Software Tools Data Banks
Software Tools Data Banks
The access to a large and verified computerized factual data base is of great importance for the development of reliable methods for the prediction of phase equilibria covering a large range of applicability. This was the reason to start work on the Dortmund Data Bank ( DDB ) in 1973 at the University of Dortmund. This work was later continued at the University of Oldenburg. Since 1989 the professional update of the various parts of the DDB is guaranteed by and the most up to date version is available to the research group at university. Today this data bank contains besides the pure component properties for a large number of compounds nearly all worldwide accessible data on vapor - liquid equilibria of electrolyte and non - electrolyte systems, heats of mixing, liquid - liquid equilibria, gas solubilities, azeotropic data, solid - liquid equilibria, activity coefficients at infinite dilution, excess volumes and excess heat capacities. In addition work started on building up a data bank for experimental data on pure components and vapor - liquid equilibria of low boiling substances. A great part of the evaluated data have been published in unified form in the DECHEMA Chemistry Data Series and VCH and is available online (STN), in form of inhouse versions via FIZ Chemie, Berlin or as an extension to the ASPEN + - simulator via Internet.
The following table shows the current (March 2011) status of the DDB.Given is the number of isothermal or isobaric data sets or values respectivly. Pure component and mixture properties are taken from 50961 references. Experimental data are available for 33259 compounds.
Number of Data Sets
|Pure component properties ||PCP ||205833|
|a) Tb of all components > 0 °C||VLE||31501|
|b) Tb of at least a single component < 0 °C||HPV||31367|
|c) Electrolyte systems||ELE||8441|
|Activity Coefficients at Infinite Dilution|
|a) Pure solvents||ACT||60493||values|
|b) Mixed solvents||ACM||1424|
|Azeotropic Data||AZD||52696 ||values|
|Gas Solubilities - Electrolyte Systems||EGLE||1643|
|Critical Data of Mixtures||CRI||2443|
|Heats of Mixing||HE||20502|
|Heat Capacities of Mixtures and Excess Heat Capacities||CPE||3677|
|Mixture Densities and Excess Volumes||VE||47256|
|Partition Coefficients (Octanol-Water)||KOW||10726|
|Polymer Data Base||POLY||17442|
Together with the integrated program package (DDBSP) for:
- the prediction of pure component properties
- the simultaneous fitting of reliable model parameters
- the prediction of phase equilibria for multicomponent systems
- the selection of suitable solvents for thermal separation processes
- the analysis of the behavior (azeotropic data, LLE) of multicomponent systems
- the influence of the real behavior (Kϒ ,Kφ) on the chemical equilibrium, selection of best "solvent" for the chemical reaction
The Dortmund Data Bank is the ideal tool for synthesis and design of separation processes.
The data bank in connection with the package was extensively used for the development of various group contribution methods (UNIFAC , ASOG, mod. UNIFAC , PSRK ,VTPR, LIQUAC , LIFAC) which are used world-wide in the different process simulators. New developments include for example the selection of solvents for azeotropic and extractive distillation by DDB-access and via thermodynamic models.
A detailed overview on the DDB contents is provided by the DDB Data Directory.