Maribel Barrera

Determination of Abraham model solute descriptors for three dichloronitrobenzenes from measured solubilities in organic solvents

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.

Determination of Abraham model solute descriptors for 2-methyl-3-nitrobenzoic acid from measured solubility data in alcohol, alkyl ether, alkyl acetate and 2-alkoxyalcohol mono-solvents

ABSTRACT 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.

Development of Abraham model correlations for describing the transfer of molecular solutes into propanenitrile and butanenitrile from water and from the gas phase

ABSTRACT 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.

Solubility of sorbic acid in organic mono-solvents: calculation of Abraham model solute descriptors from measured solubility data

ABSTRACT Experimental mole fraction solubilities are reported for sorbic acid dissolved in methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 2-propanol, 2-methyl-2-propanol, 2-pentanol, diisopropyl ether, methyl tert-butyl ether, tetrahydrofuran and 1,4-dioxane at 298.15 K. Results of the experimental measurements, combined with a published water-to-octanol partition coefficient and published solubility data for sorbic dissolved in acetone, ethyl acetate and acetonitrile, were used to calculate Abraham model solute descriptors for the sorbic acid monomer. The calculated solute descriptors were found to describe the measured solubility and partition coefficient data to within 0.10 log units. The calculated solute descriptors can be used to predict sorbic acid solubilities at 298.15 K in additional organic solvents in which sorbic acid is expected to exist predominately in monomeric form.

Determination of Abraham Model Correlations for Solute Transfer into Propyl Acetate Based on Experimental Activity Coefficient and Solubility Data

Experimental infinite dilution activity coefficients, gas-to-liquid partition coefficients, and molar solubility data have been measured for numerous organic solutes dissolved in propyl acetate. Results of our experimental measurements, combined with published solubility data retrieved from the published literature, have been used to derive Abraham model correlations for describing solute transfer into propyl acetate. The derived Abraham model correlations describe the experimental data to within 0.11 log10 units. Calculation of Abraham model solute descriptors for boscalid was illustrated using our derived solute transfer correlations into propyl acetate. Predictions using the calculated solute descriptors indicate that boscalid would show significant partitioning into the skin and fat tissues in the body, and would exhibit considerable baseline toxicity towards the eight aquatic organisms (five fish species and three water flea species).

Abraham model correlations for describing the solubilising character of 3-Methoxy-1-butanol and 1-tert-Butoxy-2-propanol solvents

ABSTRACT Experimental solubilities are measured for 18 crystalline organic nonelectrolyte solutes dissolved in 3-methoxy-1-butanol and for 23 crystalline organic nonelectrolyte solutes dissolved in 1-tert-butoxy-2-propanol. The measured experimental data, combined with published literature data, are used to determine Abraham model correlations for the two alkoxyalcohol solvents. The derived Abraham model correlations back-calculated the observed solubilities to within 0.12 log units.

Solubility of anthracene in binary toluene + alcohol solvent mixtures at 298.15 K

Experimental solubilities are reported for anthracene in eight binary toluene + alcohol solvent mixtures at 298.15 K. The alcohol solvents studied were 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 2-propanol, 2-butanol, 2-methyl-1-propanol and 3-methyl-1-butanol. Results of these measurements were used to test a mathematical representation based on the combined nearly ideal binary solvent (NIBS)/Redlich–Kister equation. For the eight systems studied, the combined NIBS/Redlich–Kister equation was found to accurately describe the experimental data, with an average absolute deviation between the measured and back-calculated values being approximately ±0.4%.

Determination of Abraham model solute descriptors for 4-tert-butylbenzoic acid from experimental solubility data in organic mono-solvents

ABSTRACT Mole fraction solubilities are determined at 298 K for 4-tert-butylbenzoic acid dissolved in 11 different alcohols (1-butanol, 2-butanol, ethanol, 1-heptanol, 1-hexanol, 2-methyl-1-propanol, 2-methyl-2-propanol, 3-methyl-1-butanol, 1-pentanol, 1-propanol, and 2-propanol), in three different alkoxyalcohols (2-butoxyethanol, 2-ethoxyethanol, and 2-methoxyethanol), in five different alkyl alkanoates (butyl acetate, ethyl acetate, methyl acetate, pentyl acetate, and propyl acetate), in one cyclic ether (1,4-dioxane) and in two different alkanenitriles (acetonitrile and propanenitrile). Results of the experimental solubilities are used to calculate Abraham model solute descriptors for the monomeric form of 4-tert-butylbenzoic acid. The calculated Abraham model solute descriptors back-calculated the observed solubility data to within 0.079 log units.