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Some physical\u2013chemical data (Tc, Pc, vc, Zc, \u03c9, Tb, Tfus) and thermodynamic (S\u00b0298.15, Cp,298.15\u00b0, Cv,298.15\u00b0, \u0394Hf,298.15\u00b0, \u0394Gf,298.15\u00b0, \u0394Hvb\u00b0, \u0394Hfus, CpL) properties obtained by different GCMs are reported for several monoterpenes and monoterpenoids, which significantly contribute to the knowledge of the properties of these compounds. Density functional theory (DFT), PBE-D3\/6-311G\u00ad(d,p), was employed for determining the Gibbs free energy and the heat of reaction associated with the transformation of monoterpene epoxides into aldehydes, ketones, and related oxygenated compounds in the presence of different solvents and at several temperatures. The calculations were compared with available data reported and the experimental results of the catalytic reactions. The transformation of \u03b1- and \u03b2-pinene epoxides into aldehydes appears to be more spontaneous and favorable than their transformations into alcohols in a wide range of temperatures. These results are in agreement with the experiments over Fe\/MCM-41 and Cu\/MCM-41, where \u03b1-pinene epoxide isomerization yields campholenic aldehyde (50\u201380% selectivity) as the main product. The 1.7Fe\/MCM-41 material was more active in all solvents than 1.3Cu\/MCM-41 for both \u03b1- and \u03b2-pinene epoxide isomerization. However, perillyl alcohol (20\u201370% selectivity) was the most favored for the isomerization reaction, except when ethyl acetate was the solvent. Enthalpy and Gibbs free energy of the studied reactions estimated by both GCMs and DFT calculations did not show large differences for most of the reactions at evaluated temperatures.<\/jats:p>","DOI":"10.1021\/acsomega.1c03049","type":"journal-article","created":{"date-parts":[[2021,12,9]],"date-time":"2021-12-09T09:59:37Z","timestamp":1639043977000},"page":"34206-34218","source":"Crossref","is-referenced-by-count":10,"title":["Thermodynamics of the Isomerization of Monoterpene\nEpoxides"],"prefix":"10.1021","volume":"6","author":[{"given":"Julia\u0301n\nE.","family":"Sa\u0301nchez-Velandia","sequence":"first","affiliation":[{"name":"Universidad de Antioquia UdeA , , Calle 70 No. 52\u221221 , ,","place":["Medelli\u0301n, Colombia, 1226"]},{"name":"Pontificia Universidad Javeriana , , ,","place":["Bogota\u0301, Colombia, 11001000"]},{"name":"Universidad Industrial de Santander , , ,","place":["Bucaramanga, Colombia, 680002"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jaime-Andre\u0301s","family":"Becerra","sequence":"additional","affiliation":[{"name":"Universidad de Antioquia UdeA , , Calle 70 No. 52\u221221 , ,","place":["Medelli\u0301n, Colombia, 1226"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sol M.","family":"Meji\u0301a","sequence":"additional","affiliation":[{"name":"Pontificia Universidad Javeriana , , ,","place":["Bogota\u0301, Colombia, 11001000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3770-3223","authenticated-orcid":true,"given":"Ai\u0301da L.","family":"Villa","sequence":"additional","affiliation":[{"name":"Universidad de Antioquia UdeA , , Calle 70 No. 52\u221221 , ,","place":["Medelli\u0301n, Colombia, 1226"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5931-4712","authenticated-orcid":true,"given":"Fernando","family":"Marti\u0301nez O","sequence":"additional","affiliation":[{"name":"Universidad Industrial de Santander , , ,","place":["Bucaramanga, Colombia, 680002"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,12,9]]},"reference":[{"key":"2026081710231532200_cit1","volume-title":"Common Fragrance\nand Flavor Materials","author":"Breitmaier","year":"1997"},{"key":"2026081710231532200_cit2","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1016\/B978-0-12-802005-0.00018-5","article-title":"Fragrance","volume-title":"Cosmetic Science and Technology: Theoretical Principles\nand Applications","author":"Herman","year":"2017"},{"key":"2026081710231532200_cit3","doi-asserted-by":"crossref","DOI":"10.1021\/bk-2005-0908","volume-title":"Natural Flavors and Fragrances:\nChemistry, Production, and Application","author":"Frey","year":"2005"},{"key":"2026081710231532200_cit4","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1016\/j.cbpa.2016.06.002","article-title":"Towards Synthesis\nof Monoterpenes and Derivatives Using\nSynthetic Biology","author":"Zebec","year":"2016","journal-title":"Curr. 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