Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Abstract

Data have been assembled on the enthalpies of solvation of 373 compounds in water and 138 compounds in 1-octanol. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 3.68 kJ/mol (water) and 2.66 kJ/mol (1-octanol). The derived correlations provide very accurate mathematical descriptions of the observed enthalpies of solvation, which in the case of water span a range of 150 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions and that the predictive capability of the correlations is better than 4 kJ/mol.

Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations

“…This study continues our combined experimental and theoretical examination of gas-toorganic solvent transfer processes for nonelectrolyte solutes [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19]. Such processes govern chemical separations by gas-liquid chromatography, measurement of solubilities and activity coefficients by inert-gas stripping methods, and the removal and pre-concentration of volatile organic solutes from aqueous analytical samples using headspace single drop micro-extraction methods.…”

“…In previous publications [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] we have developed Abraham model correlations:…”

“…The organic solvents included several saturated hydrocarbons [1,2] and aromatic hydrocarbons [1,3,4], chlorinated alkanes [4][5][6], several primary, secondary and tertiary alcohols [7][8][9][10][11], two dialkyl carbonates [12], one alkyl acetate solvent [13], one dialkyl ether [13] and two cyclic ethers [6,8], as well as several miscellaneous organic solvents [9,14,15]. In each case eqns.…”

Enthalpy of solvation correlations for gaseous solutes dissolved in chloroform and 1,2-dichloroethane based on the Abraham model

“…In recent studies we have developed mathematical correlation equations for predicting the enthalpies of solvation of gaseous solutes in water, ΔH Solv,W , [1] …”

“…To date we have derived correlations for estimating the enthalpies of solvation of gaseous solutes in water, 1-octanol, heptane, hexadecane, cyclohexane, benzene, toluene, carbon tetrachloride, dimethyl sulfoxide and propylene carbonate [1][2][3][4]. Each correlation was based on experimental data for a minimum of 100 organic and inorganic solutes.…”