MolInstincts : 10Free

Terms & Conditions.

Offer Details: This offer (the “10 free Compounds Offer”), which is made to our customers by MOLINSTINCTS, entitles our existing and new customers to access 10 compounds data free at www.MOLINSTINCTS.com as of October 21, 2013 for a limited period. Each of MOLINSTINCTS compounds costs $69 USD which is equivalent to $690 USD. Our signed-up customer have right to access each of 10 compounds for a period of thirty (30) days from the moment logging in for the first time with MOLINSTINCTS navigator released on Oct 21, 2013. This offer is valid for only one registered computer per account. The computer hardware information will be automatically registered during the first time login.
This offer is (i) not redeemable for cash or cash equivalents; (ii) not valid on past or pre-ordered purchases. By signing up, you acknowledge and agree to MOLINSTINCTS Terms and Conditions of Use. MOLINSTINCTS reserves the right, in its absolute discretion, to withdraw or to modify this offer and/or the Terms and Conditions at any time without prior notice and with no liability.

© 2013 Chemessen. All rights reserved.

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:

View Accuracy(Login required)

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.

View Plans and Pricing

View Tutorial Video

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.

콘텐츠 바로가기

Mol-instincts Web
 
First Chemical Compounds Database Based on Quantum Mechanics and QSPR
Most Comprehensive Thermo-Physico-Chemical and Transport property Database Biggest and Largest Chemical Database
Free sample for data and information of chemical property

Application Areas

  • Energy Efficiency Improvement
  • Alternative Energy Research
  • Environmental Protection
  • Process Design, Simulation & Optimization
  • Reaction Engineering & Kinetics
  • Chemical Process Unit Design & Optimization
  • New Drugs Development & Health Researches
  • Cosmetics, Flavors & Fragrance Design
  • Semiconductor researches

Categorized Chemical Compounds Available

Extensive Chemical Properties
  • 384,000Free Radicals
  • 958,000Hydrocarbons
  • 1,510,000Hetero Compounds
  • 50 000Halogen Compounds
  • 10,000Extra-hetero Compounds
  • 1,312,000Drug-like Compounds
  • 105,000Gasoline Compounds
  • 171,000Jet-fuel Compounds
  • 735,000Diesel Compounds
  • 672,000Bio-diesel Compounds
Comprehensive Chemical property Database
  • 248,000Soot Aromatic Compounds
  • 273,000Naphtha Compounds
  • 1,349,000 Compounds for Combustion Process
  • 491,000 Compounds for Thermal Cracking Process
  • 408,000 Compounds for Catalytic Reforming Process
  • 798,000 Compounds for Catalytic Cracking Process
  • 768,000 Compounds for Hydro Cracking Process
  • 1,012,000 Compounds for Desulfurization Process
  • 231,000 Compounds for Isomerization Process
  • 858,000 Compounds for GTL (Gas-To-Liquid) or
  •  Fischer-Tropsch Process
  • 1,249,000 Compounds for CTL (Coal-To-Liquid) Process
  • 689,000 Compounds for MTO (Methanol- To-Olefin)
  •   or MTG (Methanol- To- Gasoline) Process

Available Chemical Groups Including

Alkanes | Alkenes | Alkynes | Paraffins | Olefins | Cycloalkanes | Cycloparaffins | Naphthenes | Cycloalkenes | Cycloolefins | Cycloalkynes | Alcohols | Phenols | Aldehydes | Ketones | Ethers | Esters | Carboxylic Acids | Furans | Pyrans | Amines | Imines | Nitriles | Cyanides | Pyrrolidines | Piperidines | Pyrroles | Pyridines | Thiols | Thioethers | Disulfides | Thiophenes | Thiopyrans | Amides | Amino Acids | Heterocyclics and Much More…

Properties & Information Available for Every Compound

Thermo-Physico-Chemical Properties (constant)

