: Artist Property Estimation

Overview

The program package ARTIST was developed for the estimation of pure component properties using the most sophisticated methods. It incorporates a large number of different group contribution methods for a multitude of different properties. Using a special coding scheme for molecular structures, ARTIST is able to take into account the chemical neighborhood of the individual groups thus implementing chemical know-how. Special features of some group contribution methods like topological indices and second order group corrections are automatically taken into account. Thus after entering the structure or retrieving it from the large data base included, the tedious task of property estimation can be performed with a single click. To ensure the correctness of the algorithm, the program has already been tested for years during the development of the well known UNIFAC and mod. UNIFAC methods.

It has also proven very helpful for years during the compilation of the Dortmund Data Bank (DDB) pure component data bank. Thousands of data points were automatically estimated and compared to experimental data from literature thus eliminating errors in data input and/or the estimation routines. Structures can be stored in 3D and rotated on the screen. To find components with a similar structural element, a powerful substructure search has been implemented. The whole package utilizes a user-friendly Windows graphical user interface. Results can be copied to the clipboard or automatically sent to Microsoft Excel™ for further processing. Whether you are dealing with process simulation, risk assessment, environmental protection or combinatorial chemistry, this is the package of choice for automatic property estimation.

Major Features

1. Easy graphical input of molecular structures. New structures can be stored in the integrated data base or on file.
2. 3D structures can be moved, scaled and rotated on screen
3. Approx. 30670 structures of commonly used chemicals already included (professional version)
4. Basic data from the Dortmund Data Bank (DDB) (critical data, liquid density,
   dipole moment) already included for a large number of components (professional version)
5. Fast automatic property estimation using a large number of well known group contribution
   methods
6. Quality estimation expert system for normal boiling point and critical data estimation.
7. Interactive Interface to MOPAC, input file generation for Gaussian, .... for the calculation of Sigma-Profiles for COSMO-RS
8. Generate data tables by calculating properties over a given range - e. g. ideal gas heat capacities as f(T)
9. Automatic fragmentation of molecules into structural groups for more than 60 group contribution methods incl. UNIFAC, mod. UNIFAC, ASOG, ...
10. Automatic second order corrections, aromatic ring recognition, ...
11. Automatic generation of topological indices (Balaban, delta-Platt, ...)
12. User-definable set of preferred methods
13. Substructure search for molecules containing user defined structural elements
14. Re-usable user defined fragments
15. Utilizes a user-friendly Windows graphical user interface
16. Exports data to Microsoft Excel™

Models Included

Ambrose, Basarova/Svoboda, Benson, Bondi, Brock, Campbell/Thodos, Chein-Hsiun Tu, Chueh/Swanson, Cordes/ Rarey, Daubert, Devotta/Rao, Gani/Constantinou, Gomez-Nieto/Thodos, Han/Peng, Hearing/Domalski, High, Horvath, Hoshino, Hoshino/Nagahama, Joback, Klincewicz/Reid, Kolbasov, Kuehne, Lakshmi, Le Bas, Luria/Benson, Lydersen, Ma/Zhao, Mavrovouniotis, Mc Cann/Danner, Meissner, Miller, Missenard, Motoc/Balaban, Nannoolal/Rarey, Nagvekar/Daubert, Orrick/Erbar, Reichenberg, Riedel, Ruzicka/Domalski, Sastri/Mohanty/Rao, Sastri/Rao, Schroeder, Seaton, Shaw, Shebeco, Skubla, Somayajulu, Souders, Stein/ Brown, Tassios,Tatevskii, Thomas, Tsibanogiannis/ Kalospiros/Tassios, Tu/Liu, Tyn/Callus, van Velzen, ....

Estimation Models Quality

The quality of several models for estimating pure component properties has been investigated and a data base of mean errors for a wide variety of different component classes has been developed. A detailed description of this quality data base is now available.

Downloads

Scientific Papers

Documents on Artist Methods developed in Durban, South Africa

Demonstration Videos