Mol-Instincts l Thermo-Physico-Chemical Properties

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 > TPC Properties

Key to your industrial applications is having a database that is easy to find and easy to get. The TPC (Thermo-Physico-Chemical) property values of MOL-Instincts are determined based on two steps: Step 1 to apply our innovative computational technologies based on quantum chemistry, fundamental theories, and modern modeling approaches, and step 2 to perform manual inspection based on chemical analysis theories, e.g., similarity analysis. Most of the property data including physical, physicochemical, thermochemical, thermodynamic, thermophysical, and transport properties are available in MOLINSTINCTS.

Constant TPC PropertiesThere are 35 important properties which are invariant with temperature. Critical properties for your reactions and chemical processes covered by MOL-Instincts includes, acentric factor, normal boiling point, critical compressibility factor, critical pressure/temperature/volume, dipole moment, electron affinity, enthalpy (heat) of formation/combustion/fusion, entropy, flammability limit, flash point, Gibbs free energy, ionization potential, liquid molar volume, parachor, polarizability, refractive (refraction) index, Hildebrand solubility parameter, radius of gyration, Van der Waals area & volume, and magnetic susceptibility. Simply click and get the property as needed.
Values obtained from other widely used methods as well as from MOL-Instincts are available for comparison. Deviations from the experimental data are also provided if the data are available in our collection for 5+ years.
Temperature Dependent TPC PropertiesMOL-Instincts has 11 temperature dependent properties, and more systematic information is available for you. Industrially important properties, e.g., heat (thermal) capacity, enthalpy (heat) of vaporization, liquid density, thermal conductivity, vapor pressure, chemical (molecular) viscosity, second virial coefficient, and surface tension, are covered.
Property values from MOL-Instincts and other methods are provided in a table, which can be copied and pasted into another program. The level of accuracy is again available compared to the experimental data if they are found in our collection. The property values are presented in a 2-dimensional chart as well for better analysis.