Development of novel property prediction methods for phase equilibrium calculations based On the molecular Structure

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

Research output: Contribution to journalArticlepeer-review

Abstract

A new method for applying Quantitative Structure Property Relationship type methods for prediction of properties needed for phase equilibrium calculation, is presented. The use of the new method is demonstrated by predicting vapor pressure for members of the 1-alkene homologous series. It is shown that the new method, enables the prediction of vapor pressure within experimental uncertainty, depending on the level of similarity between the predictive compounds and the target compound.

Original languageEnglish
Pages (from-to)969-974
Number of pages6
JournalComputer Aided Chemical Engineering
Volume27
Issue numberC
DOIs
StatePublished - 2009

Keywords

  • Molecular structure
  • Phase equilibria
  • Property prediction
  • QSPR

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