Project Details Thermochemical, thermodynamic and transport properties of halogenated organic compounds and mixtures

Project No.:
Start Date:
01 December 2000
End Date:
29 October 2001


The objective is to consider available experimental data, and encourage new measurement programmes, to develop sets of recommended values for equilibrium thermodynamic and transport properties in the liquid and gaseous states of key halogenated aliphatic organic compounds (halocarbons, ethers and amines) and mixtures, in order to test theoretical models and to improve our understanding of such systems. Background: Research in recent years which has been directed towards finding acceptable alternative refrigerants has shown a lack of available experimental data and limitations in the methods of prediction of relevant properties of these halocompounds and their mixtures. This demonstrates the need for a coordinated effort to achieve a satisfactory understanding of thermodynamic and transport properties of halogenated compounds and their mixtures, generally. Why IUPAC ? The project requires international cooperation, and previous experience in coordinating similar highly-successful projects by members of the Subcommittee on Thermodynamic Data (121/6/83 and 121/16/93) will be very valuable. The project, which will also be of interest to the Commission on Solubility Data, will involve three Workshops (1999, 2001, 2003) to present progress reports, to allow fruitful discussion and to plan future work.


The First Workshop was held under the auspices of the IUPAC Commissionon Thermodynamics in Pisa, Italy, December 15-18, 1999.

The aims of this Workshop were:

  • to review the available experimental data forthese systems (density, speed of sound, vapour pressure, viscosity, thermal conductivity, etc., with the addition of phase equilibriaand excess properties for mixtures) in order to identify areasfor further study;
  • to consider available methods for thermodynamicmodelling, including EOS for pure fluids and mixtures, innovativemixing rules, model intercomparisons, computer simulations andmodel approaches for the transport properties;
  • to select key systems and topics for collaborativeresearch to be carried out for presentation and discussion ofthe results at future Workshops.

There were eight invited lectures. In the opening lecture, Prof.J. Gmehling (University of Oldenburg) reviewed the data situationby reference to the information stored in the Dortmund Data Bankand pointed out data gaps and limitations in the temperature rangeof the data. He also gave results of selected predictive methodsfor certain properties. Dr. A. Laesecke (NIST, Boulder CO)pointed out the serious discrepancies which existed between differentsets of viscosity data reported in the literature for refrigerantsand alternative refrigerants, and showed how they arose from failureto apply the correct working equation for the viscometer. He discussedthe metrology advances at NIST in viscosity and thermal conductivitymeasurement and reported results on binary and ternary fluorocarbonmixtures. Prof. M. J. Assael (Aristotle University, Thessaloniki)suggested R135a as a calibrant fluid for such measurements. He reportedthe temperature and pressure dependence of recent transport propertymeasurements on methane-, ethane- and propane-derived halogenatedrefrigerants. and described a hard-sphere based scheme for theircorrelation. Prof. K. Watanabe (Keio University, Yokahama)gave an overview of state-of-the-art thermodynamic property measurementand thermodynamic property modelling of halogenated hydrocarbonrefrigerants, with reference to technically-important HFC’s andtheir mixtures and also fluorinated ethers. Dr. J. H. Dymond(University of Glasgow) concentrated on second virial coefficientsof halocarbons and the transport properties of the liquids at saturationpressure, pointing out data needs and the degree of success of datacorrelation with current methods. Dr. S.B. Kiselev (ColoradoSchool of Mines) desribed a new crossover approach for the predictionof thermodynamic and transport properties of pure fluids and binarymixtures in and beyond the critical region. Dr. M. Quintel(University Hospital Mannheim) described the use of perfluorocarbonsas artificial oxygen carriers and in liquid ventilation, pointingout that future possible use of these compounds depended on detailedknowledge of their properties. Prof. J.A. Glasysz (UniversitätErlangen-Nürnberg) illustrated the importance of fluorous compoundsin biphasic catalysis, and showed the need for physical propertydata for the optimum design of these compounds.

Dr. H. V. Kehiaian(University of Paris VII) reported on the IUCODIX Project for thetransfer of standardized electronic numerical data files from datagenerators to data users. The aim of this project is to build onthe work of the IUPAC-CODATATask Group to improve the accessibility of numerical data. Thiswill result in the design and use of standard data formats for thepresentation and exchange of numerical data.

There were 30 oral communications, and a poster discussion sessionfor the 30 poster presentations.
The Workshop closed with a round-table discussion to consider thepriorities for further research. > Viewpriorites – document entitled International Certificate of ResearchNeeds.

The Proceedings of this Workshop were published as a special issueof Fluid Phase Equilibria, Vol. 174, 1-247 (2000).
> Online journal <>

This highly successful Workshop, which attracted 90 participants,was excellently organised by Prof. E. Matteoli (Pisa) and his Scientificand Local Organising Committee.

A second Workshop was organized in Paris, 9-11April 2001, and the proceedings will be published as a special issueof Fluid Phase Equilibria.
For more information, contact Dr. Dominique Richon, CEREP- Ecoledes Mines de Paris;

Thisproject was presented at a postersession at the IUPAC Congress/GA July 2001
>view pdf – 17KB<

<Workshop announcement published in Chem.Int.22(5) 2000>

> Read Workshop report published in Chem.Int.23(6) 2001