Enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran

Abstract

Data have been assembled from the published literature on the enthalpies of solvation for 103 organic vapors and gaseous solutes in 1-propanol and for 86 gaseous compounds in tetrahydrofuran. 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 2.35 kJ/mole and 2.10 kJ/mole for 1-propanol and tetrahydrofuran, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of 1-propanol span a range of 119 kJ/mole. 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 3.5 kJ/mole.

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.…”

The New Method for Correlation and Prediction of Thermophysical Properties of Fluids. Critical Temperature

“…The set of coefficients, c , e , s , a , b , and v in eq are obtained by multiple linear regression analysis. By the LFERs model, many properties for substances can be researched with the known molecular descriptors, and the set of molecular descriptors bears the advantage of distinct significance, wide substance range, simple calculation, and high precision, as proven by many published articles. − …”

Abraham model correlations for solute transfer into 2-ethoxyethanol from water and from the gas phase

“…The first ever established C-H · · · ·Y hydrogen-bond involved the participation of the acidic C-H group in the chloroform molecule. To date we have published correlations for describing the solubility and partitioning behavior of solutes into inert solvents (hexane -hexadecane [2,3], cyclohexane [2], methylcyclohexane [2], and isooctane [4]), into several alkylbenzene [2,5,6] and halobenzene [7] solvents, into several aprotic H-bond acceptor solvents (dibutyl ether [2], diethyl ether [2], diisopropyl ether [8], 1,4-dioxane [9], tetrahydrofuran [9], acetone [10], butanone [10], cyclohexanone [10], methyl acetate [11], ethyl acetate [11], butyl acetate [11], tributyl phosphate [12] and dimethyl sulfoxide [2]), and into several protic alcohol solvents (methanol -decanol [2, 13], 2-propanol [2,14], 2-butanol [2,14], 2-methyl-1-propanol [2,14], 2-methyl-2-propanol [2,14], ethylene glycol [2,15] and propylene glycol [16]) that possess both H-bond donor and Hbond acceptor character. In total we have reported correlations for more than 80 common organic solvents [2], for more than 35 different ionic liquids , and for aqueous micellar sodium dodecylsulfate [38] and aqueous micellar cetyltrimethylammonium bromide [39] solvent media.…”