Prediction of normal melting point of pure substances by a reference series method

Neima Brauner, Mordechai Shacham

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The "Reference Series" method of Shacham et al. is modified to enable prediction of normal melting point temperatures (Tm) of pure substances within experimental error level. A homologous series for which large amount and high precision Tm data are available is used as a "reference" series. To predict Tm for a "target" series quantitative property-property relationships (QPPRs) are derived to represent the predicted Tm values of the "target" series in terms of the Tm values of the reference series. Two QPPRs are necessary in order to match the odd and even carbon number (nC) oscillations of Tm in the low nC region. In the high nC region, the QPPR is adjusted to represent correctly the asymptotic behavior of Tm. It is shown that the method is very useful for consistency analysis of Tm data and enables a reliable prediction of Tm in both the low nC and the high nC regions.

Original languageEnglish
Pages (from-to)3730-3740
Number of pages11
JournalAICHE Journal
Volume59
Issue number10
DOIs
StatePublished - 1 Oct 2013

Keywords

  • Homologous series
  • Melting point prediction
  • Quantitative property-property relationships
  • Quantitative structure property relationship
  • Reference series

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • General Chemical Engineering

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