Thermodynamics of Mobile Order Theory: Solubility and Partition Aspects

Thermodynamics of Mobile Order Theory: Solubility and Partition Aspects

Date: August 2004
Creator: De Fina, Karina M.
Description: The purpose of this thesis is to analyze the thermochemical properties of solutes in nonelectrolyte pure solvents and to develop mathematical expressions with the ability to describe and predict solution behavior using mobile order theory. Solubilities of pesticides (monuron, diuron, and hexachlorobenzene), polycyclic aromatic hydrocarbons (biphenyl, acenaphthene, and phenanthrene), and the organometallic ferrocene were studied in a wide array of solvents. Mobile order theory predictive equations were derived and percent average absolute deviations between experimental and calculated mole fraction solubilities for each solute were as follows: monuron in 21 non-alcoholic solvents (48.4%), diuron in 28 non-alcoholic solvents (60.1%), hexachlorobenzene (210%), biphenyl (13.0%), acenaphthene (37.8%), phenanthrene (41.3%), and ferrocene (107.8%). Solute descriptors using the Abraham solvation model were also calculated for monuron and diuron. Coefficients in the general solvation equation were known for all the solvents and solute descriptors calculated using multilinear regression techniques.
Contributing Partner: UNT Libraries
Thermodynamics of the Abraham General Solvation Model: Solubility and Partition Aspects

Thermodynamics of the Abraham General Solvation Model: Solubility and Partition Aspects

Date: August 2006
Creator: Stovall, Dawn Michele
Description: Experimental mole fraction solubilities of several carboxylic acids (2-methoxybenzoic acid, 4-methoxybenzoic acid, 4-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 2-chloro-5-nitrobenzoic acid,2-methylbenzoic acid and ibuprofen) and 9-fluorenone, thianthrene and xanthene were measured in a wide range of solvents of varying polarity and hydrogen-bonding characteristics. Results of these measurements were used to calculate gas-to-organic solvent and water-to-organic solvent solubility ratios, which were then substituted into known Abraham process partitioning correlations. The molecular solute descriptors that were obtained as the result of these computations described the measured solubility data to within an average absolute deviation of 0.2 log units. The calculated solute descriptors also enable one to estimate many chemically, biologically and pharmaceutically important properties for the ten solutes studied using published mathematical correlations.
Contributing Partner: UNT Libraries
Descriptors for Artemisinin and its Derivatives; Estimation of Physicochemical and Biochemical Data

Descriptors for Artemisinin and its Derivatives; Estimation of Physicochemical and Biochemical Data

Date: 2013
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Description: Article on descriptors for artemisinin and its derivatives and an estimation of physiochemical and biochemical data.
Contributing Partner: UNT College of Arts and Sciences
Prediction of Partition Coeffecients  and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients

Prediction of Partition Coeffecients and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients

Date: February 10, 2012
Creator: Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Description: Book chapter on the prediction of partition coefficients and permeability of drug molecules in biological systems with Abraham model solute descriptors derived from measured solubilities and water-to-organic solvent partition coefficients.
Contributing Partner: UNT College of Arts and Sciences
Partition of compounds from water and from air into amides

Partition of compounds from water and from air into amides

Date: 2009
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Cometto-Muñiz, J. Enrique
Description: Article on the partition of compounds from water and from air into amides.
Contributing Partner: UNT College of Arts and Sciences
Correlation of the Solubilizing Abilities of 1-Butyl-1-methyl-pyrrolidinium Tris(pentafluoroethyl)-trifluorophosphate, 1-Butyl-1-methylpyrrolidinium Triflate and 1-Methoxyethyl-1-methylmorpholinium Tris(pentafluoroethyl) trifluorophosphate

Correlation of the Solubilizing Abilities of 1-Butyl-1-methyl-pyrrolidinium Tris(pentafluoroethyl)-trifluorophosphate, 1-Butyl-1-methylpyrrolidinium Triflate and 1-Methoxyethyl-1-methylmorpholinium Tris(pentafluoroethyl) trifluorophosphate

Date: May 2013
Creator: Twu, Pamela; Anderson, Jared L.; Stephens, Timothy W.; Wilson, Anastasia; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses the correlation of the solubilizing abilities.
Contributing Partner: UNT College of Arts and Sciences
Correlations of solute partitioning and enthalpies of solvation for organic solutes in ionic liquids using a temperature independent free energy relationship

Correlations of solute partitioning and enthalpies of solvation for organic solutes in ionic liquids using a temperature independent free energy relationship

Date: 2013
Creator: Stephens, Timothy W.; Willis, Bria; Dabadge, Nishu; Tian, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses correlations of solute partitioning and enthalpies of solvation for organic solutes in ionic liquids using a temperature independent free energy relationship.
Contributing Partner: UNT College of Arts and Sciences
Partition Coefficients or Organic Compounds in New Imidazolium and Tetralkylammonium Based Ionic Liquids Using Inverse Gas Chromatography

Partition Coefficients or Organic Compounds in New Imidazolium and Tetralkylammonium Based Ionic Liquids Using Inverse Gas Chromatography

Date: September 11, 2009
Creator: Mutelet, Fabrice; Revelli, Anne-Laure; Jaubert, Jean-Noël; Sprunger, Laura M.; Baker, Gary A. & Acree, William E. (William Eugene)
Description: This article discusses partition coefficients of organic compounds in new imidazolium and tetralkylammonium based ionic liquids using inverse gas chromatography.
Contributing Partner: UNT College of Arts and Sciences
Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons

Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons

Date: July 30, 2013
Creator: Mutelet, Fabrice; Hassan, El-Sayed R. E.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Baker, Gary A.
Description: Article discussing activity coefficients at infinite dilution for organic solutes dissolved in three 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids bearing short linear alkyl side chains of three to five carbons.
Contributing Partner: UNT College of Arts and Sciences
Determination of the Solubilizing Character of 1-(2-Hydroxyethyl)-1-Methylimidazolium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model

Determination of the Solubilizing Character of 1-(2-Hydroxyethyl)-1-Methylimidazolium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model

Date: 2013
Creator: Twu, Pamela; Anderson, Jared L.; Stephens, Timothy W.; Lu, Helen; Satish, Kalpana; Shan, Danyang et al.
Description: Article discussing the solubilizing character of 1-(2-hydroxyethyl)-1-methylimidazolium tris(pentafluoroethyl)trifluorophosphate based on the Abraham solvation parameter model.
Contributing Partner: UNT College of Arts and Sciences
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