DDBSP: UNIFAC Calculation Software

DDBSP-UNIFAC is a low-cost stand-alone package that allows to estimate activity coefficients, excess enthalpies and excess heat capacities using UNIFAC and mod. UNIFAC for systems with up to 50 components. It contains UNIFAC and mod. UNIFAC group fragmentations as well as the latest published UNIFAC and mod. UNIFAC parameters. For members of the UNIFAC Consortium, a much larger and improved set of parameters is available.

The following figure shows the main dialog of the program:

 

Calculation results can easily be printed or copied to the clipboard. The program documentation can be found on this page. 


Scientific Papers

2015 Group Contribution Methods for Phase Equilibrium Calculations Gmehling J., Constantinescu D., Schmid B. Journal Annu Rev Chem Biomol Eng. 6, 267-92 (2015).
2009   Present Status and Potential of Group Contribution Methods for Process Development    Gmehling J.    Journal    J.Chem.Thermodyn., 41, 7, 731 747 (2009)
2009    Analysis of a Concept for Predicting Missing Group Interaction Parameters of the UNIFAC Model Using Connectivity Indices    Mohs A., Jakob A., Gmehling J.    Journal    AIChE J., 55, 6, 1614 1625 (2009)
2006    Further Development of Modified UNIFAC (Dortmund): Revision and Extension 5    Jakob A., Grensemann H., Lohmann J., Gmehling J.    Journal    Ind.Eng.Chem.Res., 45, 23, 7924 7933 (2006)
2005    Systems with Ionic Liquids: Measurement of VLE and gamma-infinite Data and Prediction of their Thermodynamic Behavior using Original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol)    Kato R., Gmehling J.    Journal    J.Chem.Thermodyn., 37, 6, 603 619 (2005)
2005    Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods    Grensemann H., Gmehling J.    Journal    Ind.Eng.Chem.Res., 44, 5, 1610 1624 (2005)
2005    Measurement and Prediction of Vapor-Liquid Equilibria of Ternary Systems containing Ionic Liquids    Doeker M., Gmehling J.    Journal    Fluid Phase Equilib., 227, 2, 255 266 (2005)
2004    Group Contribution Methods - Ideal Tools for the Development of Chemical Processes    Gmehling J., Ahlers J.    conference paper    Conference, 38, 11, 1 14 (2004)
2003    Vapor-Liquid Equilibria by UNIFAC Group Contribution. 6. Revision and Extension    Wittig R., Lohmann J., Gmehling J.    Journal    Ind.Eng.Chem.Res., 42, 1, 183 188 (2003)
2003    Potential of Thermodynamic Tools (Group Contribution Methods, Factual Data Banks) for the Development of Chemical Processes    Gmehling J.    Journal    Fluid Phase Equilib., 210, 2, 161 173 (2003)
2003    Potential of group contribution methods for the prediction of phase equilibria and excess properties of complex mixtures    Gmehling J.    Journal    Pure Appl.Chem., 75, 7, 875 888 (2003)
2003    Prediction of Phase Equilibria and Excess Properties for System with Sulfones    Wittig R., Lohmann J., Gmehling J.    Journal    AIChE J., 49, 2, 530 537 (2003)
2002    Moderne thermodynamische Modelle und Dortmunder Datenbank    Gmehling J.    Journal    Vakuum Forsch.Praxis, 14, 5, 272 279 (2002)
2002    A Modified UNIFAC (Dortmund) Model. 4. Revision and Extension    Gmehling J., Wittig R., Lohmann J., Joh R.    Journal    Ind.Eng.Chem.Res., 41, 6, 1678 1688 (2002)
2001    From UNIFAC to Modified UNIFAC (Dortmund)    Lohmann J., Joh R., Gmehling J.    Journal    Ind.Eng.Chem.Res., 40, 3, 957 964 (2001)
2001    Modified UNIFAC (Dortmund): Reliable Model for the Development of Thermal Separation Processes    Lohmann J., Gmehling J.    Journal    J.Chem.Eng.Japan, 34, 1, 43 54 (2001)
2001    Vapor-Liquid Equilibria and Enthalpies of Mixing in a Temperature Range from 298.15 to 413.15 K for the Further Development of Modified UNIFAC (Dortmund)    Wittig R., Lohmann J., Joh R., Horstmann S., Gmehling J.    Journal    Ind.Eng.Chem.Res., 40, 24, 5831 5838 (2001)
