Search

Published experimental solubility data reported in the chemical literature for maltol dissolved in 13 organic mono-solvents are used to calculate solute descriptors based on the Abraham solvation parameter model. The solute descriptors once calculated are used to predict both the solubility of maltol in additional organic mono-solvents and the water-to-organic solvent partition coefficients. [ABSTRACT FROM AUTHOR]

Experimental solubilities have been measured for isophthalic acid dissolved in eleven primary alcohol, three secondary alcohol and three alkoxyalcohol solvents at 298 K. Results of the experimental measurements, combined with published solubility data for isophthalic acid in ethyl acetate, acetic acid, acetophenone, acetone, cyclohexanone, propyl acetate, N-methyl-2-pyrrolidone and tetrahydrofuran, were used to determine the Abraham model solute descriptors for isophthalic acid. The calculated solute descriptors described the measured solubility data to within an overall average standard deviation of 0.15 log units. [ABSTRACT FROM AUTHOR]

The Abraham model is used to calculate the numerical values of the solute descriptors for 2-ethylanthraquinone from experimental solubilities. The correlations are log ( [image omitted] / [image omitted]) = c + e · E + s · S + a · A + b · B + v · V, log ( [image omitted] /CG) = c + e · E + s · S + a · A + b · B + l · L, where [image omitted] and [image omitted] refer to the solute solubility in the organic solvent and water, respectively, CG is a gas phase concentration and E, V, A, B, S and L denote the solute descriptors. 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 measured solubility data to within an overall standard deviation of 0.123 log units. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for phenothiazine 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 phenothiazine within an overall standard deviation of 0.094 log units. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Abstract: The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for 9-fluorenone, thianthrene and xanthene 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 the gas phase concentration, E the solute excess molar refraction, V the McGowan volume of the solute, A and B the measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S the solute dipolarity/polarizability descriptor and L is the logarithm of the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298K. 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 accurately describe the experimental solubility data and published gas chromatographic retention data of 9-fluorenone, thianthrene and xanthene to within overall standard deviations of 0.145, 0.121 and 0.086 log units, respectively. [Copyright &y& Elsevier]

Abstract: The Abraham general solvation model is used to calculate the numerical values of the solute descriptors for 3-nitrobenzoic acid from experimental solubilities in organic solvents. The mathematical correlations take the form ofwhere CS and CW refer to the solute solubility in the organic solvent and water, respectively; CG is a gas-phase concentration; R2 is the solute excess molar refraction; Vx is McGowan volume of the solute; Σα2H and Σβ2H are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity; π2H 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 R2 as 0.9900 and calculate Vx as 1.1059, and then solve a total of 48 equations to yield π2H=1.1800, Σα2H=0.7300, Σβ2H=0.5200 and log L(16)=5.6011. These descriptors reproduce the experimental data with a standard deviation of only 0.082 log units. [Copyright &y& Elsevier]

The Abraham general solvation model is used to correlate the solubility behavior of 3-methylbenzoic acid and 4-chlorobenzoic acid in alcohol and ether solvents. The mathematical correlations take the form of

The Abraham general solvation model is used to predict the saturation solubility of crystalline nonelectrolyte solutes in organic solvents. The derived equations take the form of log (C[sub S] /C[sub W] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + vV[sub x] and log (C[sub S] /C[sub G] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + l log L[sup (16)] where C[sub S] and C[sub W] refer to the solute solubility in the organic solvent and water, respectively, C[sub G] is a gas-phase concentration, R[sub 2] is the solute's excess molar refraction, V[sub x] is McGowan volume of the solute, Σα[sub 2] [sup H] and Σβ[sub 2] [sup H] are measures of the solute's hydrogen-bond acidity and hydrogen-bond basicity, π[sub 2] [sup H] denotes the solute's dipolarity and (or) polarizability descriptor, and log L[sup (16)] is the solute's gas-phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known equation coefficients, which have been determined previously for a large number of gas–solvent and water–solvent systems. Computations show that the Abraham general solvation model predicts the observed solubility behavior of anthracene, phenanthrene, and hexachlorobenzene to within an average absolute deviation of about ±35%.Key words: solubility predictions, organic solvents, nonelectrolyte solutes, partition coefficients.On a utilisé le modèle général de solvatation d'Abraham pour faire des prédictions relatives à la solubilité de saturation de solutés cristallins non-électrolytes, dans des solvants organiques. Les équations dérivées sont de la forme log (C[sub S] /C[sub W] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + vV[sub X] et log (C[sub S] /C[sub G] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + l log L[sup (16)] dans lesquelles C[sub S] et C[sub W] se réfèrent respectivement à la solubilité du soluté dans le solvant organique et dans l'eau, C[sub G] est une concentration en phase gazeuse, R[sub 2] est la réfraction molaire en excès du soluté, V[sub X] est le volume de McGowan du soluté, Σα[sub 2] [sup H] et Σβ[sub 2] [sup H] sont respectivement des mesures de l'acidité et de la basicité de la liaison hydrogène du soluté, π[sub 2] [sup H] correspond à un descripteur du caractère dipolaire et de la polarisabilité du soluté et log L[sup (16)] est le coefficient de partition d'Oswald, sans dimension, du soluté en phase gazeuse, dans l'hexadécane, à 298 K. Les autres symboles de ces expressions sont des coefficients d'équation connus qui ont été déterminés antérieurement pour un grand nombre de systèmes gaz–solvant et eau–solvant. Les calculs montrent que le modèle général de solvatation d'Abraham permet de prédire le comportement de solubilité observé pour l'anthracène, le phénanthrène e l'hexachlorobenzène dans les limites d'une déviation moyenne absolue d'environ ±35%. Mots clés : prédictions de solubilité, solvants organiques, solutés non-électrolytes, coefficients de partition. [Traduit par la Rédaction] [ABSTRACT FROM AUTHOR]