Abraham model correlations for enthalpies of solvation of organic solutes dissolved in methyl acetate and octane
TL;DR: In this article, the enthalpies of solvation for 63 compounds dissolved in methyl acetate and 67 compounds in octane were assembled from the published literature and it was shown that an Abra...
Abstract: Data have been assembled from the published literature on the enthalpies of solvation for 63 compounds dissolved in methyl acetate and for 67 compounds dissolved in octane. It is shown that an Abra...
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TL;DR: In this article, the experimental and back-calculated molar enthalpies of vaporization data at 298.15 K have been compiled from the chemical and engineering literature for 703 liquid organic and organometallic compounds.
22 citations
TL;DR: In this paper, the experimental enthalpy of solution data and excess molar entropy of mixing data have been compiled from the chemical and engineering literature for systems containing N,N-dimethylacetamid.
Abstract: Published experimental enthalpy of solution data and excess molar enthalpy of mixing data have been compiled from the chemical and engineering literature for systems containing N,N-dimethylacetamid...
17 citations
TL;DR: In this paper, the enthalpies of solutes dissolved in three amide solvents were derived for infinite dilution solutes, including 2-propanol, ethylene glycol, 1,3-butanediol and 1,4-butane.
13 citations
01 Jan 2017
TL;DR: In this paper, a gas chromatographic headspace analysis method was used to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15
Abstract: A gas chromatographic headspace analysis method was used to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K. Solubilities were also determined at 298.15 K for 23 crystalline nonelectrolyte organic compounds in triethylene glycol based on spectroscopic absorbance measurements. The experimental results of the headspace chromatographic and spectroscopic solubility measurements were converted to gas-to-triethylene glycol and water-to-triethylene glycol partition coefficients, and molar solubility ratios using standard thermodynamic relationships. Expressions were derived for solute transfer into triethylene glycol by combining our measured experimental values with published literature data. Mathematical correlations based on the Abraham model describe the observed partition coefficient and solubility data to within 0.16 log10 units (or less).
12 citations
TL;DR: In this article , the Abraham model was used to predict the solubility of 4,5-dihydroxyanthraquinone-2-carboxylic acid.
Abstract: Published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character are used to calculate the Abraham model solute descriptors. Calculated descriptor values suggest that 4,5-dihydroxyanthraquinone-2-carboxylic acid engages in intramolecular hydrogen formation between the two phenolic hydrogens and the proton acceptor sites (the lone electron pairs) on the neighboring quinone oxygen atom. Our study further shows that existing group contribution and machine learning methods provide rather poor estimates of the experimental-based solute descriptors of 4,5-dihydroxyanthraquinone-2-carboxylic acid, in part because the estimation methods to not account for the likely intramolecular hydrogen-bonds. The predictive aspect of the Abraham model is illustrated by predicting the solubility of 4,5-dihydroxyanthraquinone-2-carboxylic acid in 28 additional organic mono-solvents for which experimental data does not exist.
11 citations
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1,896 citations
TL;DR: It is concluded that for processes that entail transfer of a solute from one phase to another, only a small number of solute descriptors is needed to provide a reasonably accurate analysis of the process.
832 citations
TL;DR: In this paper, it was shown that the use of the McGowans characteristic volume, Vx, is equivalent to using Leahy's computer-calculated intrinsic volumes, V1, for the cavity term mV/100, for 209 gaseous, liquid, and solid solutes.
Abstract: In the correlation of reversed-phase liquid chromatography capacity factors through the equation,
$$\log k' = log k'_0 + mV/100 + s\pi _2^* + b\beta _2 + a\alpha _2 $$
the use of McGowans characteristic volume, Vx, which can be trivially calculated, is entirely equivalent to the use of Leahy's computer-calculated intrinsic volumes, V1, for the cavity term mV/100. It is shown that for 209 gaseous, liquid, and solid solutes, the two sets of volumes are related through the equation,
$$V_1 = 0.597 + 0.6823 V_x $$
with a standard deviation of only 1.24cm3 mol−1, and a correlation coefficient of 0.9988.
765 citations
TL;DR: Linear regression models require only two SPV for adequate estimation of regression coefficients, standard errors, and confidence intervals.
739 citations
"Abraham model correlations for enth..." refers background in this paper
...generally requires about 30 experimental data points [133,134]....
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379 citations