PMID: 11900905Mar 20, 2002Paper

A model for evaluating physico-chemical substance properties required by consequence analysis models

Journal of Hazardous Materials
Juha NikmoKari Riikonen

Abstract

Modeling systems for analyzing the consequences of chemical emergencies require as input values a number of physico-chemical substance properties, commonly as a function of temperature at atmospheric pressure. This paper presents a mathematical model "CHEMIC", which can be used for evaluating such substance properties, assuming that six basic constant quantities are available (molecular weight, freezing or melting point, normal boiling point, critical temperature, critical pressure and critical volume). The model has been designed to yield reasonably accurate numerical predictions, while at the same time keeping the amount of input data to a minimum. The model is based on molecular theory or thermodynamics, together with empirical corrections. Mostly, model equations are based on the so-called law of corresponding states. The model evaluates substance properties as a function of temperature at atmospheric pressure. These include seven properties commonly required by consequence analysis and heavy gas dispersion modeling systems: vapor pressure, vapor and liquid densities, heat of vaporization, vapor and liquid viscosities and binary diffusion coefficient. The model predictions for vapor pressure, vapor and liquid densities and ...Continue Reading

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Citations

Jul 23, 2003·Journal of Chemical Information and Computer Sciences·Christel A S BergströmPer Artursson

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