Sumedha Mehta

Abraham model correlations for solute transfer into tributyl phosphate from both water and the gas phase

Solubilities are reported for acenaphthene, fluoranthene, benzil, 9-fluorenone, trans-stilbene, phenothiazine, 2-methylbenzoic acid, 3-methylbenzoic acid, 4-chlorobenzoic acid, 3-nitrobenzoic acid, 4-nitrobenzoic acid, 3,4-dichlorobenzoic acid, 3,5-dinitrobenzoic acid, 2-chloro-5-nitrobenzoic acid, and 4-chloro-3-nitrobenzoic acid dissolved in tributyl phosphate at 298 K. The experimental solubility data, combined with published infinite dilution activity coefficients and Henry’s law constants, are used to derive Abraham model correlations for predicting molar solubility ratios, gas-to-liquid partition coefficients, and water-to-liquid partition coefficients of organic solutes and inorganic gases dissolved in tributyl phosphate. The derived Abraham model equations describe the measured experimental values to within 0.15 log units or less.

Abraham model correlations for describing solute transfer into ionic liquid solvents: calculation of ion-specific equation coefficients for the 4,5-dicyano-2-(trifluoromethyl)imidazolide anion

Gas-to-ionic liquid (IL) partition coefficients have been compiled from the published literature for solutes dissolved in anhydrous 1-butyl-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)imidazolide, ([BMIm]+[TDI]–), and 3-methyl-N-butylpyridinium 4,5-dicyano-2-(trifluoromethyl)imidazolide, ([3-MBPy]+[TDI]–). The compiled partition coefficients were converted to water-to-IL partition coefficients using the corresponding gas-to-water partition coefficients. Both sets of partition coefficients were analysed using the ion-specific equation coefficient version of the Abraham solvation parameter model. Equation coefficients are determined for the first time for 4,5-dicyano-2-(trifluoromethyl)imidazolide. Mathematical correlations derived from the Abraham model describe the observed gas-to-IL and water-to-IL partition coefficient data to within a standard deviation of 0.07 and 0.11 log units, respectively.

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.

Abraham model correlations describing the solubilising ability of peanut oil

Experimental data have been compiled from the published literature for the logarithm of the gas-to-peanut oil partition coefficient, log K, and for the logarithm of the water-to-peanut oil partition coefficient, log P, for a series of 93 solutes having a wide range of solute polarities and hydrogen-bonding character. The two sets of partition coefficients were correlated with the Abraham solvation parameter model. The derived Abraham model correlations described the experimental log K and log P values within standard deviations of 0.13 and 0.14 log units, respectively. Principal component analysis was used to compare the solvent properties of peanut oil to four other natural oils (olive oil, soybean oil, triolein and oleyl alcohol). Peanut oil was found to be close to olive oil and soybean oil, and quite far away from triolein and oleyl alcohol.