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

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

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-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 languageEnglish
Title of host publication19th European Symposium on Computer Aided Process Engineering
EditorsJacek Jezowski, Jan Thullie
Pages69-74
Number of pages6
DOIs
StatePublished - 26 Jun 2009

Publication series

NameComputer Aided Chemical Engineering
Volume26
ISSN (Print)1570-7946

Keywords

  • Molecular structure
  • Phase equilibria
  • Property prediction
  • QSPR

ASJC Scopus subject areas

  • Chemical Engineering (all)
  • Computer Science Applications

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