A predictive quantitative structure–property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids

Thermal Behaviour of Pure Ionic Liquids

“…Some QSPR-based models for predicting the Tg of ILs have been reported in the literature. Many of them were developed for predicting the glass transition temperature of one family of ILs such as ammonium [39] or 1,3-dialkylimidazolium [40,41]. In these cases, the Tg is calculated as the sum of the contribution of the anion and the cation, and their corresponding descriptors are included in T g,a and T g,c terms:…”

An enhanced group-interaction contribution method for the prediction of glass transition temperature of ionic liquids

“…He reported an average absolute relative deviation (AARD) of 5% between predicted and experimental data for 250 ionic liquids. Better model performances (AARD of 1.98% for 73 ILs, 1.38% for 109 ILsand2.68% for 109 ILs) were reported by Mirkhani et al [25], Mousavisafavi et al [26] and Mousavisafavi et al [27] respectively.…”

Predicting the glass transition temperature of ionic liquids by the quantitative structure property relationship method using a topological index

“…The TI is defined as: (17) where λ Ca,i and λ An,i are the eigenvalues of TMs from cation and anion, respectively.…”

“…Mirkhani et al [15] developed a Quantitative Structure-Property Relationship (QSPR) model to predict glass transition temperature for 73 ammonium based ILs (R 2 -0.987, AARD-1.98%). Mousavisafavi employed a QSPR method to develop liner (R 2 -0.91, AARD-2.68%) [16] and nonlinear (R 2 -0.97, AARD-1.38%) [17] models for the glass transition temperature for 109 1,3-dialkyl imidazolium ILs. These models are quite accurate, while they are limited to one kind of ILs.…”