion and the vapour pressures at different temperatures were measured by static bomb combustion calorimetry and Knudsen mass-loss effusion techniques, respectively. The computational studies were performed using the G3(MP2)//B3LYP method. The combination of experimental and computational data enabled the determination of the enthalpies, entropies and Gibbs energies of sublimation and formation of this compound both in the crystal and gas phase. The intramolecular hydrogen bond energy present in vanillyl alcohol was evaluated, together with the O–H homolytic bond dissociation enthalpy. The new data are very useful for process design and development in the biorefinery.

Original languageEnglish
Pages (from-to)287-292
Number of pages6
JournalJournal of Chemical Thermodynamics
Volume102
DOIs
Publication statusPublished - 1 Nov 2016
MoE publication typeA1 Journal article-refereed

Keywords

  • 4-(Hydroxymethyl)-2-methoxyphenol
  • Conformers
  • Energy of combustion
  • Enthalpy of formation
  • Intramolecular hydrogen bond
  • Vapour pressure

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