A simple group contribution correlation for modeling the surface tension of pure ionic liquids

Extensive Databases and Group Contribution QSPRs of Ionic Liquid Properties. 3: Surface Tension

“…As can be noted, the scatter of data points resulted from both of the tested models is substantially larger compared to the 40 and Shang, 36 respectively, so that much higher compared to the 5.3% obtained from GC-LSSVM model proposed in this paper. It should be noted that not all of the ILs considered in this work were represented by the model of Shang et al 36 because this method uses some element-specific parameters, which are unavailable for some elements composing several anions, in particular metal complexes.…”

“…First, the extensive compilation of temperature-dependent σ is presented, revised, and reduced for modeling. Then, two-stage calculation protocol (accounting separately for effects of chemical structure and temperature on σ), IL representation GC scheme as well as computational methods and statistical treatment methods proposed previously 50,51 comprehensive comparative analysis is presented in the case of the models of Shang et al 36 and Shahsavari et al, 40 as those methods can be applied to the entire experimental dataset used in this work.…”

“…Nevertheless, in the case of two methods, namely, the models of Shahsavari et al 40 and Shang et al, 36 applying them to the entire database was readily feasiblethe models incorporate atomic composition and molecular two-dimensional (2D) graph-based descriptor, which are relatively easily calculable, for instance on the basis on the SMILES code of an IL. The results of the application of the two mentioned models are depicted in Figure 9; all of the calculated data can be found in the Microsoft Excel spreadsheet provided in the Supporting Information.…”

“…It should be noted that not all of the ILs considered in this work were represented by the model of Shang et al 36 because this method uses some element-specific parameters, which are unavailable for some elements composing several anions, in particular metal complexes. Furthermore, the model of Shahsavari 40 incorporates a limited range of atom types as well. Therefore, one should use this model with a special care for ILs composed of not implemented atoms.…”

Corresponding-States Model for the Correlation and Prediction of the Surface Tension of Silanes

“…On the other hand, the most common semiempirical correlations used are those based on the corresponding-states principle, the chemical or physical group contributions, or the quantitative structure–property relationships. ,− Thus, models based on the corresponding-state principle show a possible universal behavior of different kinds of fluids. ,− Others are multiple-parameter correlations such as the van der Waals type model, the Weibull type model, and some others . The group contribution method has been used to study the properties of surface tension of alkanes, hydrocarbons, and ionic liquids, − etc. Recently, artificial neural networks have been successfully developed for the calculation of surface tension of different kinds of fluids. ,, In the case of pure silanes, Di Nicola et al have proposed a correlation for the surface tension as a function of liquid viscosity data.…”