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A spectroscopic method of chemical analysis is used to determine the mole fraction solubilities of 3,5-dimethoxybenzoic acid dissolved in propanenitrile, in eleven additional alkanol solvents (1-pentanol, 1-hexanol, 1-heptanol, 1-octanol, 2-methyl-1-propanol, 2-pentanol, 2-methyl-1-butanol, 3-methyl-1-butanol, 4-methyl-2-pentanol, 2-ethyl-1-hexanol, cyclopentanol) and in three additional alkyl alkanoate solvents (isopropyl acetate, tert-butyl acetate, methyl butyrate) at 298.15 K. Results from our experimental measurements, combined with published partition coefficient and solubility data, are used to calculate the Abraham model solute descriptors of the monomeric form of 3,5-dimethoxybenzoic acid. In total 62 experimental data points were used in the computation. The calculated solute descriptors describe the experimental solubility and partition coefficient data to within an overall standard deviation of 0.064 log units. [ABSTRACT FROM AUTHOR]

Mole fraction solubilities have been experimentally determined for 2,3-dimethoxybenzoic acid dissolved in propanenitrile and diisopropyl ether, in two more alkyl alkanoates (tert-butyl acetate, methyl butanoate), and in ten more alcohols (1-pentanol, 1-hexanol, 1-heptanol, 1-octanol, 2-methyl-1-propanol, 2-butanol, 2-pentanol, 3-methyl-1-butanol, 4-methyl-2-pentanol, cyclopentanol) at 298.15 K using a spectrophotometric method of chemical analysis based on the Beer-Lambert law. Experiment-based solute descriptors for the monomeric form of the dissolved carboxylic acid solute have been calculated using the results from our solubility measurements, combined with published solubility data taken from the chemical literature. The calculated solute descriptors provide a reasonably accurate mathematical description of the observed solubility data, with the overall standard deviation between the observed and back-calculated values being 0.074 log units. The solute descriptors further suggest that the carboxylic acid solute does not undergo intramolecular hydrogen bonding in the 28 organic solvents considered in the current study. [ABSTRACT FROM AUTHOR]

Abraham model solute descriptors are determined for vanillin and five select derivatives (o-vanillin, isovanillin, vanillic acid, vanillyl alcohol and ethylvanillin) based on experimental solubility and partition coefficient data that we were able to find in the published literature. The solute descriptor values reported in the current communication back-calculate the observed experimental data to within standard errors of 0.12 log units (or less). The calculated solute descriptors can be used to predict the solubility of the vanillin and the five select derivatives in additional organic mono-solvents and binary aqueous-ethanol solvent mixtures using published Abraham model correlations. [ABSTRACT FROM AUTHOR]

Mole fraction solubilities have been measured for anthracene, benzoic acid, 4-tert-butylbenzoic acid, 3-chlorobenzoic acid, 2-hydroxybenzoic acid, 2-methylbenzoic acid, 3-methylbenzoic acid, 3-nitrobenzoic acid and pyrene dissolved in cyclopentanone at 298.15 K using either spectrophotometric or acid-base titrimetric methods. Results of our experimental measurements, combined with published solubility data for several inorganic and organic gases, solubility data for several important crystalline pharmaceutical intermediates and activity coefficient data taken from the published literature, were used to derive Abraham model correlations for solute transfer into anhydrous cyclopentanone solvent from both water and from the gas phase. The derived Abraham model correlations back-calculate the observed experimental data to within 0.10 log units (or less). Reported for the first time are solute descriptor values for several important pharmaceutical intermediates. [ABSTRACT FROM AUTHOR]

The thermodynamic analysis and preferential solvation of the solubility of sulphanilamide (SA) in five cosolvent mixtures (ethanol + water; 1,4-dioxane + water, acetonitrile + water, dimethyl-sulphoxide + water, and dimethylsulphoxide + water) are presented. The thermodynamic functions are calculated employing the Gibbs and van´t Hoff equations, and the analysis of preferential solvation is developed by inverse Kirkwood–Buff integrals method. The solubility process is endothermic, with entropic favouring in all cases. Finally, according to the solvation parameter, SA is solvated preferentially by water in more polar mixtures, and in DMF + W, and DMSO + W mixtures it is solvated by organic solvent. In the other mixtures (EtOH + W, DIOX + W, and MeCN + W) the SA is solvated by the organic solvent in intermediate mixtures and by water in the less polar mixtures. [ABSTRACT FROM AUTHOR]

