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
|
Holdings |
Library |
Call Number |
Additional Info |
Location |
Last Modified |
Checkout Status |
NTIS |
PB91-183327 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
Collation |
8p |
Abstract |
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. |
Supplementary Notes |
Pub. in Environmental Science and Technology, v24 n11 p1671-1676 Nov 90. |
NTIS Title Notes |
Journal article. |
Title Annotations |
Reprint: Ester Hydrolysis Rate Constant Prediction from Infrared Interferograms. |
Category Codes |
99F; 68 |
NTIS Prices |
PC A02/MF A01 |
Primary Description |
600/01 |
Document Type |
NT |
Cataloging Source |
NTIS/MT |
Control Number |
119321796 |
Origin |
NTIS |
Type |
CAT |