Mixture Parameter Estimation

Effortlessly test PC-SAFT parameters for complex mixtures using AI.
Enter your InChI or SMILES strings with mole fractions below and let GNNePCSAFT do the rest!

Tip: Enter one InChI/SMILES Mole Fraction per line.
Example: 
CCO 0.33
CC 0.33
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 0.33
0.0 0.0 0.0
Find identifiers at PubChem or build your own at DIYmol.
Try the new AI Chat!

Chat with the GNNePCSAFT agent to get thermodynamic properties for your mixtures, such as density, vapor pressure, enthalpy of vaporization, and more — all in natural language!

Available in the desktop app for Windows, Mac, and Linux.