Comprehensive compilation on esterification reactions and predicting reaction kinetics and equilibrium using PC-SAFT

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dc.contributor.authorJovein, Iman Bahrabadi
dc.contributor.authorBaco, Sindi
dc.contributor.authorSadowski, Gabriele
dc.contributor.authorDoghieri, Ferruccio
dc.contributor.authorBaschetti, Marco Giacinti
dc.contributor.authorYu, Gangqiang
dc.contributor.authorLeveneur, Sébastien
dc.contributor.authorLegros, Julien
dc.contributor.authorHeld, Christoph
dc.date.accessioned2025-06-23T10:34:22Z
dc.date.available2025-06-23T10:34:22Z
dc.date.issued2025-04-02
dc.description.abstractKnowledge of the equilibrium and kinetics of reactions is critical for optimizing industrial chemical processes. In this study, the equilibrium and kinetics of esterification reactions were systematically investigated for a series of carboxylic acids (acetic acid, propionic acid, formic acid, and levulinic acid) and alcohols (methanol, ethanol, n-propanol, and n-butanol), giving a total set of 16 esterification reactions at different temperatures. First, formation properties of reactants and products were utilized to calculate the reaction equilibrium constants Keq of these reactions. These were compared with Keq values obtained by one equilibrium experiment coupled to PC-SAFT predictions. The comparison yielded outstanding agreement between PC-SAFT-assisted Keq values and the formation-property-derived Keq values. The Keq values were then used in activity-based kinetic expressions, and the predicted reaction kinetics were validated against experimental data to demonstrate the model’s accuracy. The deviations between PC-SAFT and experimental data were AAD% (Keq) = 1.66% for the reaction equilibrium and AAD% (r) = 13.8% for the kinetic curves. The Arrhenius equation and van ’t Hoff equation were applied to depict the temperature dependence of reaction rate constants and of Keq for each esterification reaction in a range of 303.15–423.15 K. Thus, activity-based thermodynamic standard properties are provided in this work, guiding the optimization of esterification reactions in a broad range of conditions.en
dc.identifier.urihttp://hdl.handle.net/2003/43770
dc.identifier.urihttp://dx.doi.org/10.17877/DE290R-25544
dc.language.isoen
dc.relation.ispartofseriesACS engineering Au; 5(3)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectthermodynamicsen
dc.subjectactivity-based modelen
dc.subjectn-alcoholsen
dc.subjectcarboxylic acidsen
dc.subjectGibbs free energy of formationen
dc.subject.ddc660
dc.titleComprehensive compilation on esterification reactions and predicting reaction kinetics and equilibrium using PC-SAFTen
dc.typeText
dc.type.publicationtypeArticle
dcterms.accessRightsopen access
eldorado.secondarypublicationtrue
eldorado.secondarypublication.primarycitationACS Eng. Au 2025, 5, 3, 234–246
eldorado.secondarypublication.primaryidentifierhttps://doi.org/10.1021/acsengineeringau.5c00002

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