This study investigates the valeric acid esterification with n-butyl alcohol. This reaction was conducted in an isothermal batch reactor over an anion acid catalyst resin, Amberlite IR-120. The ramifications of the variation in operating environment on the formation of butyl valerate have been assessed. The conversion of valeric acid ranges from 57.1% (at 70 °C) to 71.2% (at 100 °C) while increasing reaction temperature, from 67.5% to 87.62% with the change in the molar ratio from 1:1 to 1:5 by keeping other parameters constant. When the catalyst concentration was increased from (1–5%) (w/w) by maintaining the operating temperature at 80 °C and reactant molar ratio at 1:3 the conversion of valeric acid increased from 82.61% to 84.24%. Reaction kinetics for the complex heterogeneous systems were interpreted through adaptations of the Langmuir-Hinshelwood and Eley-Rideal mechanisms. The kinetic parameters, namely forward rate and backward rate constant for adsorption, desorption and equilibrium constant, have been calculated. An Artificial Neural Network (ANN) has been applied to predict and optimize the esterification process. This study encompasses all the aspects of the esterification reaction, including experimental design, kinetics and optimization of the process. It offers insights into reaction behavior and provides optimal conditions that ensure scalability and readiness for extensive large-scale operations.