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Prediction of the equivalent alkane carbon number (EACN) of aprotic polar oils with COSMO-RS sigma-moments

Abstract : The Equivalent Alkane Carbon Numbers (EACNs) of 16 aprotic polar hydrocarbon oils are measured by the fish-tail method. These values, supplemented by 54 already reported EACNs of other hydrocarbon oils are used, as a training set, to build up a QSPR model, based on COSMO-RS σ-moments as oil descriptors. It provides a reliable model requiring only three meaningful molecular parameters i.e. the surface area, the overall polarity and the hydrogen bond acceptor strength of the oil. The robustness of this predictive model is verified with a validation set including various polar oils such as esters, ketones, acetates or nitriles. Furthermore the model is also valid to predict EACN values of weakly polar oils, such as, (cyclo)alkenes, terpenes, aromatics, alkynes and chloroalkanes, as well as bifunctional compounds, namely ethyl oleate, terpenic acetates, dialkyldiethers and hexylmethacrylate.
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https://hal.univ-lille.fr/hal-03170570
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Soumis le : mardi 16 mars 2021 - 11:58:39
Dernière modification le : vendredi 10 septembre 2021 - 16:35:23

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Thomas Lukowicz, Estelle Illous, Véronique Rataj, Jean-Marie Aubry. Prediction of the equivalent alkane carbon number (EACN) of aprotic polar oils with COSMO-RS sigma-moments. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Elsevier, 2018, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 536, pp.53-59. ⟨10.1016/j.colsurfa.2017.07.068⟩. ⟨hal-03170570⟩

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