Esterification of acetic acid with butanol: kinetic study and fuzzy modelling using electrochemical parameters

Ashutosh K. Pathak; Madhusree Kundu

doi:10.1515/ijcre-2025-0005

Article

Esterification of acetic acid with butanol: kinetic study and fuzzy modelling using electrochemical parameters

Ashutosh K. Pathak and Madhusree Kundu

Published/Copyright: April 25, 2025

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From the journal International Journal of Chemical Reactor Engineering Volume 23 Issue 3

Abstract

This study explores the esterification of acetic acid with n-butanol using methanesulfonic acid (MSA) as a homogenous catalyst. The experiments were conducted in a batch reactor, kinetic study has been done using an ideal concentration-based model, and an activity-based model. The activity coefficients for species taking part in the reaction are estimated through the UNIFAC model. The effect of various operating variables including temperature (60–90 °C), reactant molar ratio of n-butanol to acetic acid (1–3), and catalyst loading of (0.5–1.5 wt%) on acetic acid conversion was investigated. Both the kinetic models are able to predict the conversion with high accuracy (R² = 0.99). The conversion of acetic acid has been mapped in terms of electrochemical parameters using electrochemical impedance spectroscopy (EIS). A constant phase element (CPE) coupled with diffusion model has been used for ascertaining the impedance parameters. The impedance parameters obtained on fitting the equivalent circuit have been used for developing a fuzzy inference system (FIS) based on Takagi and Sugeno’s approach. The developed FIS exhibits a higher degree of accuracy in predicting the acetic acid conversion/reaction yield. The results obtained through the developed FIS indicated its use as a soft sensor in esterification industries.

Keywords: butyl acetate; electrochemical impedance spectroscopy; electrochemistry; esterification; fuzzy inference system; kinetics

Corresponding author: Madhusree Kundu, Department of Chemical Engineering, National Institute of Technology Rourkela, Rourkela 769008, Odisha, India, E-mail: mkundu@nitrkl.ac.in

Funding source: DST-SERB

Acknowledgments

The authors would like to acknowledge NIT Rourkela and DST SERB, Power Grant funding to pursue this research.

Research ethics: Not applicable.
Informed consent: Not applicable.
Author contributions: Experimentation work was carried out by Mr. Ashutosh Kumar Pathak under the guidance and supervision of Prof. Madhusree Kundu. Conceptualization was done by Prof. Madhusree Kundu. The programming part along with preparation of the first draft has been done by Mr. Ashutosh Kumar Pathak. The corrections were made in the revised manuscript jointly.
Use of Large Language Models, AI and Machine Learning Tools: Fuzzy logic toolbox in MATLAB 2017 was used for developing fuzzy inference system as a part of this study.
Conflict of interest: The authors declare they have no conflict of interest.
Research funding: This research is funded by DST-SERB Power grant, Govt. of India.
Data availability: Simulation code and data are with corresponding author and are available on request.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/ijcre-2025-0005).

Received: 2025-01-09

Accepted: 2025-04-05

Published Online: 2025-04-25

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Keywords for this article

butyl acetate; electrochemical impedance spectroscopy; electrochemistry; esterification; fuzzy inference system; kinetics