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Molecules 2018, 23(5), 1224; https://doi.org/10.3390/molecules23051224

Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

1
Department of Chemistry, University of Basel, 4003 Basel, Switzerland
2
Department of Chemistry, University of North Texas, Denton, TX 76203, USA
*
Author to whom correspondence should be addressed.
Received: 16 April 2018 / Revised: 16 May 2018 / Accepted: 17 May 2018 / Published: 20 May 2018
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Abstract

The calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method, is presented. The refinement consists of the complete breakdown of the molecules into their constituting atoms, further distinguishing them by their immediate neighbour atoms and bond constitution. The evaluation of the atom-groups’ contributions was carried out by means of a fast Gauss-Seidel fitting method, founded upon the experimental data of 1893 compounds from literature. The result has been tested for plausibility using a 10-fold cross-validation (cv) procedure. The direct calculation and the cv test proved the applicability of the present method by the close similarity and excellent goodness of fit R2 and Q2 of 0.9039 and 0.8823, respectively. The respective standard deviations are ±1.99 and ±2.16 dyn/cm. Some correlation peculiarities have been observed in a series of ordinary and ionic liquids with homologous alkyl chains, as well as with di- and trihydroxy-groups-containing liquids, which have been discussed in detail, exhibiting the limit of the present method. View Full-Text
Keywords: group-additivity method; surface tension group-additivity method; surface tension
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Naef, R.; Acree, W.E. Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method. Molecules 2018, 23, 1224.

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