01
  • Acentric Factor
  • Critical Compressibility Factor
  • Critical Pressure
  • Critical Temperature
  • Critical Volume
  • Dipole Moment
  • Enthalpy of Formation
  • Enthalpy of Fusion
  • Gibbs Energy of Formation
  • Liquid Molar Volume
  • Standard State Enthalpy of Combustion
  • Normal Boiling Point
  • Radius of Gyration
  • Refractive Index
  • Solubility Parameter
  • Standard State Absolute Entropy
  • Standard State Enthalpy of Formation
  • Standard State Gibbs Energy of Formation
  • Van Der Waals Area
  • Van Der Waals Reduced Volume
  • Magnetic Susceptibility
  • Polarizability
  • Ionization Potential
  • Electron affinity
  • Flash Point
  • Parachor
  • Lower Flammability Limit Temperature
  • Lower Flammability Limit Volume Percent
  • Upper Flammability Limit Temperature
  • Upper Flammability Limit Volume Percent
  • Liquid Density at Normal Boiling Point
  • Heat of Vaporization at 298.15K
  • Heat of Vaporization at Normal Boiling Point

Analytical Information

04
  • Optimized 3D Structures
  • Vibrational Frequency Analysis & Animation
  • IR Spectra, VCD Spectra, NMR Spectra
  • 2D & 3D Molecular Orbitals

More than 2.85 million chemical compounds

Thermo-Physico-Chemical Properties (temperature-dependent)

02
  • Heat Capacity of Ideal Gas
  • Heat Capacity of Liquid
  • Heat of Vaporization
  • Liquid Density
  • Surface Tension
  • Thermal Conductivity of Liquid
  • Thermal Conductivity of Gas
  • Vapor Pressure of Liquid
  • Viscosity of Liquid
  • Viscosity of Gas
  • Second Virial Coefficient

Molecular Descriptors

05
  • 58Constitutional Descriptors
  • 114 Topological Descriptors
  • 47 Walk and Path Counts
  • 33 Connectivity Indices
  • 47 Information Indices
  • 96 2D Autocorrelations
  • 107 Edge Adjacency Indices
  • 64 Burden Eigenvalues Descriptors
  • 21 Topological Charge Indices
  • 44 Eigenvalue-Based Indices
  • 41 Randic Molecular Profiles
  • 56 Geometrical Descriptors
  • 150 RDF Descriptors
  • 160 3D-MoRSE Descriptors
  • 99 WHIM Descriptors
  • 197 GETAWAY Descriptors
  • 130 Functional Group Counts
  • 80 Atom-Centred Fragments
  • 14 Charge Descriptors
  • 26 Molecular Properties
  • 100 2D Binary Fingerprints
  • 100 2D Frequency Fingerprints
  • 65 Electrostatic Descriptors
  • 155 Quantum-chemical Descriptors

More than 2,100 sets of data & info per compound

Drug-related Properties

03
  • LogP (Octanol-Water Partition Coefficient)
  • LogS (Water Solubility)
  • Number of Acceptor Atoms for H-bonds
    (N, O)
  • Number of Donor Atoms for H-bonds
    (N, O)
  • Ghose-Crippen Molar Refractivity
  • Ghose-Crippen Octanol-Water Partition Coefficient (logP)
  • Moriguchi Octanol-Water Partition Coefficient (logP)
  • Lipinski Alert Index
  • Drug-likeness
  • Activity Score for GPCR Ligands
  • Activity Score for Ion Channel Modulators
  • Activity Score for Kinase Inhibitors
  • Activity Score for Nuclear Receptor Ligands

Quantum Properties

06
  • Atoms
  • Charge
  • Multiplicity
  • Electrons
  • Alpha Electrons
  • Beta Electrons
  • Basis Functions
  • Contracted Shells
  • Highest Angular Momentum
  • Largest Degree of Contraction
  • Primitive Shells
  • Virial Ratio
  • Total Energy
  • Atomic Numbers
  • Nuclear Charges
  • Cartesian Coordinate
  • Cartesian Gradient
  • Cartesian Force Constants
  • Dipole Moment
  • Mulliken Charges

A total of 10+ billion sets of data and information

Previous
Next
  • Why Mol-Instincts Video

    All about Chemical Compounds

  • Introduction Video

Co-operated with

Who's with Mol-Instincts? (as of Sep 2015)

   1,417+ Academia    ㅣ     326+ Companies    ㅣ     116+ Organizations    ㅣ     353,095+ Individuals    ㅣ     View the Full List   >