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系统研究了酯类化合物的水解速率常数(k)。利用电子参数(X_G)、几何参数(X)分别对40个酯、24个硫酯化合物进行结构表征并与其水解速率常数(k)建立多元线性定量构效相关(QSPR)模型：logk=a+b∑X_G+c∑X(式中a、b、c为系数)同时运用逐步回归结合统计检测对模型变量进行筛选,最后对所得模型稳定性能进行了深入分析和检验。对40个酯类化合物建模计算值复相关系数(R_(cum))、标准偏差(SD)分别为0.9179、0.6729；对24个硫酯类化合物建模计算值复相关系数(R_(cum))、标准偏差(SD)分别为0.9495、0.2355。其结果表明,X_G c和X可较好地表达酯类化合物水解速率常数随结构变化的规律,为预测酯类化合物水解速率常数提供了一种新方法。
The hydrolysis rate constant (k) of ester compounds was systematically studied. The structures of 40 thioester compounds and 24 thioester compounds were characterized respectively by means of electronic parameters (X_G) and geometry parameters (X), and multiple linear quantitative structure-activity-relationship (QSPR) models were established with their hydrolysis rate constants (k) bΣX_G + cΣX (where a, b and c are coefficients), the model variables are screened by stepwise regression and statistical test. Finally, the stability of the model is analyzed and tested. The complex correlation coefficients (R_ (cum)) and the standard deviations (SDs) were calculated for the 40 esters. The standard deviations (SDs) were 0.9179 and 0.6729, respectively. The complex correlation coefficients (R_ (cum) ), Standard deviation (SD) were 0.9495,0.2355. The results show that X_G c and X can express the hydrolysis rate constants of esters with the structure of the law, providing a new method for the prediction of hydrolysis rate constants of esters.