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For Any Chemical Compound comprising C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As.

  • Outline
  • Database for Subscription
  • Big Data for Chemical AI
  • Custom Datafile
  • Custom Database
  • Quantum Chemical Computation Files
  • Refined Experimental Data
  • Chemical Space
  • Contact Us


This page summarizes additional services we offer beyond providing the standard CC-DPS information on our website. Our extended services are tailored to the various needs in chemical research and development.

Database for Subscription

Gain instant access to our expansive 'Mol-Instincts' chemical database, featuring detailed CC-DPS information on over 5 million chemical compounds, each with more than 2,100 sets of information. As a paid subscriber, enjoy the added benefit of completely free CC-DPS processing for any compounds not currently available in Mol-Instincts. Experience our user-friendly graphical interface, designed to mirror CC-DPS for a seamless and intuitive user experience.

Big Data for Chemical AI

We provide chemical big data suited for training chemical AI models. Our collection includes over 10 billion data entries spanning 5 million chemical compounds, with each compound enriched by more than 2,100 sets of CC-DPS information. This comprehensive dataset delivers deep insights and a solid foundation for developing machine learning models in chemical research. Designed to cater to the specific R&D needs of our clients, our datasets offer customization options, including the data file formats and database systems. This adaptability ensures that our repository is not just vast in quantity but also targeted and pertinent, paving the way for advancements in Chemical AI technologies.

Custom Datafile

Our service includes the preparation of custom datafiles, featuring selected CC-DPS information for up to 5 million chemical compounds as per your request. We offer flexibility in file formats, including Excel and text files, to suit various requirements.

Custom Database

We construct custom databases with a graphical user interface containing specific CC-DPS information for up to 5 million chemical compounds, tailored to your needs. Our database systems are adaptable, supporting both intranet servers and standalone PCs, ensuring easy access and integration.

Quantum Chemical Computation Files

We possess quantum chemical computation result files, i.e., formatted checkpoint (FCHK) files, for over 5 million chemical compounds, expanding by approximately 0.6 million compounds annually. These FCHK files are offered tailored to your needs.

Refined Experimental Data

We offer refined experimental data that has undergone our rigorous refinement process, as detailed on our Experimental Refinement Example webpage. The list below details the number of available chemical compounds and their respective data points for each property.

Property Name Number of
Number of
Data Points
Constant Thermo-Physicochemical, Thermodynamic, Transport, and Pharmaceutical Properties
Absolute Entropy of Ideal Gas at 298.15 K and 1 bar 1,864 1,864
Acentric Factor 1,857 1,857
Critical Compressibility Factor 1,355 1,355
Critical Pressure 3,157 3,157
Critical Temperature 2,668 2,668
Critical Volume 2,468 2,468
Dipole Moment 9,707 9,707
Electron Affinity 200 200
Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K 1,960 1,960
Enthalpy (Heat) of Fusion at Melting Point 3,930 3,930
Flash Point 3,728 3,728
Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar 1,823 1,823
Heat (Enthalpy) of Vaporization at 298.15 K 2,875 2,875
Heat (Enthalpy) of Vaporization at Normal Boiling Point 1,210 1,210
Ionization Potential 6,079 6,079
Liquid Density at Normal Boiling Point 1,813 1,813
Liquid Molar Volume at 298.15 K 8,140 8,140
Lower Flammability Limit Temperature 1,067 1,067
Lower Flammability Limit Volume Percent 391 391
Magnetic Susceptibility 1,205 1,205
Net Standard State Enthalpy (Heat) of Combustion at 298.15 K 2,163 2,163
Normal Boiling Point 35,489 35,489
Parachor 965 965
Polarizability 380 380
Radius of Gyration 1,367 1,367
Refractive Index 60,974 60,974
Solubility Parameter at 298.15 K 1,494 1,494
Standard State Absolute Entropy at 298.15 K and 1 bar 1,105 1,105
Standard State Enthalpy (Heat) of Formation at 298.15 K and 1 bar 3,506 3,506
Standard State Gibbs Energy of Formation at 298.15 K and 1 bar 1,170 1,170
Upper Flammability Limit Temperature 1,421 1,421
Upper Flammability Limit Volume Percent 972 972
Melting Point 3,583 3,583
LogP (Octanol-Water Partition Coefficient) 29,199 29,199
LogS (Water Solubility) 7,443 7,443
Temperature Dependent Thermo-Physicochemical,
Thermodynamic, and Transport Properties
Heat Capacity of Ideal Gas 1,105 19,353
Heat Capacity of Liquid 919 17,093
Heat of Vaporization 1,371 35,941
Liquid Density 2,770 19,686
Second Virial Coefficient 485 14,829
Surface Tension 1,195 11,984
Thermal Conductivity of Gas 889 8,936
Thermal Conductivity of Liquid 1,480 18,084
Vapor Pressure of Liquid 2,939 41,257
Viscosity of Gas 1,256 12,557
Viscosity of Liquid 1,841 30,367

Chemical Space

We provide a complete list of all theoretically possible chemical compounds composed of B, C, H, N, O, S, F, Cl, Br, I, and/or P atoms, tailored to the atom type and formula ranges specified. For example, for the isomers of C22H46, we provide a comprehensive list of 2,278,658 compounds. For these compounds, we can supply various identifiers including InChI, SMILES strings, IUPAC names, as well as 2D and 3D structure images, and structure data (MOL) files. Additionally, for compounds composed of C, H, N, O, S, F, Cl, Br, I, and/or P (excluding B), we can provide over 2,100 sets of detailed CC-DPS information.

Contact Us

Our services are designed to be flexible, accommodating the unique needs and situations of each client. Personalized communication is essential in meeting your specific requirements. If you have any questions about the services listed on this page or any related inquiries, please feel free to reach out to us at any time. Contact us at, and we'll assist you with your specific needs and provide more detailed information.