Title :

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

Author(s) :

Lukowicz, Thomas [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Illous, Estelle [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Nardello-Rataj, Véronique [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Aubry, Jean-Marie [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]

Journal title :

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Volume number :

536

Pages :

53-59

Publisher :

Elsevier

Publication date :

2018-01-05

English keyword(s) :

EACN
Fish-tail temperature
Polar oils
COSMO-RS
Sigma-moments
Effective packing parameter

HAL domain(s) :

Chimie/Chimie organique

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Colloïdes catalyse oxydation (CÏSCO)

Submission date :

2019-09-25T14:37:45Z
2021-03-16T10:58:32Z