A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants
The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The descriptors include pKa values, charge (and electronegativity), charge density (by Hückel analysis), and steric parameters …