Start with a project

You usually start off by creating a project — a workspace that holds your components, mixtures, data and every choice you make. After that, you can populate it in whichever way fits your work:

Pure components

• Every component page shows the full CHEMCAD parameter set — each value with its provenance, each slot open for your own choice.
• Query KDB and the NIST WebBook and load their data and parameters; for the Dortmund Data Bank you always see what data exist — that availability search is a free service and explicitly IP-free.
• Select the value you trust for every property, or enter your own.
• Regress temperature-dependent data with a variety of equations — or simply compare against CHEMCAD if a simulation is linked.
• Liquid density, viscosity and thermal conductivity include high-pressure data via a temperature-dependent Tait term.
• Find similar compounds — by structure, or by how a compound interacts with a diverse set of solutes and solvents.

Estimation methods

Group assignments (UNIFAC, Modified UNIFAC, PSRK) are derived automatically from the structure and shown on the component page.

Electrolytes

• For electrolyte mixtures the system adds dissociation reactions with equilibrium constants from its data bank, and you can add all potential solid salts that may crystallise.
• Electrolyte activity-coefficient models: eNRTL (CHEMCAD form), ElecNRTL (Aspen form), a thermodynamically consistent ElecNRTL (Rareytec), and LIFAC — predictive, for salts in organic solvents.

Mixture data & regression

• Click any pair (or ternary) to see all available data — your imports, the shared banks, and the NIST/TRC ThermoML core archive — plotted DDB-style by isotherm and isobar.
• Regress NRTL binary interaction parameters simultaneously on VLE, γ^∞, h^E, azeotropic, SLE and LLE data — or type in parameters you already have and see how they perform.
• Overlay predicted curves (UNIFAC family, COSMO-SAC) and, with a linked simulation, CHEMCAD's own results next to the experiment.

Back into the simulator

Everything you selected — constants, correlations, binary interaction parameters, reactions — exports as a CHEMCAD neutral file or directly into a .ccsim simulation. Reaction kinetics can be generated as a VBA subroutine ready to paste into CHEMCAD.

Operated by you — or by AI

The platform can be driven by a human or by Claude: switch to Claude mode at the top and you are talking to an AI that knows the platform, can operate every page for you, and can even write code on the fly for calculations and plots that are not built in. One example of a single request:

“I react hexanoic acid with propylene oxide. Add the starting materials and the first 100 oligomers to the project, estimate their properties and UNIFAC groups, add the reactions with one adjustable rate constant, and export everything as a CHEMCAD simulation.”

Claude adds all 102 components, estimates the properties, assigns the groups, sets up the reactions — and you save the result as a .ccsim, kinetics included.