Developing models for infinite dilution activity coefficients using factor analysis methods

Russell B. Poe, Sarah C. Rutan, Mitchell J. Hait, Charles A. Eckert, Peter W. Carr

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12 Scopus citations

Abstract

This paper illustrates a novel use of factor analysis to characterize models for infinite dilution activity coefficients. Different forms of a modified cohesive energy density (MOSCED) equation were used to create synthetic data matrices to be analyzed by factor analysis. The abstract factors from these matrices were used to target test the different model parameters. By using the synthetic data, the factors contributing to the different forms of the MOSCED equation that were most susceptible to noise were identified. Factor analysis and target testing were then used to characterize a database of experimental infinite dilution activity coefficients for 29 solvents and 31 solutes. The factor analysis results for one form of the MOSCED equation were used to evaluate different physicochemical scales for dispersion, dipolarity and hydrogen bonding interactions.

Original languageEnglish (US)
Pages (from-to)223-238
Number of pages16
JournalAnalytica Chimica Acta
Volume277
Issue number2
DOIs
StatePublished - May 28 1993

Bibliographical note

Funding Information:
SCR and RBP would like to acknowledge the National Science Foundation (Grant CHE-8921315) for supporting this research . MJH and CAE would like to acknowledge the financial support of DuPont Chemical Co ., Amoco Chemical Co . and the National Science Foundation . PWC would like to acknowledge support from the National Science Foundation .

Keywords

  • Database
  • Factor analysis
  • Infinite dilution activity coefficients
  • Principal component analysis

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