A Method for Esterification Reaction Rate Prediction of Aliphatic Monocarboxylic Acids with Primary Alcohols in 1,4‐Dioxane Based on Two Parametrical Taft Equation
作者： Ján Vojtko , Peter Tomčík
DOI: 10.1002/KIN.20845
关键词: Computational chemistry 、 Solvent 、 Chemical equilibrium 、 1,4-Dioxane 、 Reaction rate constant 、 Taft equation 、 Ionic strength 、 Organic chemistry 、 Chemistry 、 Reaction rate 、 Rate equation
摘要: Esterification reaction rates of aliphatic monocarboxylic acids with primary alcohols in 1,4-dioxane as inert solvent were investigated. Acids esterified 1-propanol and acetic acid model reactants at a constant temperature 60°C, fixed ionic strength pH batch reactor volume. For evaluation rates, an exact kinetic equation for the equilibrium was applied. Under these conditions low reactants, concentrations rate depends only on structure and, therefore, can be predicted by correlation two Taft coefficients (inductive steric effects). From equations, it is possible to estimate esterification other acid-alcohol pairs. This methodology may also suitable systems measured under comparable experimental conditions.
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