MOLINSTINCTS Product Summary

Mol-Instincts is…

A database providing thermo-physico-chemical & transport properties and fundamental molecular information of pure compounds.

Compounds Available:

More than 2.5 million compounds including:

  • Hydrocarbons, hetero-compounds (including atoms other than C and H), free radicals, and drug-like compounds
  • Compounds included in fuels such as gasoline, jet-fuel, diesel, and biodiesel
  • Compounds included in chemical processes such as thermal cracking, catalytic cracking, hydrocracking, desulfurization, isomerization,
    catalytic reforming, combustion, gas-to-liquid (GTL), coal-to-liquid (CTL), and methanol-to-olefin/gasoline (MTO/MTG)

Limitation: The maximum number of carbon atoms currently up to 57 (mostly to 25). Pure compounds with C, H, N, O, and S atoms only.

Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

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How Mol-Instincts Developed?

All the data and information were determined by…

The most advanced technology based on quantum chemistry, QSPR (Quantitative Structure–Property Relationships), and/or ANN (Artificial Neural Network) followed by 5+ years of professional verification with the corresponding experimental data available to date.

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How to access Mol-Instincts database…

Download and install Mol-Instincts Navigator software, which connects you to the Mol-Instincts database server online worldwide. Search all the compound list . Play with the 20 pre-determined demo compounds plus 10 compounds at your own choice (free). Then, choose a subscription plan fits for your purpose.



  • Property data and molecular information of chemical compounds
  • Compounds property data and the molecular information with innovative estimation technologies
  • Fundamentals of pure compounds by carrying out quantum chemical calculations
  • Special Chemicals, Rare Chemicals for Chemical Engineering
  • ChemEseen Inc - Chemical professionals

How MOLINSTICTS Developed?

  • Design, Maintain, and Optimize Chemical Plants and ProcessesConsider the detailed information on the compounds included in your chemical processes, such as thermal cracking, desulfurization, catalytic cracking, isomerization, etc. Use the important thermodynamic and transport properties, e.g., vapor pressures, viscosity, and thermal conductivity available in MOL-Instincts, and be free from concerns about a lack of property data.
  • Improving Energy Efficiency Review the information for the radical compounds available in MOL-Instincts. This information will be useful for improving the efficiency of your combustion reactions. Consider also, the benefits of the detailed information on the compounds involved in your fuels, such as gasoline, jet-fuel, diesel, and bio-diesel. Put all this information to work to enable the creation of greater efficiencies in energy consumption.
  • Alternative Energy Sources Detailed property data and information for biodiesel compounds are available in MOL-Instincts. The compounds involved in the process technologies like CTL (Coal-to-Liquid) and GTL (Gas-to-Liquid) are covered by MOL-Instincts. Design your production and energy consumption with much more fundamental information.
  • Green Chemistry, Environmental Protection, and Health Researches For more efficient processes and less pollution, the detailed information available in MOL-Instincts will be critical. Take a tour on the property information available in MOL-Instincts. There are more than 2,000 molecular descriptors available in MOL-Instincts; and you don't need to learn or run any software to get them.
  • Producing Chemicals under New Regulations, e.g., REACH MOL-Instincts contains some of the property data requested by new regulations such as REACH. Do not let your manufacturing activities be interrupted.
  • Chemical Process Simulation When the chemical compounds included in your process are not available in the built-in database of your process simulation software, don't just calculate them with the built-in estimation modules; this step can be a disaster to your valuable work. Instead, use the data in MOL-Instincts. The MOL-Instincts property values were estimated by the most advanced computational technologies presently available; and it was followed up and verified by human quality inspections.
  • Reaction Engineering Properties like heats of formation, enthalpy, entropy, and heat capacity for your reactions are ready in MOL-Instincts. No more wasting time to search for them on the Internet. Be prepared as you begin your reaction kinetics study.
  • Design, Maintain, and Optimize Equipment for Industrial ApplicationsDon't panic even if you do not have the property data you need. Simply conduct your search for the compounds and information you require that are available in MOL-Instincts. In all likelihood, you will find the information you need.
  • Developing New Drugs We invite you to check out the 16 drug-related properties, more than 2,000 molecular descriptors, and the 2-dimensional and 3-dimensional molecular orbital information available in MOL-Instincts. Look further and find more than 1 million drug-like chemical compounds that are ready for your project.
  • Design New Chemicals, Cosmetics, and Flavors & Fragrance. The special chemicals with special characteristics you are looking for will very likely be found available to you in MOL-Instincts.
  • Computational ChemistryBe sure to inspect the 60 quantum chemical computation data, which include various energy levels, optimized 3-dimensional structure, normal mode analysis, and orbital information that is available in MOL-Instincts. They were all determined at a decent level of accuracy.
  • Physical and Analytical ChemistrySpectroscopic information like IR or NMR is ready for all of 3.6+ million compounds. They were determined at a decent level of accuracy as well.