Prediction of The Ionic Conductivity and Viscosity of Ionic Liquids by QSPR Using Descriptors of Group Contribution Type

Abstract

Predictive models for representing the ionic conductivity and viscosity of ionic liquids (ILs) were constructed using a polynomial expansion model, coupled with descriptors of group contribution type. These equations could be applied to cations of alkyl amine, pyrole, piperidine, pyridine, imidazole and pyrazole, with the following anions: TFSI, Br, Cl, PF 6 , BF 4 , CF 3 SO 3 , CF 3 BF 3 , and C 2 F 5 BF 3. To determine coefficients in non-linear equations, genetic algorithms were adapted. Calculated results gave good correlation accuracy of ionic conductivity and viscosity. An examination of the predictive performance was also attempted by comparing the calculated with experimental values not used for the determination of the parameters.

A group contribution method to estimate the viscosity of ionic liquids at different temperatures

“…Also in Table 1, shows another comparison between the proposed GCM, and some QSPR models available in the literature for the estimation of the viscosity of ILs [20][21][22][23][24][25][26][27]. As observed in this table, all QSPR models are applied only to specific ionic liquids and they present a correlation with an R 2 of 0.8 to 0.94.…”

“…However, to the best of the author's knowledge, there is no application for the estimation of the liquid viscosity that includes a heterogeneous set of ILs, such as the one presented here using a simple GCM. Table 1 lists selected applications to estimate viscosity [9,10,[18][19][20][21][22][23][24][25][26][27]. In this work, viscosity of several ILs at different temperatures have been correlated and estimated using an accurate GCM with structural 6groups for the cation-anion parts.…”

A quantitative prediction of the viscosity of ionic liquids using Sσ-profilemolecular descriptors

“…Although the models in the Ref. [6] and [53] present lower overall deviations than the models in this work, their models require more parameters, which will increase the complexity of the models. In addition, most of the reported models can only be used at atmospheric pressure.…”

Viscosity of (C2–C14) 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids in an extended temperature range

“…Furthermore, different correlation and prediction methods currently used for the estimation of the viscosity of pure ionic liquids were also evaluated. A large amount of auxiliary thermodynamic data (vapor pressure [2], enthalpy of vaporization [19], force field parameters [20] and both empirical [21,22] or simulation-based [23] correlations) are available for the [C n mim][Ntf 2 ] family, highlighting again the obvious choice of this family of ionic liquids.…”