A New QSPR Model for Predicting the Densities of Ionic Liquids

Mohanad El-Harbawi, Brahim Belhaouari Samir, Moulay Rachid Babaa, M. I.Abdul Mutalib

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

A new mathematical model for the prediction of ionic liquids (ILs) densities using quantitative structure-property relationship approach is presented. The model was developed based on a data set containing 918 experimentally measured density data for 747 pure ILs which were quoted from Shen et al. (Chem Eng Sci 66:2690-2698, 2011). MATLAB™ software was used in the development of the algorithm, and the code was written based on a combination of multiple linear regression (MLR) method and polynomial equation. The results showed that the model is capable of predicting IL densities with very high accuracy at a correlation of determination value R2 = 99.5 %. The proposed model can be considered comparable to (if not more accurate than) other established models which have been developed using the traditional MLR, polynomial, and artificial neural network methods. In addition, this model is practical, cost-effective and can be used as alternative to experimental measurement of density of ILs.

Original languageEnglish
Pages (from-to)6767-6775
Number of pages9
JournalArabian Journal for Science and Engineering
Volume39
Issue number9
DOIs
Publication statusPublished - Aug 2014

Keywords

  • Density
  • Ionic liquids
  • Mathematical modeling
  • QSPR

ASJC Scopus subject areas

  • General

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