Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.

A linear solvation energy relationship (LSER) has been developed to predict the water-supercritical CO2 partition coefficients for a published collection of data. The independent variables in the model are empirically determined descriptors of the solute and solvent molecules. The LSER approach provides an average absolute relative deviation of 22% in the prediction of the water-supercritical CO2 partition coefficients for the six solutes considered. Results suggest that other types of equilibrium processes in supercritical fluids may be modeled using a LSER approach.

Main Author: Lagalante, Anthony.
Other Authors: Bruno, Thomas.
Format: Villanova Faculty Authorship
Language: English
Published: 1997
Online Access: http://ezproxy.villanova.edu/login?url=https://digital.library.villanova.edu/Item/vudl:177898
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dc_source_str_mv Journal of Physical Chemistry, B, 102(6), February 1998, 907-909.
author Lagalante, Anthony.
author_facet_str_mv Lagalante, Anthony.
Bruno, Thomas.
author_or_contributor_facet_str_mv Lagalante, Anthony.
Bruno, Thomas.
author_s Lagalante, Anthony.
spellingShingle Lagalante, Anthony.
Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
author-letter Lagalante, Anthony.
author_sort_str Lagalante, Anthony.
author2 Bruno, Thomas.
author2Str Bruno, Thomas.
dc_title_str Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
title Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
title_short Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
title_full Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
title_fullStr Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
title_full_unstemmed Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
collection_title_sort_str modeling the water-supercritical co2 partition coefficients of organic solutes using a linear solvation energy relationship.
title_sort modeling the water-supercritical co2 partition coefficients of organic solutes using a linear solvation energy relationship.
format Villanova Faculty Authorship
description A linear solvation energy relationship (LSER) has been developed to predict the water-supercritical CO2 partition coefficients for a published collection of data. The independent variables in the model are empirically determined descriptors of the solute and solvent molecules. The LSER approach provides an average absolute relative deviation of 22% in the prediction of the water-supercritical CO2 partition coefficients for the six solutes considered. Results suggest that other types of equilibrium processes in supercritical fluids may be modeled using a LSER approach.
publishDate 1997
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dc_date_str 1997
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fgs.label Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
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dc.title Modeling the water-supercritical CO2 partition coefficients of organic solutes using a linear solvation energy relationship.
dc.creator Lagalante, Anthony.
Bruno, Thomas.
dc.description A linear solvation energy relationship (LSER) has been developed to predict the water-supercritical CO2 partition coefficients for a published collection of data. The independent variables in the model are empirically determined descriptors of the solute and solvent molecules. The LSER approach provides an average absolute relative deviation of 22% in the prediction of the water-supercritical CO2 partition coefficients for the six solutes considered. Results suggest that other types of equilibrium processes in supercritical fluids may be modeled using a LSER approach.
dc.date 1997
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dc.source Journal of Physical Chemistry, B, 102(6), February 1998, 907-909.
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