A simple method for reaction rate prediction of ester hydrolysis

Ester hydrolysis is described by chemical descriptors calculated from quantum mechanic methods. Statistical analysis with good fitting (cross-validated Radj2=92.4%) and predicting capability (cross-validated Radj2=91.9% for test molecules) were established through multiple linear regression. Contributions of descriptors in these statistical models were compared and the two-variable models provide sufficient information at high level of calculation.