Boiling Point

Up to now, I published 2 papers about boiling point estimation. In 2012, Jared Champion overworked and extended the boiling point and vapor pressure method in his MSc.-thesis. These results are currently prepared for publications.

The Rarey/Nannoolal and Rarey/Moller methods are availabe in ARTIST (DDBST), DIADEM (DIPPR 801) and online at Extended AIM Aerosol Thermodynamics Model.

A new method for the estimation of the normal boiling point of non-electrolyte organic compounds

Wilfried Cordesa, Jürgen Rareya, b,

a DDBST GmbH, Industriestr. 1, 26121 Oldenburg, Germany

b Industrial Chemistry, Carl von Ossietzky University Oldenburg, Fachbereich 9, Postfach 2503, 26111 Oldenburg, Germany

Received 3 September 2001, Accepted 21 February 2002, Available online 19 March 2002

http://dx.doi.org/10.1016/S0378-3812(02)00050-X

Abstract

A group contribution method for the estimation of the normal boiling point of non-electrolyte organic compounds was developed using experimental data for approximately 2500 components stored in the Dortmund Data Bank (DDB). Predictions are based exclusively on the molecular structure of the compound. The results of the new method are compared to currently-used methods and are shown to be far more accurate. Structural groups were defined in a standardized form and the fragmentation of the molecular structures was performed by an automatic procedure to eliminate any arbitrary assumptions.

Estimation of pure component properties: Part 1. Estimation of the normal boiling point of non-electrolyte organic compounds via group contributions and group interactions

Yash Nannoolala, Jürgen Rareya, b,, Deresh Ramjugernatha, Wilfried Cordesb

a School of Chemical Engineering, University of Kwa-Zulu Natal, Durban 4041, South Africa

b DDBST GmbH, Industriestr. 1, 26121 Oldenburg, FRG

Received 20 January 2004, Revised 3 September 2004, Accepted 6 September 2004, Available online 6 November 2004

http://dx.doi.org/10.1016/j.fluid.2004.09.001

 Abstract

An improved group contribution method for the estimation of the normal boiling point of non-electrolyte organic compounds was developed using experimental data for approximately 2850 components stored in the Dortmund Data Bank (DDB). The new model is based on a method published earlier, which was extended using a steric parameter, additional corrections and group interaction parameters as well as several additional groups for extended range of applicability. The mathematical formalism was modified to allow for separate examination and regression of individual contributions. The results of this separate examination lead to the detection of unreliable data and the definition of further structural groups. For the boiling point prediction, only the molecular structure of the compound is used. The results of the new method are compared to the previous work and several currently used methods and are shown to be far more accurate and reliable. The detailed comparison for a large number of different sets of chemically similar compounds allows one to access the probable estimation error of the different methods. Structural groups were defined in a standardized form and fragmentation of the molecular structures was performed by an automatic procedure to eliminate any arbitrary assumptions.

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