Kaci R. Hoover

Solubility of crystalline nonelectrolyte solutes in organic solvents: mathematical correlation of 4-chloro-3-nitrobenzoic acid and 2-chloro-5-nitrobenzoic acid solubilities with the Abraham solvation parameter model

The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for both 4-chloro-3-nitrobenzoic acid and 2-chloro-5-nitrobenzoic acid from experimental solubilities in organic solvents. The mathematical correlations take the form of where C S and C W refer to the solute solubility in the organic solvent and water, respectively, C G is a gas phase concentration, E is the solute excess molar refraction, V is McGowan volume of the solute, A and B are measures of the solute hydrogen-bond acidity and basicity, S denotes the solute dipolarity/polarizability descriptor, and L is the logarithm of the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. The Abraham solvation parameter model was found to describe the experimental solubility data of 4-chloro-3-nitrobenzoic acid and 2-chloro-5-nitrobenzoic to within overall standard deviations of 0.067 and 0.113 log units, respectively.

Thermochemical behavior of dissolved carboxylic acid solutes: part 5 – mathematical correlation of 3,5-dinitrobenzoic acid solubilities with the abraham solvation parameter model

The Abraham general solvation model is used to calculate the numerical values of the solute descriptors for 2-methylbenzoic acid from experimental solubilities in organic solvents. The mathematical correlations take the form of where CS and CW refer to the solute solubility in the organic solvent and water, respectively, CG is a gas phase concentration, R 2 is the solute excess molar refraction, Vx is McGowan volume of the solute, are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, denotes the solute dipolarity/polarizability descriptor and L (16) is the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. We estimate R 2 as 0.7300 and calculate Vx as 1.0726, and then solve a total of 47 equations to yield = 0.8400, = 0.4200, = 0.4400 and log L (16) = 4.6770. These descriptors reproduce the observed log(C S /C W ) and log(C S /C G ) values with a standard deviation of only 0.076 log units.

Mathematical correlation of 1-chloroanthraquinone solubilities in organic solvents with the Abraham solvation parameter model

The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for 1-chloroanthraquinone from experimental solubilities in organic solvents. The mathematical correlations take the form of where C S and C W refer to the solute solubility in the organic solvent and water, respectively, C G is a gas phase concentration, E is the solute excess molar refraction, V is McGowan volume of the solute, A and B are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S denotes the solute dipolarity/polarizability descriptor, and L is the logarithm of the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. The Abraham solvation parameter model was found to describe the experimental solubility data of 1-chloroanthraquinone to within an overall standard deviation of 0.126 log units.

Solubility of crystalline nonelectrolyte solutes in organic solvents: Mathematical correlation of ibuprofen solubilities with the Abraham solvation parameter model

The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for ibuprofen from experimental solubilities in organic solvents. The mathematical correlations take the form of where C S and C W refer to the solute solubility in the organic solvent and water, respectively, C G is a gas phase concentration, E is the solute excess molar refraction, V is McGowan volume of the solute, A and B are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S denotes the solute dipolarity/polarizability descriptor and L is the logarithm of the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. The Abraham solvation parameter model was found to describe the experimental solubility data of ibuprofen to within an overall standard deviation of 0.109 log units.

SOLUBILITY BEHAVIOR OF CRYSTALLINE POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): PREDICTION OF FLUORENE SOLUBILITIES IN ORGANIC SOLVENTS WITH THE ABRAHAM SOLVATION PARAMETER MODEL

The Abraham solvation parameter model is used to predict the experimental solubilities of fluorene in organic solvents, from the correlation equations, below, and already determined descriptors for fluorene. The mathematical correlations take the form of where C s and C w refer to the solute solubility in the organic solvent and water, respectively, C G is a gas phase concentration, E is the solute excess molar refraction, V is McGowan volume of the solute, A and B are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S denotes the solute dipolarity/polarizability descriptor, and L is the logarithm of the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. The Abraham solvation parameter model was found to predict the experimental solubility data and published gas chromatographic retention data of fluorene to within an overall standard deviation of 0.109 log units.

Mathematical correlation of 1,2,4,5-tetramethylbenzene solubilities in organic solvents with the Abraham solvation parameter model

The Abraham solvation parameter model is used to predict the experimental solubilities of 1,2,4,5-tetramethylbenzene in organic solvents, from the correlation equations, below, and already determined descriptors for 1,2,4,5-tetramethylbenzene. The mathematical correlations take the form of where C s and C w refer to the solute solubility in the organic solvent and water, respectively, C G is a gas phase concentration, E is the solute excess molar refraction, V is McGowan volume of the solute, A and B are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S denotes the solute dipolarity/polarizability descriptor, and L is the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. The Abraham solvation parameter model was found to predict the experimental solubility data of 1,2,4,5-tetramethylbenzene to within an overall standard deviation of 0.15 log units.