Mol-Instincts l Other Features & Limitations

MOLINSTINCTS Product Summary

Mol-Instincts is…

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

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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.

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Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

Compound Identification information, e.g., 2D structure, formula, IUPAC name, and InChI
Thermo-physico-chemical and transport properties: 35 constant properties and 11 temperature dependent properties
20 sets of quantum information, more than 2,000 molecular descriptors, and 16 drug-related properties
Analytical data & information, e.g., optimized 3D structure, IR/VCD/NMR spectra (based on quantum calculations), vibrational frequencies, molecular orbitals.

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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.

$Molecular Descriptor, molecular geometry, critical Volume, gibbs free energy, Free Radicals, Critical Compressibility Factor, Refractive Index, Ionization Potential$

HOME > MOL-Instincts FEATURES > Other Features & Limitations

Save your search results into a file such as MOL, JPG and PNG it again later for further work.
All the thermo-physico-chemical property data can be exported as “ikc” file format for your process simulation software. You don’t need to copy and paste many times. Just a few clicks are enough.
Extract the specific molecular descriptor values you want for multiple molecules and save them into a file for further tasks (An input file including the list of your chemicals in mol or sdf format is required). Again, you don’t have to copy and paste each of them. Just a few clicks are enough.

We do not claim MOL-Instincts can completely replace the experimentation. Experiments may still be necessary, especially when the data need to be absolutely sure; e.g., the commercial plant application. We recommend using MOL-Instincts for speeding up your tasks when they are delayed due to the lack of the property data and molecular information. We add that whenever possible, experiments should be carried out as a good double check.
MOL-Instincts should be one of the best choices when experimental data are unavailable or the experimentation is not feasible, which is frequently the case when the target compound cannot be pure enough due to the separation problems, or it is too toxic or too unstable to perform the experiments.
We haven’t developed the estimation technologies for all the properties. For example, the auto-ignition temperature, some solid phase properties, and dissociation constant (pKa) are still under development. They contain other critical factors that we haven’t completely understood yet. The data and information per compound in MOL-Instincts are, however, one of the most complete set compared to other sources available at present.
The type of chemical compounds is limited in MOL-Instincts. At present, the maximum number of heavy atoms (other than hydrogen isotopes) per compound is up to about 60, but it is limited mostly to 25 due to the overwhelming calculation time. For a similar reason, the type of atoms is limited to C, H, N, O, S, F, Cl, Br, I, Si, P and As only. In spite of this limitation,

MOL-Instincts covers almost 75% of chemical compounds currently active in industrial applications. This limitation is mostly just a matter of the computation power, which can be overcome by adding more CPUs. We plan to do that in the near future.