DISQUAC Predictions on Thermodynamic Properties of Ternary and Higher Multicomponent Mixtures. 3. Results for HE of Ternary Mixtures Containing One Alcohol, One Polar Compound, and O
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- 作者：Juan Antonio Gonzá ; lez ; Ismael Mozo ; Isaí ; as Garcí ; a de la Fuente ; and José ; Carlos Cobos
- 刊名：Industrial & Engineering Chemistry Research
- 出版年：2004
- 出版时间：November 10, 2004
- 年：2004
- 卷：43
- 期：23
- 页码：7622 - 7634
- 全文大小：158K
- 年卷期：v.43,no.23(November 10, 2004)
- ISSN：1520-5045
文摘
DISQUAC predictions on molar excess enthalpies, HE, are shown for a set of 67 ternary mixturesformed by one alcohol, one active compound (not self-associated), and one hydrocarbon; twoalkanols and one hydrocarbon; two alkanols and one polar compound; or three alkanols.DISQUAC provides reliable predictions on HE (
8%) for the ternary mixtures considered usingbinary interaction parameters only, i.e., neglecting ternary interactions. Differences betweenexperimental results and theoretical calculations are of the same order for the ternary mixturesand for the constituent binaries. On the other hand, predictions are practically independent ofthe mixture compounds or of the number of contacts present in the solution. The poorer resultsare obtained for systems with a binary that shows strongly negative deviations from Raoult'slaw. A systematic comparison between DISQUAC results and those from the Dortmund UNIFACmodel is presented. DISQUAC improves UNIFAC predictions, as well as those from ERAS for1-alkanol + oxaalkane + alkane mixtures. More complex association models yield results thatare similar to those from DISQUAC. Therefore, DISQUAC should be applied when the interactionparameters used are available. The interaction parameters used are valid for the description ofthe thermodynamic properties of binary mixtures (vapor-liquid, solid-liquid, and liquid-liquidequilibria, HE, and the molar excess heat capacity at constant pressure, 
) as well as forpredictions on vapor-liquid equilibria, HE, and 
for ternary mixtures.
8%) for the ternary mixtures considered usingbinary interaction parameters only, i.e., neglecting ternary interactions. Differences betweenexperimental results and theoretical calculations are of the same order for the ternary mixturesand for the constituent binaries. On the other hand, predictions are practically independent ofthe mixture compounds or of the number of contacts present in the solution. The poorer resultsare obtained for systems with a binary that shows strongly negative deviations from Raoult'slaw. A systematic comparison between DISQUAC results and those from the Dortmund UNIFACmodel is presented. DISQUAC improves UNIFAC predictions, as well as those from ERAS for1-alkanol + oxaalkane + alkane mixtures. More complex association models yield results thatare similar to those from DISQUAC. Therefore, DISQUAC should be applied when the interactionparameters used are available. The interaction parameters used are valid for the description ofthe thermodynamic properties of binary mixtures (vapor-liquid, solid-liquid, and liquid-liquidequilibria, HE, and the molar excess heat capacity at constant pressure, ) as well as forpredictions on vapor-liquid equilibria, HE, and for ternary mixtures.