More Services FROM
Chemical Compounds DEEP PROFILING SERVICES
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
Outline
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 Compounds |
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 contact@CC-DPS.com, and we'll assist you with your specific needs and provide more detailed information.