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Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances

Wang, Shu and Lin, Shiang-Tai and Chang, Jaeeon and Goddard, William A., III and Sandler, Stanley I. (2006) Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances. Industrial & Engineering Chemistry Research, 45 (16). pp. 5426-5434. ISSN 0888-5885. https://resolver.caltech.edu/CaltechAUTHORS:20170419-152745040

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Abstract

We recently reported the COSMO−SAC−BP model for predicting vapor pressure and its temperature derivative, the enthalpy of vaporization. This COSMO−SAC−BP model, which contains no compound specific parameters, is based on determining three major solvation components:  (i) an electrostatic contribution, calculated using the quantum mechanical COSMO (conductor-like-screening-model) method with a statistical mechanical correction for solution nonideality (deviation from a perfect conductor); (ii) a dispersion contribution, obtained from a mean field treatment; and (iii) a cavity formation contribution determined from thermodynamic perturbation theory. This COSMO−SAC−BP model was previously validated to successfully correlate normal boiling point temperatures and enthalpies of vaporization for 369 molecules. In this present study, we have extended the COSMO−SAC−BP model to describe large and more-complex molecules, including pollutants, herbicides, insecticides, and drugs,. The average absolute deviation in the predicted boiling points of these complex molecules, which spans the range of 266−708 K is 17.8 K, or 3.7%. This is similar to the value of 3.2% that was obtained for the 369 molecules in the earlier study, indicating that this method can be applied well outside the systems used to train the model. More importantly, we report here the predicted the normal boiling temperatures for 10 pesticides for which no experimental data are available. This illustrates the advantage to the COSMO−SAC−BP model:  predicting several properties for a wide variety of molecules simultaneously in a unified framework with few parameters (unlike group contribution methods (or quantitative structure−property relationships).


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ie050352kDOIArticle
ORCID:
AuthorORCID
Lin, Shiang-Tai0000-0001-8513-8196
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2006 American Chemical Society. Publication Date (Web): October 20, 2005. We thank for support from Basic Energy Sciences of the U.S. Department of Energy (under Contract No. DE-FG02-85ER13436) and the U.S. National Science Foundation (through Grant No. CTS-0083709).
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-85ER13436
NSFCTS-0083709
Issue or Number:16
Record Number:CaltechAUTHORS:20170419-152745040
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170419-152745040
Official Citation:Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances Shu Wang, Shiang-Tai Lin, Jaeeon Chang, William A. Goddard III, and Stanley I. Sandler Industrial & Engineering Chemistry Research 2006 45 (16), 5426-5434 DOI: 10.1021/ie050352k
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76718
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 Apr 2017 23:06
Last Modified:07 Apr 2020 16:55

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