1999    Group contribution methods - ideal tools for the synthesis and design of separation processes    Gmehling J.    Journal    Pure Appl.Chem., 71, 6, 939 949 (1999)
1999    Bedeutung von Stuetzstellen bei tiefen und hohen Temperaturen fuer die Anpassung temperaturabhaengiger Modified UNIFAC (Dortmund) - Parameter    Lohmann J., Gmehling J.    Journal    Chem.Techn.(Leipzig), 51, 4, 184 190 (1999)
1998    Present status of group-contribution methods for the synthesis and design of chemical processes    Gmehling J.    Journal    Fluid Phase Equilib., 144, 1-2, 37 47 (1998)
1998    A Modified UNIFAC (Dortmund) Model. 3. Revision and Extension    Gmehling J., Lohmann J., Jakob A., Li J., Joh R.    Journal    Ind.Eng.Chem.Res., 37, 12, 4876 4882 (1998)
1998    Synthesis of Distillation Processes Using Thermodynamic Models and the Dortmund Data Bank    Gmehling J., Moellmann C.    Journal    Ind.Eng.Chem.Res., 37, 8, 3112 3123 (1998)
1998    Verbesserung der Vorhersagequalitaet und Erweiterung der Anwendungsgebiete der Gruppenbeitragsmethode Modified UNIFAC (Dortmund)    Lohmann J., Joh R., Nienhaus B., Gmehling J.    Journal    Chem.Ing.Tech., 70, 1-2, 138 142 (1998)
1998    Prediction of Octanol-Water Partition Coefficients, Henry Coefficients and Water Solubilities Using Unifac    Wienke G., Gmehling J.    Journal    Toxicol.Environ.Chem., 65, 1, 57 86 (1998)
1998    Revision and Extension of the Group Contribution Method Modified UNIFAC (Dortmund)    Lohmann J., Joh R., Nienhaus B., Gmehling J.    Journal    Chem.Eng.Technol., 21, 3, 245 248 (1998)
1997    Group Contribution Methods and Dortmund Data Bank - Ideal Tools for the Synthesis and Design of Chemical Processes    Gmehling J., Moellmann C.    conference paper    International Symposium, 142, 21, 161 173 (1997)
1997    Measurement and Prediction of Ternary Solid-Liquid Equilibria    Joh R., Kreutz J., Gmehling J.    Journal    J.Chem.Eng.Data, 42, 5, 886 889 (1997)
1995    From UNIFAC to Modified UNIFAC to PSRK with the Help of DDB    Gmehling J.    Journal    Fluid Phase Equilib., 107, 1, 1 29 (1995)
1994    Phasengleichgewichtsmodelle zur Synthese und Auslegung von Trennprozessen    Gmehling J.    Journal    Chem.Ing.Tech., 66, 6, 792 808 (1994)
1993    Status and Results of Group Contribution Methods    Gmehling J., Fischer K., Li J., Schiller M.    Journal    Pure Appl.Chem., 65, 5, 919 926 (1993)
1993    A Modified UNIFAC Model. 2. Present Parameter Matrix and Results for Different Thermodynamic Properties    Gmehling J., Li J., Schiller M.    Journal    Ind.Eng.Chem.Res., 32, 1, 178 193 (1993)
1991    Einfluss der Datenbasis auf die Resultate von Gruppenbeitragsmethoden    Schiller M., Tiegs D., Gmehling J.    Journal    Chem.Ing.Tech., 63, 11, 1132 1135 (1991)
1991    Vapor-Liquid Equilibria by UNIFAC Group-Contribution. 5. Revision and Extension    Hansen H.K., Rasmussen P., Fredenslund A., Schiller M., Gmehling J.    Journal    Ind.Eng.Chem.Res., 30, 10, 2352 2355 (1991)
1991    Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes    Gmehling J.    conference paper    Conference, 5, 1, 1 14 (1991)
1990    A Comparison of the Predictive Capability of Different Group-Contribution Methods    Gmehling J., Tiegs D., Knipp U.    Journal    Fluid Phase Equilib., 54, 11, 147 165 (1990)
1988    Auswahl und Auslegung thermischer Trennprozesse mit Hilfe von Gruppenbeitragsmethoden    Gmehling J., Tiegs D., Weidlich U.    Journal    Chem.Ing.Tech., 60, 10, 759 768 (1988)
1987    UNIFAC - ein wichtiges Werkzeug fuer die chemische Industrie    Gmehling J.    conference paper    Software-Entwicklung in der Chemie, 1, 3, 137 151 (1987)
1987    Vapor-Liquid Equilibria by UNIFAC Group Contribution. 4. Revision and Extension    Tiegs D., Gmehling J., Rasmussen P., Fredenslund A.    Journal    Ind.Eng.Chem.Res., 26, 1, 159 161 (1987)
