Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures

Neima Brauner; Mordechai Shacham; Roumiana P. Stateva; Georgi St. Cholakov

doi:10.1016/S1570-7946(09)70012-4

Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures

Neima Brauner, Mordechai Shacham, Roumiana P. Stateva, Georgi St. Cholakov

Department of Chemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

We have recently developed several new methods for property prediction to complement the traditional group contribution techniques, asymptotic behavior correlations and Quantitative Structure-Property Relationships (QSPR). These methods include the Quantitative Structure-Structure Property Relationship (QS2PR), the shortcut QS2PR method (SC-QS2PR) and the targeted QSPR method (TQSPR). The main effort has been directed so-far to prediction of constant, pure component properties, while very few attempts of predicting phase equilibrium related properties are documented in the literature. In this paper we report on the use of the QS2PR and SC-QS2PR methods for predicting binary interaction parameters for the Peng-Robinson equation of state, and vapor pressures at various temperatures.

Original language	English
Title of host publication	19th European Symposium on Computer Aided Process Engineering
Editors	Jacek Jezowski, Jan Thullie
Pages	69-74
Number of pages	6
DOIs	https://doi.org/10.1016/S1570-7946(09)70012-4
State	Published - 26 Jun 2009

Publication series

Name	Computer Aided Chemical Engineering
Volume	26
ISSN (Print)	1570-7946

Keywords

Molecular structure
Phase equilibria
Property prediction
QSPR

ASJC Scopus subject areas

General Chemical Engineering
Computer Science Applications

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10.1016/S1570-7946(09)70012-4

Cite this

Brauner, N., Shacham, M., Stateva, R. P., & St. Cholakov, G. (2009). Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures. In J. Jezowski, & J. Thullie (Eds.), 19th European Symposium on Computer Aided Process Engineering (pp. 69-74). (Computer Aided Chemical Engineering; Vol. 26). https://doi.org/10.1016/S1570-7946(09)70012-4

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title = "Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures",

abstract = "We have recently developed several new methods for property prediction to complement the traditional group contribution techniques, asymptotic behavior correlations and Quantitative Structure-Property Relationships (QSPR). These methods include the Quantitative Structure-Structure Property Relationship (QS2PR), the shortcut QS2PR method (SC-QS2PR) and the targeted QSPR method (TQSPR). The main effort has been directed so-far to prediction of constant, pure component properties, while very few attempts of predicting phase equilibrium related properties are documented in the literature. In this paper we report on the use of the QS2PR and SC-QS2PR methods for predicting binary interaction parameters for the Peng-Robinson equation of state, and vapor pressures at various temperatures.",

keywords = "Molecular structure, Phase equilibria, Property prediction, QSPR",

author = "Neima Brauner and Mordechai Shacham and Stateva, {Roumiana P.} and {St. Cholakov}, Georgi",

year = "2009",

month = jun,

day = "26",

doi = "10.1016/S1570-7946(09)70012-4",

language = "English",

isbn = "9780444534330",

series = "Computer Aided Chemical Engineering",

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editor = "Jacek Jezowski and Jan Thullie",

booktitle = "19th European Symposium on Computer Aided Process Engineering",

}

Brauner, N, Shacham, M, Stateva, RP & St. Cholakov, G 2009, Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures. in J Jezowski & J Thullie (eds), 19th European Symposium on Computer Aided Process Engineering. Computer Aided Chemical Engineering, vol. 26, pp. 69-74. https://doi.org/10.1016/S1570-7946(09)70012-4

Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures. / Brauner, Neima; Shacham, Mordechai; Stateva, Roumiana P. et al.
19th European Symposium on Computer Aided Process Engineering. ed. / Jacek Jezowski; Jan Thullie. 2009. p. 69-74 (Computer Aided Chemical Engineering; Vol. 26).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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T1 - Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures

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AU - St. Cholakov, Georgi

PY - 2009/6/26

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AB - We have recently developed several new methods for property prediction to complement the traditional group contribution techniques, asymptotic behavior correlations and Quantitative Structure-Property Relationships (QSPR). These methods include the Quantitative Structure-Structure Property Relationship (QS2PR), the shortcut QS2PR method (SC-QS2PR) and the targeted QSPR method (TQSPR). The main effort has been directed so-far to prediction of constant, pure component properties, while very few attempts of predicting phase equilibrium related properties are documented in the literature. In this paper we report on the use of the QS2PR and SC-QS2PR methods for predicting binary interaction parameters for the Peng-Robinson equation of state, and vapor pressures at various temperatures.

KW - Molecular structure

KW - Phase equilibria

KW - Property prediction

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BT - 19th European Symposium on Computer Aided Process Engineering

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Prediction of Phase Equilibrium Related Properties by Correlations Based on Similarity of Molecular Structures

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