Experimental solubilities have been determined for xanthone dissolved in 15 different alcohol solvents (ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, 1-octanol, 2-methyl-1-propanol, 3-methyl-1-butanol, 2-ethyl-1-hexanol, 2-propanol, 2-butanol, 4-methyl-2-pentanol, 2-methyl-2-propanol and 2-methyl-2-butanol), in five alkyl acetate solvents (methyl acetate, ethyl acetate, propyl acetate, butyl acetate and pentyl acetate), in diisopropyl ether and in 2-ethoxyethanol at 298.2 K. In total, solubility measurements were performed in 22 organic solvents of varying polarity and hydrogen-bonding character. Results of the experimental measurements were used to calculate the Abraham model solute descriptors for xanthone. The calculated solute descriptors describe the experimental solubility data to within 0.096 log units. [ABSTRACT FROM AUTHOR]

The solubility of gallic acid (GA) in butan-1-ol, butan-2-ol, hexan-1-ol, 1,4-dioxane, ethyl acetate, methyl acetate and cyclohexanone from 293.15 to 318.15 K has been experimentally measured using a thermostatted reactor and UV/vis spectrophotometer analysis. The results demonstrate that the solubility of GA generally increased with the temperature and at a given temperature decreased with the increase of the carbon number of alcohols. The van't Hoff model, modified Apelblat equation, h equation and the Two Local composition models of Wilson and NRTL model were used to predict the reported solubilities, resulting in a mean relative deviation of 3.47%, 3.54%, 2.90%, 3.12% and 3.18%, respectively. The obtained data showed that the h equation model is the most suitable for description of the solid-liquid equilibrium containing GA. Furthermore, the standard molar Gibbs energy and standard molar enthalpy of dissolution of GA were estimated. [ABSTRACT FROM AUTHOR]

The solubility of coumarin in three aqueous solvent mixtures (methanol + water, ethanol + water and acetone + water) was experimentally determined by a gravimetric method at atmospheric pressure. The experimental solubility data were fitted using the modified Apelblat equation, non-random two-liquid (NRTL) equation, the combined nearly ideal binary solvent/Redlich-Kister equation and the Jouyban−Acree equation, respectively. All the equations were proven to be able to correlate the experimental data, and the modified Apelblat equation could obtain better correlation results than the other three models. The solubility of coumarin increases with increase in temperature. At the same temperature, the solubility increases with increase in mole fraction of organic solvents except for the ethanol-water system which shows a unimodal curve. In addition, the apparent thermodynamic properties of the mixing process were calculated based on the NRTL model and the experimental solubility data. [ABSTRACT FROM AUTHOR]

Experimental solubilities were measured for 20 crystalline organic solutes dissolved in propanenitrile and for 13 crystalline organic solutes dissolved in butanenitrile at 298.15 K. Infinite dilution activity coefficient data for solutes dissolved in propanenitrile and butanenitrile have been compiled from the published chemical and engineering literature and converted into gas-to-liquid partition coefficients and water-to-organic solvent partition coefficients through standard thermodynamic relationships. Abraham model correlations were developed for describing solute transfer into both propanenitrile and butanenitrile by combining our measured solubility data with the partition coefficients that we calculated from the published activity coefficient data. The derived Abraham model correlations were found to back-calculate the observed partition coefficients and molar solubility data to within 0.14 log units. [ABSTRACT FROM AUTHOR]

The solubility of deferiprone (DFP) in five organic solvents including ethyl acetate, chloroform, acetonitrile, 1,4-dioxane and dichloromethane was investigated by the flask-shake method under atmospheric pressure at temperatures ranging from 293.15 to 313.15 K. In general, the solubility (mol L-1) obeyed the following order from high to low in different mono-solvents: dichloromethane > chloroform > acetonitrile > 1,4-dioxane > ethyl acetate. The solubility of DFP in the mono-solvents increased with a rise of temperature. The solubility data were successfully correlated with the van’t Hoff equation. The generated data in this work and the previously published data were used to calculate the thermodynamic parameters of the system using the modified van’t Hoff equation, and the derived thermodynamic properties were correlated using Abraham solvation parameters. [ABSTRACT FROM AUTHOR]

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]

Spectroscopic methods are employed to measure the solubility of 2-methyl-3-nitrobenzoic acid dissolved in 10 alcohol, 3 alkyl ether, 5 alkyl acetate and 3 alkoxyalcohol solvents at 298.2 K. 2-Methyl-3-nitrobenzoic acid is believed to exist in monomeric form in each of the organic solvents studied. The measured solubilities are used to calculate the Abraham model solute descriptors for the monomeric form of 2-methyl-3-nitrobenzoic acid, which will enable one to predict the solubility of 2-methyl-3-nitrobenzoic acid in additional organic solvents. The derived solute descriptors back-calculated the observed solubility data to within 0.06 log units. [ABSTRACT FROM AUTHOR]

