Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
690605 | Journal of the Taiwan Institute of Chemical Engineers | 2015 | 16 Pages |
Abstract
In this communication, a reliable Quantitative StructureâProperty Relationship (QSPR) model is developed to predict the refractive indices, nD, of ionic liquids at different temperatures. A dataset comprising 931 experimental data values of refractive index (λ = 589 nm) for 97 ionic liquids (extracted from the NIST Standard Reference Database) was used to develop and evaluate the model (80% of the data used as a training set and 20% as a test set). In this study, the effects of both anions and cations are considered in the development of the model. Genetic function approximation (GFA) is applied to select the model parameters (molecular descriptors) and develop a linear QSPR model. Statistical analysis of the performance of the model with respect to the dataset indicates an average absolute relative deviation (AARD%) of 0.51, a coefficient of determination (R2) of 0.935, and a root mean square of error (RMSE) of 1.07 Ã 10â2.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Process Chemistry and Technology
Authors
Mehdi Sattari, Arash Kamari, Amir H. Mohammadi, Deresh Ramjugernath,