Development of Abraham model expressions for predicting the enthalpies of solvation of solutes dissolved in acetic acid

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

“…The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72]. The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as There is very little published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4. The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72].…”

“…The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72]. The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as well as a compound's blood-to-body fluid/tissue and air-to-body fluid/partition coefficients at 310 K [30][31][32][36][37][38]81,82]. The predicted values are obtained by simply substituting the numerical values of the compound's solute descriptors into previously published Abraham model correlations.…”

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]…”

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...…”