Abraham model solute descriptors are determined for 4-nitropyrazole based on published solubility data for 4-nitropyrazole dissolved in binary aqueous-methanol and aqueous-ethanol solvent mixtures at 298.15 K. The calculated solute descriptors enable the solubility of 4-nitropyrazole to be estimated in more than 80 different organic solvents. Also calculated from the published solubility data are the preferential solvation parameters, obtained from the inverse Kirkwood–Buff integrals, for describing the solvent distribution around the dissolved 4-nitropyrazole solute molecule. [ABSTRACT FROM AUTHOR]

Spectroscopic methods have been used to determine the solubility of 3-methyl-4-nitrobenzoic acid dissolved in 17 different alcohols, five alkyl acetates, tetrahydrofuran, 1,4-dioxane, and diisopropyl ether at 298.2 K. Abraham model solute descriptors for 3-methyl-4-nitrobenzoic acid are calculated by combining the solubility measured in this study with recently published solubility data for the carboxylic acid solute dissolved in acetone, acetonitrile, and N,N-dimethylformamide. The calculated solute descriptors were found to describe the experimental solubility data to within an overall average standard error of 0.081 log units. [ABSTRACT FROM PUBLISHER]

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]

Mole fraction solubilities are reported for 1,4-dichloro-2-nitrobenzene dissolved in 24 organic solvents of varying polarity and hydrogen-bonding character. The experimental data are used to calculate Abraham solute descriptors. The calculated solute descriptors describe the experimental data to within an overall average standard deviation of 0.081 log units. Also reported in the manuscript are Abraham model solute descriptors for both 3,4-dichloro-1-nitrobenzene and 2,3-dichloro-1-nitrobenzene based on published literature data. [ABSTRACT FROM AUTHOR]

The solubility of sulphur dioxide inN,N-dimethylformamide, dimethyl sulphoxide,N,N-dimethyl acetamide, sulpholane, tributyl phosphate and diethanolamine has been determined. A solubility model is proposed and the solubilities calculated by the model show good agreement with experimental data. [ABSTRACT FROM AUTHOR]

Experimental solubilities are reported for 3,5-dinitro-2-methylbenzoic acid dissolved in 14 alcohol and 5 alkyl acetate solvents at 298.15 K. The measured solubility data were mathematically correlated with the Abraham solvation parameter model. The solute descriptors that were calculated for 3,5-dinitro-2-methylbenzoic acid describe the experimental molar solubility data to within an overall average standard deviation of 0.081 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 thermodynamic functions Gibbs energy, enthalpy and entropy for the solution processes of naproxen (NAP) in four volatile organic solvents were calculated from solubility values obtained at the temperature interval from 293.15 to 313.15 K. NAP solubility was determined in ethyl acetate, acetone, dichloromethane and acetonitrile, as pure solvents. The respective thermodynamic functions for mixing and solvation processes and the activity coefficients for the solute were also calculated. The NAP solubility decreases in the order, Acetone > AcOEt > DCM > AcNit. In addition, the thermodynamic quantities relative to the transfer process of this drug from cyclohexane to the organic solvents were also calculated in order to estimate the contributions due to hydrogen-bonding or other dipolar interactions. The results were discussed in terms of solute-solvent interactions. [ABSTRACT FROM AUTHOR]

A new computation methodology is proposed for calculating the Abraham solute descriptors. The proposed method combines correlations based on both the Abraham model and the Goss-modified version of the Abraham model. The computation methodology is illustrated using published solubility and partition data for benzil in a wide range of organic solvent systems. Calculated solute descriptors back-calculate the observed experimental values to 0.119 log units. The proposed method of using both the Abraham model and the Goss-modified Abraham model correlations significantly increases the number of available equations that can be used in the solute descriptor determination. [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 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]

Experimental solubilities are reported for benzilic acid dissolved in ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, 2-propanol, 2-butanol, 2-methyl-1-propanol, diethyl ether and methyl tert -butyl ether at 298.15 K. Results of these measurements reveal that the observed solubilities in the nine alcohol solvents fall within a fairly narrow mole fraction range of each other. Benzilic acid is also very soluble in the two ether solvents studied. [ABSTRACT FROM AUTHOR]