Abraham model correlations for enthalpies of solvation of organic solutes dissolved in N,N-Dimethylacetamide, 2-butanone and tetrahydrofuran (UPDATED) at 298.15 K

Calculation of Abraham model L-descriptor and standard molar enthalpies of vaporization and sublimation for C9 - C26 mono-alkyl alkanes and polymethyl alkanes

“…Abraham model correlations are available for predicting the enthalpies of solvation of solutes in several common organic solvents as well. [45][46][47][48][49][50][51][52][53][54][55] Each of our published Abraham model correlations uses the same set of solute descriptors for a given compound, irrespective of the property being predicted.…”

“…A complete set of solute descriptors enables one to estimate a large number of physicochemical and thermodynamic properties using published Abraham model correlations. To date we have reported mathematical expressions for predicting log K and log P values for solutes dissolved in both traditional molecular organic solvents [39][40][41][42][43] and ionic liquid solvents, [64][65][66][67][68][69][70][71][72][73] molar solubility ratios, [39][40][41][42][43] blood-to-body tissue/fluid partition coefficients, [74][75][76][77][78] Draize scores and eye irritation thresholds, [79][80][81] enthalpies of solvation, [45][46][47][48][49][50][51][52][53][54][55] lethal median concentrations of organic compounds towards fish and other aquatic organisms, [82][83][84][85] nasal pungency, 79,[86]…”

Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data

“…describes solute transfer into a condensed phase from the gas phase. Specific properties that have been successfully described include partition coefficients [20][21][22], molar solubility ratios [19,23,24], aquatic toxicities [25][26][27], nasal pungencies [28], gas-liquid chromatographic and HPLC retention data [18,[29][30][31][32][33], Draize scores and eye irritation thresholds [34,35], human and rat intestinal adsorption data [36,37], human skin permeability [38,39], infinite dilution activity coefficients [40,41], molar enthalpies of solvation [42][43][44], standard molar vaporization [45] and sublimation [46] at 298 K, vapor pressures [47], and limiting diffusion coefficients [48,49]. Unlike many of the QSPRs that have been proposed in the published chemical and engineering literature, Equations ( 1) and ( 2) are based upon a fundamental understanding of how molecules interact in solution.…”

Calculation of Abraham model L-descriptor and standard molar enthalpies of vaporization for linear C7-C14 alkynes from gas chromatographic retention index data

“…The model has been shown to provide reasonably accurate predictions for a wide range of solute transfer processes. Specific solute properties, SP, for which predictive expressions have been reported include: the logarithms of the water-to-organic solvent and gas-to-organic solvent partition coefficients, log P and log K, [1][2][3][4][5][6][7] logarithms of blood-to-body tissue/fluid partition coefficients, log Pblood/tissue, [8][9][10][11][12] logarithms of the median lethal concentration of various organic compounds to aquatic organisms, log LC50, [13][14][15][16] enthalpies of solvation of organic vapors and inorganic gases in organic solvents, ∆Hsolv, [17][18][19][20][21][22][23][24][25][26][27] logarithms of molar solubility ratios, [28][29][30][31] isothermal gas chromatographic retention factors and retention indices, RI, Draize eye scores and eye irritation thresholds, [32][33][34] nasal pungency, 32,[35][36][37] skin permeabilities, 38,39 and several other biological response solute properties. 40,41 More recently, the model was successfully extended to the p...…”