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.



  • Search & Find, nomenclature, chemical formula, chemical name, inchi, iupac system
  • TPC Property, Thermo-Physico-Chemical, physical, physicochemical, thermochemical, thermodynamic, thermophysical, and transport properties
  • Molecular Descriptor, molecular geometry, critical Volume, gibbs free energy, Free Radicals, Critical Compressibility Factor, Refractive Index, Ionization Potential
  • Quantum Property, heat combustion, quantum information, number of electrons, Angular Mementum, partition coefficient, water solubility
  • Drug-related Property, drug-likeness, medicine information, drug database, Dipole moment, LogP, LogS
  • Analysis, 3D molecular structure, H-NMR, C-NMR, O-NMR, N-NMR, S-NMR  infrared spectroscopy, ir spectroscopy, nmr spectroscopy, spectra, atomic orbital, LUMO, HOMO
  • Other Features & Limitations, Extract Descriptor, thermo-physico-chemical property data
  • MOLINSTINCTS Specification, MSDS, electron affinity, enthalpy, entropy, gibbs free energy, Free Radicals

Search the chemical compounds you need.

More than 4+ million compounds including their isomers are professionally categorized by types of compounds, fuels, and industrial processes, which will be available as separate database products.

  • Free RadicalsMore than 380,000 radical compounds including hydrocarbon and hetero radicals are available, which are suitable for high quality research and development for combustion and other related processes.
  • HydrocarbonsClose to 1 million compounds containing alkanes(paraffins), alkenes(olefins), alkynes, cycloalkanes(naphthenes/cycloparaffins), cycloalkenes(cycloolefins), cycloalkynes, and aromatics are ready for your innovative industrial applications.
  • Hetero CompoundsThere are more than 1.5 million organic hetero & heterocyclic compounds (nonhydrocarbons) with more than 100 different functional groups containing oxygen, nitrogen, sulfur, fluorine, chlorine, bromine, iodine, silicon, phosphorus and arsenic atom for your informational needs. Industrially important compounds covered by MOL-Instincts includes, alcohols, phenolic compounds (phenols, carbolic acids, phenic acids), aldehydes, ketones, ethers, esters, carboxylic acids, furans, pyrans, amines, imines, nitriles, cyanides, pyrrolidines, piperidines, pyrroles, pyridines, thiols, thioethers, disulfides, thiophenes, thiopyrans, amides, amino acids, fluoride, chloride, bromide, iodide, silane, silinane, silolane, silyl compound, phosphane, phosphonite, phosphonate, phosphoryl compound, arsane, arsanethione, arisonic acid, arsanyl compound.
  • FuelsMost of the hydrocarbon compounds included in gasoline, jet-fuel, diesel, and bio-diesel(biofuels) are identified and their property data and other information sets are prepared for your better design and optimization of energy consumption solutions.
  • Chemical ProcessesPetroleum (crude oil) compounds included in the important processes like thermal/hydro/catalytic cracking, reforming, isomerization, combustion, and desulfurization are covered by MOL-Instincts. More recent processes like CTL/GTL (Coal-to-Liquid/Gas-to-Liquid including Fischer-Tropsch Process), MTO/MTG (Methanol-to-Olefin/Methanol-to-Gasoline), and specific compounds like soot, naphtha are covered as well. The goal is to take good care of your processes.
  • Drug-like CompoundsMore than 1 million drug-like compounds are ready for your new development. Get them all as needed.
  • Text Search
  • Structure Search

Use the formula, name, or structure to search and find your compound. With the built-in structure editor, you can easily draw the 2-dimensional structure of your molecule. If you already have the structure of your compound in 3-dimensional mol file format, simply import the file and you are ready to go.

Search not only the fixed information, you can also use a range of variables to search the compounds of interest using the “Property Search” feature; simply give the ranges of the number of atoms, even the property values. You will find the compound you are looking for together with the nomenclature information and SMILES (Simplified Molecular-Input Line-Entry System) string.

P.S. Why not search by the CAS number? We can; but we are not sure if it is allowed.
We hope so! We will try to confirm this in the near future… promise!