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Current Project

Physical and Biophysical Chemistry Division (I)


Number: 2007-024-2-100

Title: Guidelines for reporting of phase equilibrium measurements

Task Group
: Theo W. de Loos

Members: Rob Chirico, J. Gmehling, Anthony Goodwin, Sumnesh Gupta, Ken Marsh, James Olson, J. Rarey, Calvin Spencer, and Martin Trusler

Remark: joint project with the International Association on Chemical Thermodynamics <www.iactweb.org>

To come up with a set of recommendations for potential authors seeking to start phase equilibria measurement and reporting of such data. The main focus of these recommendations will be on the documentation issues.

Users of phase equilibria data often have to spend time in deciphering the quality of measured phase equilibria data when utilizing such data for process design. An earlier guide published in 1989 (CODATA Bulletin, Volume 21, Number 4, 1989) has led to a significant improvement in the quality of reports as well as quality of data. However, some major gaps still remain: (a) lack of comparison of new measurements with existing data, (b) use of thermodynamic modeling methods for data consistency and quality testing, and (c) extension of the above documentation to other types of phase equilibria besides low and medium pressure vapor-liquid equilibria. In addition, a revolution has taken place in easy availability of such data through electronic data bases. Rules have also been developed so that data reported to several journals can be easily incorporated into electronic databases without significant manual intervention.

Role of modeling is particularly important and can help with both data quality testing as well as comparisons with existing data. Use of models should not be limited to TPxy consistency testing. Modeling can often show scatter in the quality of data that can otherwise be difficult to ascertain.

Need for positive examples is also important. While it is easy to develop recommendations, they are often difficult to implement. It will help to cite some positive examples or to develop some so that the recommendations are easily understood.

This projects will utilize the earlier CODATA document and come up with an updated document to incorporate the above changes of the last two decades.



Last update: 2 November 2007

<project announcement to be published in Chem. Int. >


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