Quantitative structure properties relationship for deep eutectic solvents using Sσ-profile as molecular descriptors

By Tarek Lemaoui, N. Hammoudi, I. Alnashef, M. Balsamo, A. Erto, B. Ernst, Yacine Benguerba. Journal of Molecular Liquids, 2020

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Abstract Computer assisted Quantitative Structure Property Relationship (QSPRs) has proven to be an accurate, reliable and cost-effective method for predicting the physicochemical properties of DESs, via a set of molecular descriptors. In this work, experimental data on the properties of DESs at different temperatures were taken from different bibliographic sources. The Conductor like Screen Model for Real Solutions (COSMO-RS) was used to predict the thermodynamic properties of DESs. A modeling analysis was conducted in order to provide a model for the prediction of specific DESs properties, such as viscosity density, etc. The used methodology allowed achieving reliable results as all the models showed high regression performances. The corresponding model parameters were determined and an analysis of variance allowed identification of the most significant factors of the retrieved models. Finally, an independent set of experimental data relevant to the modelled physical properties of DESs was used to test the obtained models. In most cases, there was a good agreement between the experimental and predicted values of the investigated properties.

Subfields: Catalysis, Filtration and Separation, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/923df6f93a5509e215fb0de4fd75b376babef43e