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Prediction of esterification rate constants for secondary alkan-2-ols based on one- and two-parameter Taft equations
Progress in Reaction Kinetics and Mechanism ( IF 2.1 ) Pub Date : 2020-01-01 , DOI: 10.1177/1468678319825731
Ján Vojtko 1 , Jaroslav Durdiak 1 , Zuzana Lukáčová-Chomisteková 1 , Peter Tomčík 1
Affiliation  

Equilibrium constants and reaction rate constants for the esterification of secondary alkan-2-ols with acetic acid were measured at 60°C in 1,4-dioxane. Taft coefficients, as single parameter (without inductive effects), and two-parameter correlation (including inductive and steric effects), of the measurements were used for the prediction of esterification rate constants for secondary alkan-2-ols with monocarboxylic acids. For this prediction, previously observed results of linear correlation of rate constants for the esterification of propan-1-ol with monocarboxylic acids measured under identical experimental conditions were applied. Two parameter Taft equations for the correlation of secondary alkan-2-ols and for monocarboxylic acids were combined, resulting in an overall correlation equation usable for the prediction of reaction rates for secondary alkan-2-ols with any monocarboxylic acid. This equation was experimentally verified for the esterification of three randomly chosen alkan-2-ols with three randomly chosen monocarboxylic acids.

中文翻译:

基于单参数和双参数 Taft 方程预测仲链烷-2-醇的酯化速率常数

在 60°C 下在 1,4-二恶烷中测量仲链烷-2-醇与乙酸酯化的平衡常数和反应速率常数。塔夫脱系数作为单个参数(无感应效应)和双参数相关性(包括感应和空间效应),用于预测具有一元羧酸的仲链烷-2-醇的酯化速率常数。对于该预测,应用先前观察到的在相同实验条件下测量的 1-丙醇与一元羧酸酯化的速率常数的线性相关性结果。将用于仲链烷-2-醇和一元羧酸的相关性的两个参数 Taft 方程结合起来,产生了一个整体相关方程,可用于预测仲链烷-2-醇与任何单羧酸的反应速率。该方程在三个随机选择的 2-链烷醇与三个随机选择的单羧酸的酯化中得到了实验验证。
更新日期:2020-01-01
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