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Pure Appl. Chem., 2009, Vol. 81, No. 10, pp. 1745-1768

Published online 2009-10-03

Factual data banks and their application to the synthesis and design of chemical processes and the development and testing of thermophysical property estimation methods

Jürgen Rarey1,2,3* and Jürgen Gmehling1,2

1 DDBST GmbH, Marie-Curie-Str. 10, 26129 Oldenburg, Germany
2 Industrial Chemistry, Carl von Ossietzky University Oldenburg, 26111 Oldenburg, Germany
3 Thermodynamics Research Unit, University of KwaZulu-Natal, Durban, South Africa

Abstract: Factual data banks nowadays play an important role as a source for thermophysical property data for use in chemical process simulation, environmental models, and many other computer-based applications. In this work, the historical developments leading to modern factual data banks, the differences compared to other more bibliographically oriented data banks, and their most important applications and future potential will be discussed by using the example of the Dortmund Data Bank (DDB). As the development of the different predictive models for mixtures is covered in a separate publication, this paper focuses on pure-component property estimation, regression of model parameters, test and verification of model parameters prior to process simulation, and advanced topics in process synthesis such as selection of entrainers and data-mining applications.