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Open AccessArticle

Activity Coefficients for Liquid Organic Reactions: Towards a Better Understanding of True Kinetics with the Synthesis of Jasmin Aldehyde as Showcase

1
Center for Environmental and Energy Research (CEER)—Engineering of Materials via Catalysis and Characterization, Ghent University Global Campus, 119 Songdomunhwa-Ro, Yeonsu-Gu, Incheon 406-840, Korea
2
Department of Green Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, 653 Coupure Links, B-9000 Ghent, Belgium
Int. J. Mol. Sci. 2019, 20(15), 3819; https://doi.org/10.3390/ijms20153819
Received: 30 June 2019 / Revised: 27 July 2019 / Accepted: 30 July 2019 / Published: 5 August 2019
(This article belongs to the Special Issue Solution Chemical Kinetics 2019)
The aldol condensation of benzaldehyde and heptanal is taken as an example of reversible liquid phase organic reactions to show that inclusion of activity coefficients reveal distinct differences in conversion and product distribution when different solvents methanol, ethanol, n-propanol, or n-butanol are used. The purpose of this work is to show a pronounced solvent effect for a given set of identical kinetic parameters, i.e., the same liquid phase kinetics can result in different conversion and yield values, depending on the choice of solvent. It was shown that subsequent parameter estimation without inclusion of the activity coefficients resulted in a pronounced deviation from the ‘true’ kinetics, up to a factor of 30. It is proposed that the usage of average activity coefficients gives already a significant improvement, resulting in acceptable parameter estimates. View Full-Text
Keywords: modelling; liquid reactions; activity coefficients; parameter estimation modelling; liquid reactions; activity coefficients; parameter estimation
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Heynderickx, P.M. Activity Coefficients for Liquid Organic Reactions: Towards a Better Understanding of True Kinetics with the Synthesis of Jasmin Aldehyde as Showcase. Int. J. Mol. Sci. 2019, 20, 3819.

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