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 mechanics, 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.



  • Application Benefits
  • Usage Benefits
  • Sign-up Benefits
  • Open Beta Benefits

Comprehensive Chemical Database

  • Enhance Chemical Process Productivity

    The production volume of your chemical process can be equivalent to billions of dollars a year. A few percent of productivity enhancement mean saving tens of millions of dollars. Too difficult? Try the property data in MOL-Instincts for the compounds with no data or inaccurately estimated data in your process and reoptimize the operating conditions. It may not be that difficult.

    Chemistry Search Database
  • Save Material Costs chemical data of molecules

    Yes. Oversizing distillation columns, reactors, heat exchangers, valves, pipes, etc., makes us feel safe, but there may be a chance to further optimize their size. Redesign the equipment with MOL-Instincts if some of property data were unavailable or inaccurately estimated previously. There is a possibility to reduce the equipment costs.

  • Improve Energy Efficiency

    Be armed with the free radical information that has never been available before. Use more than 380,000 free radicals' property data in MOL-Instincts and reoptimize your combustion reaction system. Use all the information of the compounds included in the fuels such as gasoline, diesel, jet-fuel, and bio-diesel. It is then very likely your combustion system will becomes more efficient.

    In-Depth Chemical properties
  • Stable and Reliable Process Simulation database of chemical compound properties, structures, and reactions

    When the compounds in your chemical 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. That can be a disaster in your valuable works. Instead, use the data in MOL-Instincts. In all likelihood, it will make your process simulation converge faster and produce more reliable results. Don't forget that the built-in database of your process simulator can possibly contain inaccurately estimated data as well. Keep in mind not all of the data there are from experimentations.

  • Efficient and Reliable Development of New Chemical Processes

    Detailed property data and information for biodiesel compounds are available in MOL-Instincts. Compounds in the complex mixtures generated by the new processes such as Coal-To-Liquid (CTL) or Methanol-To-Olefin (MTO) are covered by MOL-Instincts as well. Design your production and energy consumption with much more fundamental information. Optimize your process more efficiently, and show more accurate productivity and economic analysis data. Let people know it will work.

    web-based solution for chemists
  • Quickly Adjust to New Regulations chemical substance and reaction data

    Quickly obtain the property data requested by the new regulations such as REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals), and don't let your manufacturing activities be interrupted. MOL-Instincts contains some of the properties required by REACH such as Boiling Point, Flash Point, Water Solubility (logS), Octanol-Water Partition Coefficient (logP), Vapor Pressure, Surface Tension, and Relative Density.

  • Boost Your Innovative Research and Development

    Start designing more efficiently and discover new ways to create new drugs, chemicals, cosmetics, and flavors & fragrance with more than 2,000 molecular descriptors, and 2D & 3D molecular orbital information without any additional visualization software. Check the 60 quantum related properties including various energy levels, optimized 3D structure, normal mode analysis, IR, VCD, and NMR spectra for your special compounds. Speed up your computation by using MOL-Instincts quantum information as the starting point of your computational tasks.

    In-Depth Chemisty data and information