Prediction of gas to water partition coefficients from 273 to 373K using predicted enthalpies and heat capacities of hydration

Modeling the temperature dependence of the Henry's law constant of organic solutes in water

“…There are also linear additive correlations available in the literature for estimating H ci or the air-water partition coefficient, K aw (an analog to H ci ) at near-ambient conditions. Published H ci models use group or bond contributions [6,7], solvatochromic parameters [8,9], and topological descriptors [10,11]. Solute descriptors compiled by Goss [8] and Abraham and Acree [9] permit the estimation of H ci for various chemical classes from 273 to 318 K and 273 to 373 K, respectively.…”

Deduction of Physicochemical Properties from Solubilities: 2,4-Dihydroxybenzophenone, Biotin, and Caprolactam as Examples

“…It should be pointed out that the coefficients for partition coefficients in Table 1 refer specifically to 298 K, and hence our predictions of these partition coefficients and the corresponding solubilities also refer to 298 K. However, the obtained descriptors can be used in equations for processes at any temperature. For example, the descriptors in Table 5 can be used to predict solubility in water from 273 K to 573 K. 21,22 ■ AUTHOR INFORMATION Corresponding Author *E-Mail: m.h.abraham@ucl.ac.uk.…”

Limiting activity coefficients of 1-chlorobutane in water and in aqueous solutions of substances involved in synthesis of ionic liquids

“…(5) employing an estimated value ofC E,∞ P,1 and then the remaining parameters A and B were fitted to available ∞ 1 data as in route I. The infinite dilution partial molar excess heat capacityC E,∞ P,1 needed for route II was estimated by two methods, the group contribution method of Cabani et al [26] and the Linear Free Energy Relationship (LFER) of Abraham et al [27,28]. These methods yield, respectively, the limiting partial molar heat capacity and the hydration heat capacity at 298.15 K which were then converted toC E,∞ P,1 using experimental heat capacities of 1-chlorobutane in ideal gas [9] and/or pure liquid states [9].…”