Production of thymol from alkylation of m-cresol with isopropanol over ZSM-5 catalysts: Artificial Neural Network (ANN) modelling

Thymol is one of the most widely used chemicals in the cosmetic and health industries and a known antioxidant. There are different methods for the preparation of thymol. One of the efficient methods for the synthesis of thymol is the alkylation of m-cresol using isopropanol as the alkylating agent and ZSM-5 acid catalysts. Different parameters such as SiO2/Al2O3 ratio, temperature and Weight Hourly Space Velocity (WHSV) can affect the conversion and selectivity of m-cresol alkylation. The application of tools to predict the effect of each of the effective factors and, thus, the proposition of a strong model of reaction conditions will lead to maximum conversion and selectivity. A connectionist tool has been used to evaluate the conversion and selectivity in thymol synthesis. The model simultaneously correlates the thymol selectivity and m-cresol conversion to inde-pendent variables. An appropriate statistical analysis has been carried out in order to guarantee the general-ization and strength of the deterministic model. The developed network leads to coefficient of determination (R2) of 0.9890 and 0.9889 for the thymol selectivity and m-cresol conversion, respectively. Furthermore, the error analysis shows mean squared error (MSE) values of 2.2060 and 1.8126 for the thymol selectivity and m-cresol conversion, respectively.