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.

 

STORY

  • Episode 1
  • Episode 2
  • Episode 3

Episode 3

Someone has to do something.
  • "Go back to the university!" The officer from the fire department shouted, and continued, "We are not dealing with theory. We are dealing with a real safety matter!"

    Several years ago, we were in charge of designing, fabricating, and installing a small-scale pilot plant for an oxidation process. The project was requested by a local chemical company.

    We needed to prove the process was safe, and to submit the flammability data for all the compounds involved in the process. The problem compound was methacrolein. It was difficult to measure the flammability data, as methacrolein was toxic and unstable (easy to polymerize). Our efforts amounted to several months of testing to try and measure the data with a third-party partner; and it all turned out to be unsuccessful.

  • We explained the situation to the officer from the fire department; and we tried to convince him by using the estimated flammability data we had, which was based on some theoretical calculations. He did not want to hear one word of it, if it was related to a theory. We did not have any backup data to show him that time. Therefore, we could not convince him that our calculation was accurate and safe.

    When it rains, it pours. Problems occurred in another project related to reaction engineering for a combustion process. The energy efficiency was never improved. One of our engineers said, "We have no property data for the radical intermediates. All of them are crudely estimated, and I don't know the impact of it". Additional problems came from the process optimization project. The process simulation never converges, even after weeks of calculation. Again, our engineer found that a large portion of input property data was inaccurately estimated.

    The CEO of our company said, "We must do something about this!"

  • Several years later, we generated our own estimated data, which efficiently resolved the problems we had. The property estimation technology in MOL-Instincts was developed to apply to our own projects. We had no intention of commercializing MOL-Instincts at that time.

    It is hard to forget the comment from the fire department officer, "Go back to university." It gave us the wisdom we often forget - don't talk too much about the theory in front of non-scientific people. Instead, provide solutions with data as proof!