Model Parameters
Please find below the downloads for parameters of different models discussed in the textbook.
Pure Component Property Estimation Methods
Several pure component property estimation methods were
developed within MSc- and PhD-projects in the group of Prof.
Ramjugernath at the University of Kwazulu-Natal (UKZN) in Durban, South
Africa. The work was closely supervised by Jürgen Rarey within his
position as honorary Prof. at UKZN. DDBST GmbH (Oldenburg) supplied data
from the DDB and software support. Development was performed using the
software-package ARTIST.
Since the publication of the method, numerous small
corrections and improvements were added and the model parameter
parameters have been refitted several times during this process. The
parameters published here reflect the most recent status of the
method.
For all methods, formatted text-files with constants and parameters
are provided below.
The folowing documents contain the description of the equations and calculation
procedure:
Pure Component Property Estimation Methods - Overview
Rarey-Nannoolal.pdf
Pure Component Property Estimation Methods - Overview Rarey-Moller.pdf
None of the methods is intended for use by hand but instead should be
implemented in computer software. While the calculation itself is not
very demanding, the correct identification of the structural groups in a
molecule is difficult, especially for a novice or infrequent user.
- Rarey/Nannoolal - Normal Boiling Temperature Estimation
Reference:
- Nannoolal, Y. (2004) Development of a Group Contribution Method for the Prediction of Normal
Boiling Points of Non-electrolyte Organic Compounds. Master Thesis. University of KwaZulu-Natal.
- Nannoolal, Y., Rarey, J., Ramjugernath, D., and Cordes, W. (2004) Fluid Phase Equilib.,
226, 45–63.
Remark:
Parameters and group definitions were updated and corrected and do not conform to the publications.
Downloads: 2012-01-18 Rarey-Nannoolal Tb.txt - Rarey/Nannoolal -
Vapor Pressure as Function of Temperature
References:
- Nannoolal, Y. (2007) Development and Critical Evaluation of Group Contribution Methods for the
Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic
Compounds. PhD Thesis. University of KwaZulu-Natal.
- Nannoolal, Y., Rarey, J., and Ramjugernath, D. (2008) Fluid Phase Equilib.,
269 (1-2), 117–133.
Remark:
Parameters and group definitions were updated and corrected and do not conform to the publications.
Downloads: 2012-01-18 Rarey-Nannoolal Vap.txt - Rarey/Moller -
Vapor Pressure as Function of Temperature
References:
- Moller, B. (2007) Development of an improved group contribution method for the prediction
of vapor pressures of organic compounds. Master Thesis. University of KwaZulu-Natal.
- Moller, B., Rarey, J., and Ramjugernath, D. (2008) J. Mol. Liq., 143, 52–63.
Remark:
Parameters and group definitions were updated and corrected and do not conform to the publications.
Downloads: 2012-01-18 Rarey-Moller Vap.txt - Rarey/Nannoolal - Critical Data Estimation
References:
- Nannoolal, Y. (2007) Development and Critical Evaluation of Group Contribution Methods for the
Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic
Compounds. PhD Thesis. University of KwaZulu-Natal.
- Nannoolal, Y., Rarey, J., and Ramjugernath, D. (2007) Fluid Phase Equilib., 252, 1–27.
Remark:
Parameters and group definitions may be updated and corrected and may not conform to the publications.
Downloads: 2012-01-18 Rarey-Nannoolal Tcri.txt
2012-01-18 Rarey-Nannoolal Pcri.txt
2012-01-18 Rarey-Nannoolal vcri.txt - Rarey/Nannoolal - Liquid Viscosity Estimation
Reference:
- Nannoolal, Y. (2007) Development and Critical Evaluation of Group Contribution Methods for the
Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic
Compounds. PhD Thesis. University of KwaZulu-Natal.
- Nannoolal, Y., Rarey, J., and Ramjugernath, D. (2009) Fluid Phase Equilib., 281, 97–119.
Remark:
Parameters and group definitions may be updated and corrected and may not conform to the publications.
Downloads: 2012-01-18 Rarey-Nannoolal T-Vis.txt
2012-01-18 Rarey-Nannoolal dB-Vis.txt
Predictive gE-Models and Equations of State
- UNIFAC
Reference:
- Hansen, H.K., Schiller, M., Fredenslund, Aa., Gmehling, J., and Rasmussen, P. (1991) Ind. Eng.
Chem. Res., 30, 2352–2355.
Remark: for a much more improved version, visit www.unifac.org
Downloads: 2012-01-18 UNIFAC.txt - Mod. UNIFAC
References:
- Lohmann, J. and Gmehling, J. (2001) J.Chem.Eng.Jpn., 34, 43–54.
- Lohmann, J., Joh, R., and Gmehling, J. (2001) Ind. Eng. Chem. Res., 40, 957–964.
- Gmehling, J., Li, J., and Schiller, M. (1993) Ind. Eng. Chem. Res., 32, 178.
- Gmehling,J.,Lohmann,J.,Jakob,A.,Li,J., and Joh, R. (1998) Ind. Eng. Chem. Res., 37,
4876–4882.
- Gmehling,J.,Wittig,R.,Lohmann,J.,and Joh, R. (2002) Ind. Eng. Chem. Res., 41, 1678–1688.
- Jakob, A., Grensemann, H., Lohmann, J., and Gmehling, J. (2006) Ind. Eng. Chem. Res., 45,
7924–7933.
- Nebig, S. and Gmehling, J. (2011•) Fluid Phase Equilib., in press.
- Weidlich, U. and Gmehling, J. (1987) Ind. Eng. Chem. Res., 26, 1372.
- Wittig, R., Lohmann, J., and Gmehling, J. (2003) AIChE J., 49 (2), 530–537.
- Wittig, R., Lohmann, J., Joh, R., Horstmann, S., and Gmehling, J. (2001) Ind. Eng. Chem.
Res., 40, 5831–5838.
Remark: for a much more improved version, visit www.unifac.org
Downloads: 2012-01-18 modified UNIFAC.txt
- PSRK
References:
- Fischer, K. and Gmehling, J. (1996) Fluid Phase Equilib., 121, 185–206.
- Gmehling, J., Li, J., and Fischer, K. (1997) Fluid Phase Equilib., 141, 113–127.
- Holderbaum, T. and Gmehling, J. (1991) Fluid Phase Equilib., 70, 251–265.
- Horstmann, S., Fischer, K., and Gmehling, J. (2000) Fluid Phase Equilib., 167, 173–186.
- Horstmann, S., Jabloniec, A., Krafczyk, J., Fischer, K., and Gmehling, J. (2005) Fluid Phase
Equilib., 227, 157–164.
Remark: for a much more improved version, visit www.unifac.org
Downloads: 2012-01-18 PSRK.txt
- VTPR
References:
- Bastian Schmid, PhD Thesis 2011 (Oldenburg)
- Schmid, B. and Gmehling, J. (2012) Fluid Phase Equilib., 317, 110-126.
Remark:
-
Downloads: 2012-01-18 VTPR.txt