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Activity coefficients for liquid organic reactions : towards a better understanding of true kinetics with the synthesis of jasmin aldehyde as showcase

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Abstract
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.
Keywords
modelling, liquid reactions, activity coefficients, parameter estimation, UNIFAC GROUP-CONTRIBUTION, ALDOL CONDENSATION, IONIC LIQUIDS, BENZALDEHYDE, ESTERIFICATION, ACID, TRANSESTERIFICATION, JASMINALDEHYDE, EQUILIBRIA, CATALYSTS

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MLA
Heynderickx, Philippe. “Activity Coefficients for Liquid Organic Reactions : Towards a Better Understanding of True Kinetics with the Synthesis of Jasmin Aldehyde as Showcase.” INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, vol. 20, no. 15, 2019.
APA
Heynderickx, P. (2019). Activity coefficients for liquid organic reactions : towards a better understanding of true kinetics with the synthesis of jasmin aldehyde as showcase. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20(15).
Chicago author-date
Heynderickx, Philippe. 2019. “Activity Coefficients for Liquid Organic Reactions : Towards a Better Understanding of True Kinetics with the Synthesis of Jasmin Aldehyde as Showcase.” INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 20 (15).
Chicago author-date (all authors)
Heynderickx, Philippe. 2019. “Activity Coefficients for Liquid Organic Reactions : Towards a Better Understanding of True Kinetics with the Synthesis of Jasmin Aldehyde as Showcase.” INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 20 (15).
Vancouver
1.
Heynderickx P. Activity coefficients for liquid organic reactions : towards a better understanding of true kinetics with the synthesis of jasmin aldehyde as showcase. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2019;20(15).
IEEE
[1]
P. Heynderickx, “Activity coefficients for liquid organic reactions : towards a better understanding of true kinetics with the synthesis of jasmin aldehyde as showcase,” INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, vol. 20, no. 15, 2019.
@article{8630287,
  abstract     = {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.},
  articleno    = {3819},
  author       = {Heynderickx, Philippe},
  issn         = {1661-6596},
  journal      = {INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES},
  keywords     = {modelling,liquid reactions,activity coefficients,parameter estimation,UNIFAC GROUP-CONTRIBUTION,ALDOL CONDENSATION,IONIC LIQUIDS,BENZALDEHYDE,ESTERIFICATION,ACID,TRANSESTERIFICATION,JASMINALDEHYDE,EQUILIBRIA,CATALYSTS},
  language     = {eng},
  number       = {15},
  pages        = {18},
  title        = {Activity coefficients for liquid organic reactions : towards a better understanding of true kinetics with the synthesis of jasmin aldehyde as showcase},
  url          = {http://dx.doi.org/10.3390/ijms20153819},
  volume       = {20},
  year         = {2019},
}

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