[article] 
inIndustrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7388–7399

Titre :	Thermochemical and Ab initio studies of biodiesel fuel surrogates : 1,2,3-propanetriol triacetate, 1,2-ethanediol diacetate, and 1,2-ethanediol monoacetate
Type de document :	texte imprimé
Auteurs :	Sergey P. Verevkin, Auteur ; Vladimir N. Emel'yanenko, Auteur ; Alexey V. Tkachev, Auteur
Année de publication :	2009
Article en page(s) :	pp. 7388–7399
Note générale :	Chemical engineering
Langues :	Anglais (eng)
Mots-clés :	Ethanediol acetate Propanetriol Biodiesel FuelAb initio calculations
Résumé :	This work has been undertaken to obtain new thermochemical data for ethanediol and propanetriol acetates and to improve the group contribution methodology for the prediction of the thermodynamic properties of compounds relevant to biodiesel. Standard molar enthalpies of formation in the gaseous state of a series of 1,2-ethanediol monoacetate, 1,2-ethanediol diacetate, and 1,2,3-propanetriol triacetate have been obtained from combustion calorimetry and results from the temperature dependence of the vapor pressure measured by the transpiration method. To verify the experimental data, ab initio calculations of all compounds have been performed. Enthalpies of formation derived from the Gaussian 03 second-order Møller−Plesset (G3MP2) method are in good agreement with the experimental results. The strength of the hydrogen bond in 1,2-ethanediol monoacetate and in 1,2-ethanediol have been obtained using ab initio calculations and the group additivity method.
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie900308u

[article] Thermochemical and Ab initio studies of biodiesel fuel surrogates : 1,2,3-propanetriol triacetate, 1,2-ethanediol diacetate, and 1,2-ethanediol monoacetate [texte imprimé] / Sergey P. Verevkin, Auteur ; Vladimir N. Emel'yanenko, Auteur ; Alexey V. Tkachev, Auteur . - 2009 . - pp. 7388–7399.
Chemical engineering
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7388–7399

Mots-clés :	Ethanediol acetate Propanetriol Biodiesel FuelAb initio calculations
Résumé :	This work has been undertaken to obtain new thermochemical data for ethanediol and propanetriol acetates and to improve the group contribution methodology for the prediction of the thermodynamic properties of compounds relevant to biodiesel. Standard molar enthalpies of formation in the gaseous state of a series of 1,2-ethanediol monoacetate, 1,2-ethanediol diacetate, and 1,2,3-propanetriol triacetate have been obtained from combustion calorimetry and results from the temperature dependence of the vapor pressure measured by the transpiration method. To verify the experimental data, ab initio calculations of all compounds have been performed. Enthalpies of formation derived from the Gaussian 03 second-order Møller−Plesset (G3MP2) method are in good agreement with the experimental results. The strength of the hydrogen bond in 1,2-ethanediol monoacetate and in 1,2-ethanediol have been obtained using ab initio calculations and the group additivity method.
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie900308u