Group-Contribution Estimation of the Critical Properties of Hydrocarbons

Skander, N.; Chitour, C. E.

doi:10.2516/ogst:2007031

Cited by 4 publications

(4 citation statements)

References 2 publications

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“…Group contribution (GC) method is the most widely used and studied by many scientists − because of its advantages of simple form and convenient calculation. It should be pointed out that the isomers have the same or almost the same groups, making the conventional GC method relatively backward in predicting research because it cannot distinguish isomers and ignores interactions between bonds.…”

Section: Introductionmentioning

confidence: 99%

“…Xu et al , considered the specific position of a group in the molecule and developed a group vector space method for estimating the T c of organic compounds, which showed significant improvements in accuracy and applicability compared to the conventional GC methods. In addition, some new methods − based on the GC method, such as position GC method − and element and chemical bond method, were successively proposed. It should be emphasized that position GC method has been successfully applied in calculating critical properties, which solved the difficult problem of failing to distinguish isomers.…”

Section: Introductionmentioning

confidence: 99%

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The New Method for Correlation and Prediction of Thermophysical Properties of Fluids. Critical Temperature

Zuo²,

et al. 2017

J. Chem. Eng. Data

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On the basis of the linear free energy relationships theory and thermodynamics formulas, a new method predicting critical temperature (T c) of pure fluids is proposed for the first time. Sixteen homologues of 616 substances have been regressed and correlation equations between T c and molecular descriptors are obtained. The mean relative deviations of the 16 equations are from 0.01% to 2.73%, and most of them are under 2%. In addition, the squared correlation coefficients are from 0.90 to 0.98. Moreover, the equations are tested through cross-validation by the leave-one-out procedure and most of the squared correlation coefficients are greater than 0.90. The results reveal that the equations exhibit better effect with simple form of equation, high prediction accuracy, and definitude theory meaning. This study successfully combines macroscopic physical properties of fluids with their molecular microstructure and breaks through the experimental or theoretical application scope, perfecting calculation of critical temperature for pure liquids.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The New Method for Correlation and Prediction of Thermophysical Properties of Fluids. Critical Temperature

Zuo²,

et al. 2017

J. Chem. Eng. Data

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“…Parmi elles, nous citons: ‐Les équations de Chen et de Vetere ‐Les équations de Skander et Chitour en utilisant la méthode de contribution de groupes. ‐Les équations de Skander et al en fonction du nombre de groupements ‐CH 2 ‐ pour des familles d'hydrocarbures homologues:

Δ Hv = a + b / true[1 + {true(\frac{N_{c}}{c} true)}^{d} true]

a, b, c, et d sont des constantes dont les valeurs ont été déterminées dans le cas des n ‐paraffines, des n ‐alkylcyclohexanes et des n ‐alkylbenzènes. ‐Liu en 2001 a proposé une nouvelle méthode pour la prédiction de l'enthalpie de vaporisation des liquides purs. ‐Meyra et al ont suggéré l'expression suivante pour calculer ΔH vap :

Δ {normalH}^{vap} = Δ {normalH}_{normalT}^{vap} {true[\frac{T_{normalC} - T}{T_{C} - T_{t}} true]}^{Z_{c}^{2} true[true({normalT}_{normalC} - T true) true/ true(T_{C} - T_{t} true) true] + Z_{c}}

avec T t est la température au point triple et Zc c'est le rapport critique universel.…”

Section: Introductionunclassified

Prédiction de l'enthalpie et de l'entropie de vaporisation normale par la méthode de contribution de groupes avec interactions des hydrocarbures purs, mélanges simples et fractions pétrolières

et al. 2015

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The objective of this study is the establishment of new correlations based on the principle of contribution of groups with intramolecular interactions for the prediction of the enthalpy of normal vaporization, and the entropy of normal vaporization of pure hydrocarbons belonging to various families : n‐paraffins, iso‐paraffins, alkenes, aromatics, and naphthenes. We compared our correlation to the other methods in the literature and obtained a good reliability. We tested these new correlations on mixtures of pure substances of known compositions. We have also tried our correlation with light, average, and heavy oil fractions. The results obtained are acceptable compared to the literature.

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“…To overcome these limitations, some sophisticated GC methods have been reported in later literature, such as Marrero and Gani (2001); and Lymperiadis et al (2008). More recently, great progresses have been made, some of them extend the methods to biomolecules (Valderrama and Alvarez, 2006; Skander and Chitour, 2007).…”

Section: Introductionmentioning

confidence: 99%

Critical properties prediction based on a quartic equation of state

Zang¹,

Zhu²,

Liu³

2010

Can J Chem Eng

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A quartic equation of state (EOS) [Yun et al., Fluid Phase Equilibr. 2001; 187-188: 275-298] is used for predicting critical properties of pure substances. Parameters in the EOS are rewritten as functions of temperature (T in K), and there are totally eleven substance-specific constants in the functions for each substance. Data of few experimental points including saturated vapour pressure, saturated liquid molar volume and evaporation enthalpy at some temperatures are required in this study to determine the substance-specific constants in the EOS, while the knowledge of molecular structure is not necessary. (2001)) est utilisée pour prédire les propriétés critiques des substances pures. Les paramètres de l'équation d'état sont réécrits comme des fonctions de la température (T, en K) et il y a un total de onze constantes propres aux substances dans les fonctions pour chaque substance. Les données de quelques points expérimentaux comprenant la pression de vapeur saturante, le volume molaire de la solution saturée et l'enthalpie d'évaporationà certaines températures sont requises dans cetteétude dans le but de déterminer les constantes propres aux substances dans l'équation d'état, alors que la connaissance de la structure moléculaire n'est pas nécessaire.

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Group-Contribution Estimation of the Critical Properties of Hydrocarbons

Cited by 4 publications

References 2 publications

The New Method for Correlation and Prediction of Thermophysical Properties of Fluids. Critical Temperature

The New Method for Correlation and Prediction of Thermophysical Properties of Fluids. Critical Temperature

Prédiction de l'enthalpie et de l'entropie de vaporisation normale par la méthode de contribution de groupes avec interactions des hydrocarbures purs, mélanges simples et fractions pétrolières

Critical properties prediction based on a quartic equation of state

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