Predicting Chemical and Biochemical Properties Using the Abraham General Solvation Model

Predicting Chemical and Biochemical Properties Using the Abraham General Solvation Model

Date: May 2009
Creator: Mintz, Christina
Description: Several studies were done to illustrate the versatillity of the Abraham model in mathematically describing the various solute-solvent interactions found in a wide range of different chemical and biological systems. The first study focused on using the solvation model to construct mathematical correlations describing the minimum inhibitory concentration of organic compounds for growth inhibition towards the three bacterial strains Porphyromonas gingivalis, Selenomonas artemidis, and Streptococcus sobrinus. The next several studies expand the practicallity of the Abraham model by predicting free energies of partition in chemical systems. The free energy studies expand the use of the Abraham model to other temperatures and properties by developing correlations for the enthalpies of solvation of gaseous solutes of various compounds dissolved in water, 1-octanol, hexane, heptane, hexadecane, cyclohexane, benzene, toluene, carbon tetrachloride, chloroform, methanol, ethanol, 1-butanol, propylene carbonate, dimethyl sulfoxide, 1,2-dichloroethane, N,N-dimethylformamide, tert-butanol, dibutyl ether, ethyl acetate, acetonitrile, and acetone. Also, a generic equation for linear alkanes is created for use when individual datasets are small. The prediction of enthalpies of solvation is furthered by modifying the Abraham model so that experimental data measured at different temperatures can be included into a single correlation expression. The temperature dependence is directly included in the model ...
Contributing Partner: UNT Libraries
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Dimethyl Sulfoxide and Propylene Carbonate Based on the Abraham Model

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Dimethyl Sulfoxide and Propylene Carbonate Based on the Abraham Model

Date: July 2007
Creator: Mintz, Christina; Acree, William E. (William Eugene); Burton, Katherine & Abraham, M. H. (Michael H.)
Description: This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in dimethyl sulfoxide and propylene carbonate based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model

Date: September 15, 2007
Creator: Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in chloroform and 1,2-dichloroethane based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Comments on "Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values"

Comments on "Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values"

Date: September 8, 2006
Creator: Mintz, Christina; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article provides comments on "Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values," published in the Journal of Chemical Information and Modeling.
Contributing Partner: UNT College of Arts and Sciences
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Benzene and in Alkane Solvents Based on the Abraham Model

Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Benzene and in Alkane Solvents Based on the Abraham Model

Date: February 13, 2007
Creator: Mintz, Christina; Clark, Michael; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in benzene and in alkane solvents based on the Abraham model," published in QSAR & Combinatorial Science.
Contributing Partner: UNT College of Arts and Sciences
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Linear Alkanes (C5 thru C16) Based on the Abraham Model

Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Linear Alkanes (C5 thru C16) Based on the Abraham Model

Date: June 2007
Creator: Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in linear alkanes (C5 thru C16) based on the Abraham model," published in QSAR & Combinatorial Science.
Contributing Partner: UNT College of Arts and Sciences
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Date: December 15, 2007
Creator: Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Supporting Material for: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Supporting Material for: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Date: December 15, 2007
Creator: Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This document includes supporting material for an article titled, "Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model," published in the Journal of Chemical Information and Modeling.
Contributing Partner: UNT College of Arts and Sciences
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Alcohol Solvents Based on the Abraham Model

Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Alcohol Solvents Based on the Abraham Model

Date: December 7, 2007
Creator: Mintz, Christina; Ladlie, Tara; Burton, Katherine; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in alcohol solvents based on the Abraham model," published in QSAR & Combinatorial Science.
Contributing Partner: UNT College of Arts and Sciences