ESTER HYDROLYSIS RATE-CONSTANT PREDICTION FROM INFRARED INTERFEROGRAMS

A method for predicting reactivity parameters of organic chemicals from spectroscopic data is being developed to assist in assessing the environmental fate of pollutants. The prototype system, which employs multiple linear regression analysis using selected points from the Fourier transforms of mid-infrared gas-phase spectra, has been applied to the prediction of the alkaline hydrolysis rate constants (kOH) of 41 carboxylic acid esters. True predictions (calculations made for compounds not used to generate the calibration equation upon which the prediction is made) of log kOH average within 43% of the experimental value for 36 of the esters (~88% of the data set). For these compounds, a plot of calculated versus predicted log kOH values yields a correlation coefficient (r2) of 0.887. © 1990, American Chemical Society. All rights reserved.