Record Display for the EPA National Library Catalog


Main Title Ester Hydrolysis Rate Constant Prediction from Infrared Interferograms.
Author Collette, T. W. ;
CORP Author Environmental Research Lab., Athens, GA.
Publisher c1990
Year Published 1990
Report Number EPA/600/J-90/456;
Stock Number PB91-183327
Additional Subjects Esters ; Reaction kinetics ; Hydrolysis ; Predictions ; Infrared spectra ; Spectrum analysis ; Regression analysis ; Accuracy ; Chemical reactivity ; Reprints ; Environmental reactivity
Library Call Number Additional Info Location Last
NTIS  PB91-183327 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 8p
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 on which the prediction is made) of log kOH average within 43% of the experimental value for 36 of the esters (about 88% of the data set). For these compounds, a plot of calculated versus predicted log kOH values yields a correlation coefficient of 0.887.