Correlation and comparison of the infinite dilution activity coefficients in aqueous and organic mixtures from a modified excess Gibbs energy model

QSPR analysis of infinite dilution activity coefficients of chlorinated organic compounds in water

“…As the residuals are distributed on both sides of the zero line, one may conclude that there is no systematic error in the model development. The mean relative error calculated from the present QSPR model for the whole dataset is 4.8%, which is much better than that from the modified-UNIFAC model (10.8%) [9,12] and is slightly improved as compared with that from the existing QSPR equation based on quantum-chemical descriptors for the same dataset (6.1%) [15]. The following statistical parameters were obtained for the test set, which obviously satisfy the generally accepted condition and thus demonstrate the predictive power of the present model: According to the t-test (in Table 3), the first important descriptor in Eq.…”

“…Many predictive methods have been reported, including group contribution methods (e.g. ASOG [4,5], UNIFAC [2,6] and diverse modified UNI-FAC versions [7][8][9]), methods derived from the regular solution theory [10], linear salvation energy relationships (LSER) [11], modified excess Gibbs energy model [12], and free energy perturbation simulations [13]. However, predictions from group contribution methods are highly dependent on the quality of the structural parameters that are developed from experimental data, and do not work well for aqueous systems where the variation of ∞ is quite large.…”

Activity coefficients at infinite dilution of organic solutes in the ionic liquid, methyl(trioctyl)ammonium thiosalicylate, [N1888][TS] by gas–liquid chromatography at T=(303.15, 313.15, and 323.15)K

“…It still finds wide spread applicability in a contemporary sense for the determination of activity coefficients at infinite dilution [12]. These are key parameters for the characterization of the solution properties of liquid mixtures, the development of G E models, and the design of separation processes [13][14][15]. Activity coefficient values at infinite dilution for organic solutes of interest to be separated in the potential solvent allows for a judicious screening of the feasibility of the solvent for use in the separation process.…”

“…Plot of ln c 1 13 for [N1888][TS] versus 1/T for 1-alkenes and 1-alkynes: (Ç) 1-pentene; (d) 1-hexene; (N) 1-octene; (Â) 1-pentyne; (j) 1-hexyne; (+) 1-octyne.benzene mixture at T = 323 15. K, has been investigated.…”

Calculation of Solid Solubility of Complex Molecules in Supercritical Carbon Dioxide using a Solution Model Approach

“…It was demonstrated that the AD model yielded good agreement with the molecular simulation data, especially at infinite dilution or high-density condition. With an improved expression for the local composition, a modified excess Gibbs free energy model (m-AD model) was derived in our previous study [1]. Satisfactory results of the infinite dilution activity coefficients on aqueous and organic mixtures were reported using the m-AD model.…”