A predictive quantitative structure-property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids: Part 1. The linear approach

摘要

Glass transition temperature is one of the main criteria for the evaluation of the potential options for electrolyte application. Originally, in this communication, the attention was focused on the prediction of glass transition temperature of 1,3-dialkyl imidazolium ionic liquids which could be considered as potential future electrolytes. For this purpose, the quantitative structure-property relationship (QSPR) method is employed to develop two models for the determination of glass transition temperature. In part I of this study, genetic function approximation is applied for model's parameter selection (molecular descriptors) and developing a linear QSPR model. The linear model tested by several validation techniques, and its stability is completely approved. The model predicts the experimental values with satisfactory results quantified by following statistical parameters: absolute average deviations (AAD): 2.68%, squared correlation coefficient: 0.91 and root mean square: 5.717 K.