We are a leading provider of computer software and consulting services for physical property estimation and chemical product design.
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News and Events
ACHEMA Germany: This June we will be exhibiting at ACHEMA in Frankfurt, Germany. This will be our first time exhibiting at ACHEMA! We are looking forward to meeting our current European customers in person and hope to meet many more new customers.
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ACS Fall Meeting: In August we will be at the American Chemical Society's fall meeting in Boston. We will be showcasing Synapse 2.3 and Cranium 3.1.
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Recent Investigations and Developments

For the first time, Molecular Knowledge Systems will be exhibiting at the ACHEMA trade show in Frankfurt, Germany. We have been working with some of our European partners and are looking forward to face-to-face meetings. Please visit our booth in Hall 9.2, Stand C39a. Please also let us know if you will be attending the show.

Other Investigations and Developments
  • New courses are now available! See our updated Training Page
  • Detailing the physical properties for nail polish design
  • Developing new models for CO2 absorption solvents
  • Designing solvents for extractive distillation
  • Designing new solvents to replace NMP
  • Rapid searching for azeotroic mixtures

Cranium - A physical property estimation package capable of estimating over 30 physical properties. Simply draw your molecule's structure or enter your mixture's composition and Cranium will provide rapid and accurate estimates. New data, chemical structures, mixture formulations and estimation techniques can all be stored within Cranium. Physical property values can be exported to most major process simulation software programs. A demonstration version is available for download. (View the video for details.)


Synapse - A chemical product design system focusing on the generation and screening of new molecular structures and mixtures. Synapse automatically constructs new chemicals and formulations, predicts their macroscopic physical properties, and screens these properties against a set of design constraints. A demonstration version is available for download. (View the video for details.)

Consulting Services
Consulting: For more than 25 years we have been helping our customers better understand their products and processes, often from a basic physical property perspective, and use this understanding to take advantage of new, profitable opportunities. Some of the areas we regularly consult in include:
  • Chemical Product Design: We assist in developing new chemical products. Past projects have included the design of phase change materials, environmentally friendly solvents, lubricants, heat transfer fluids, sonar fill fluids, polymeric membranes and aircraft deicing fluids.
  • Solvent Selection and Chemical Substitution: Replacing environmentally incompatible solvents, refrigerants, and lubricants with improved substitutes can dramatically reduce pollution. We combine our in-house software tools and solvent expertise with partnerships for laboratory and pilot plant testing to offer a complete substitution service.
  • Innovation Sessions: We have investigated many different products and processes. Using our physical property based approach we can often recommend new opportunities for existing chemicals.
Open Innovation - Chemical Product Design
Molecular Knowledge Systems is proud to be recognized as a NineSigma Solution Provider. We have won multiple contracts through our participation in NineSigma including projects for:
NineSigma Contract Winner
  • environmentally friendly freezing point depressants
  • the Praxair New Helium Applications contest
  • developing new energy storage chemicals