Kinetics of neopentyl glycol esterification with different carboxylic acids

Kari Vahteristo (Corresponding Author), Sylvie Maury, Arto Laari, Antti Solonen, Heikki Haario, Salme Koskimies

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)

Abstract

The aim of this work was to study the reaction kinetics of neopentyl glycol esterification with different carboxylic acids (propionic acid, isobutyric acid and 2-ethylhexanoic acid). The experiments were carried out in a batch reactor as reactive distillation removing continuously one reaction product (water) by purging nitrogen through the reactor. Commercial heterogeneous gellular (Dowex 50WX2) and macroreticular (Amberlyst 15) type resins and homogeneous para-toluene sulfonic acid were compared as catalysts. The gellular type resin was dried before loading into the reactor. When performing esterification of neopentyl glycol with different acids the observed formation of monoester was clearly much faster than the consecutive esterification of monoester to diester. A disproportionation reaction was also found to take place. The reliability of the estimated Arrhenius parameters was analyzed using Bayesian inference and Markov chain Monte Carlo methods (MCMC). MCMC analysis was also used to study uncertainties in the model predictions and in some additional parameters, such as reaction rate constants calculated from the estimated parameters. This cannot be done by classical regression analysis.
Original languageEnglish
Pages (from-to)6237-6247
JournalIndustrial & Engineering Chemistry Research
Volume48
Issue number13
DOIs
Publication statusPublished - 2009
MoE publication typeA1 Journal article-refereed

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Glycols
Esterification
Carboxylic Acids
Carboxylic acids
Markov processes
Kinetics
Acids
Monte Carlo methods
Resins
Purging
Sulfonic Acids
Toluene
Batch reactors
Reaction products
Regression analysis
Reaction kinetics
Distillation
Propionic acid
Reaction rates
Rate constants

Cite this

Vahteristo, K., Maury, S., Laari, A., Solonen, A., Haario, H., & Koskimies, S. (2009). Kinetics of neopentyl glycol esterification with different carboxylic acids. Industrial & Engineering Chemistry Research, 48(13), 6237-6247. https://doi.org/10.1021/ie801920m
Vahteristo, Kari ; Maury, Sylvie ; Laari, Arto ; Solonen, Antti ; Haario, Heikki ; Koskimies, Salme. / Kinetics of neopentyl glycol esterification with different carboxylic acids. In: Industrial & Engineering Chemistry Research. 2009 ; Vol. 48, No. 13. pp. 6237-6247.
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Vahteristo, K, Maury, S, Laari, A, Solonen, A, Haario, H & Koskimies, S 2009, 'Kinetics of neopentyl glycol esterification with different carboxylic acids', Industrial & Engineering Chemistry Research, vol. 48, no. 13, pp. 6237-6247. https://doi.org/10.1021/ie801920m

Kinetics of neopentyl glycol esterification with different carboxylic acids. / Vahteristo, Kari (Corresponding Author); Maury, Sylvie; Laari, Arto; Solonen, Antti; Haario, Heikki; Koskimies, Salme.

In: Industrial & Engineering Chemistry Research, Vol. 48, No. 13, 2009, p. 6237-6247.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Koskimies, Salme

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AB - The aim of this work was to study the reaction kinetics of neopentyl glycol esterification with different carboxylic acids (propionic acid, isobutyric acid and 2-ethylhexanoic acid). The experiments were carried out in a batch reactor as reactive distillation removing continuously one reaction product (water) by purging nitrogen through the reactor. Commercial heterogeneous gellular (Dowex 50WX2) and macroreticular (Amberlyst 15) type resins and homogeneous para-toluene sulfonic acid were compared as catalysts. The gellular type resin was dried before loading into the reactor. When performing esterification of neopentyl glycol with different acids the observed formation of monoester was clearly much faster than the consecutive esterification of monoester to diester. A disproportionation reaction was also found to take place. The reliability of the estimated Arrhenius parameters was analyzed using Bayesian inference and Markov chain Monte Carlo methods (MCMC). MCMC analysis was also used to study uncertainties in the model predictions and in some additional parameters, such as reaction rate constants calculated from the estimated parameters. This cannot be done by classical regression analysis.

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