1987    A Modified UNIFAC Model. 1. Prediction of VLE, hE, and gamma Infinite    Weidlich U., Gmehling J.    Journal    Ind.Eng.Chem.Res., 26, 7, 1372 1381 (1987)
1986    Group Contribution Methods for the Estimation of Activity Coefficients    Gmehling J.    Journal    Fluid Phase Equilib., 30, 3, 119 134 (1986)
1986    Extension of Unifac by Headspace Gas Chromatography. 2.    Weidlich U., Berg J., Gmehling J.    Journal    J.Chem.Eng.Data, 31, 3, 313 317 (1986)
1986    Results of a Modified UNIFAC Method for Alkane-Alkohol Systems    Weidlich U., Gmehling J.    Journal    Fluid Phase Equilib., 27, 7, 171 180 (1986)
1985    Extension of UNIFAC by Headspace Gas Chromatography    Weidlich U., Gmehling J.    Journal    J.Chem.Eng.Data, 30, 1, 95 101 (1985)
1984    Test der modifizierten UNIFAC-Methode zur Vorhersage von Dampf-Flüssig-Gleichgewichten, Aktivitätskoeffizienten bei unendlicher Verdünnung und Exzeßenthalpie-Daten    Rarey J.    interne Berichte    Student Research Project, 55, 12, 1 75 (1984)
1983    Vapor-Liquid Equilibria by UNIFAC Group-Contribution. Revision and Extension. 3    Macedo E.A., Weidlich U., Gmehling J., Rasmussen P.    Journal    Ind.Eng.Chem. Process Des.Dev., 22, 4, 676 678 (1983)
1983    Prediction of Gas Solubilities by a Modified UNIFAC Equation    Nocon G., Weidlich U., Gmehling J., Menke J., Onken U.    Journal    Fluid Phase Equilib., 13, 1, 381 392 (1983)
1983    Prediction of Gas Solubilities by a Modified UNIFAC-Equation    Nocon G., Weidlich U., Gmehling J., Onken U.    Journal    Ber.Bunsen-Ges.Phys.Chem., 87, 1, 17 23 (1983)
1982    Flash Points of Flammable Liquid Mixtures Using UNIFAC.    Gmehling J., Rasmussen P.    Journal    Ind.Eng.Chem. Fundam., 21, 2, 186 188 (1982)
1982    Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension. 2    Gmehling J., Rasmussen P., Fredenslund Aa.    Journal    Ind.Eng.Chem. Process Des.Dev., 21, 1, 118 127 (1982)
1981    Ein Beitrag zur Thermodynamik der Phasengleichgewichte    Gmehling J.    PhD thesis    Thesis, 258, 2, 1 91 (1981)
1980    Eine Uebersicht zur Berechnung von Phasengleichgewichten mit Hilfe der UNIFAC-Methode    Gmehling J., Rasmussen P., Fredenslund A.    Journal    Chem.Ing.Tech., 52, 9, 724 734 (1980)
1980    Abschaetzung des Loesungsmitteleffektes auf die Geschwindigkeit chemischer Reaktionen mit Hilfe der UNIFAC-Methode    Gmehling J., Fellensiek J.    Journal    Z.Phys.Chem.(Muenchen), 122, 4, 251 254 (1980)
1979    Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension    Skjold-Joergensen S., Kolbe B., Gmehling J., Rasmussen P.    Journal    Ind.Eng.Chem. Process Des.Dev., 18, 4, 714 722 (1979)
1979    Calculation of Activity Coefficients from Structural-Group Contributions    Gmehling J., Onken U.    Journal    Int.Chem.Eng., 19, 4, 566 570 (1979)
1978    Solid-Liquid Equilibria Using Unifac    Gmehling J.G., Anderson T.F., Prausnitz J.M.    Journal    Ind.Eng.Chem. Fundam., 17, 4, 269 273 (1978)
1977    Computerized Design of Multicomponent Distillation Columns Using the UNIFAC Group Contribution Method for Calculation of Activity Coefficients    Fredenslund A., Gmehling J., Michelsen M.L., Rasmussen P., Prausnitz J.M.    Journal    Ind.Eng.Chem. Process Des.Dev., 16, 4, 450 462 (1977)
1977    Berechnung von Aktivitaetskoeffizienten aus Strukturgruppenbeitraegen    Gmehling J., Onken U.    Journal    Ber.Bunsen-Ges.Phys.Chem., 81, 10, 1023 1027 (1977)
1977    Die Vorausberechnung von Dampf/Fluessigkeits-Gleichgewichten    Onken U., Gmehling J.    Journal    Chem.Ing.Tech., 49, 5, 404 411 (1977)
0    A Modified UNIFAC Model. Part 1: Model Development, Parameter Fitting Using the Dortmund Data Bank    Tiegs D., Gmehling J.    internal report    Manuscript, 30, 10, 1 2 (0000)