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ProPred is a property estimation toolbox integrated within the ICAS software developed by CAPEC, DTU. ProPred allows estimation of pure compound properties for organic compounds, polymers, lipids and amino acids. The methods used for primary properties are all based on the GC+ method (combined group contribution (GC) and atom connectivity index (CI) method). A database containing experimental data of pure compound properties of wide range of molecules is also available in ProPred. The SAFT-EOS and other EOS based models have been added to ProPred for secondary and functional pure component properties. ProPred contains data fitting tool for fitting functional properties to several available correlations. ProPred also allows estimation of environment-related properties needed to perform calculations related to WAR algorithm and USEtox® model, and estimation of properties of lipids based on GC approach.

ProPRED’s Interface

Click here to see the screenshot of the software in the ProPred document

Interested in our software? Please contact us for more information.