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Small Molecule Properties Lookup / Calculator

This webapp aggregates descriptors & properties for small organic molecules.1 The three main functions are

  1. looks up experimental data,
  2. calculates molecular descriptors (which depends only on the structure), and
  3. calculates macroscopic properties for a specified temperature and pressure through parametrized equations

General lookups are done through PubChem (3 x 107 compounds) and the thermo package2 (1 x 106 compounds). Aqueous solubilities are consolidated from the meta-database AqSolDB (1 x 104 compounds). Gaps in the current collections may be available from other sources (e.g., the CRC Handbook).

Right now, if you asked for a name that is not recognized (or typos!) then the app breaks uglily. Reload the page.

The T/P-dependent calculations are done through thermo.

Tips:

  1. Please critically evaluate the sources when using this data. A messy number may not reflect our messy world.
  2. Basic coding skills let you automate the data collection. If you are my chem student, review the Colab Notebook in your Google Drive.
  3. This entry and its underlying sources can be cited as follows:
Citations

  • Caleb Bell and Contributors (2016-2021). Thermo: Chemical properties component of Chemical Engineering Design Library (ChEDL) https://github.com/CalebBell/thermo (retrieved YYYY-MM-DD)

  • Kim S, Chen J, Cheng T, et al. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2021;49(D1):D1388–D1395. doi:10.1093/nar/gkaa971

  • Linstrom PJ and Mallard WG, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, https://doi.org/10.18434/T4D303 (retrieved YYYY-MM-DD)

  • Sorkun, M.C., Khetan, A. & Er, S. AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds. Sci Data 6, 143 (2019). https://doi.org/10.1038/s41597-019-0151-1

  • Chui JKW, Small Molecule Properties Lookup / Calculator. https://www.jon.hk/projects/small-mol-lookup (retrieved YYYY-MM-DD)

To start, in the compound name box, enter either:

  • a compound name (e.g., ethyl ethanoate), or
  • a CAS number (Chemical Abstract Services, for example, 123-66-0)
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  1. It sometimes work for other substances, but YMMV.↩
  2. Caleb Bell and Contributors (2016-2021). Thermo: Chemical properties component of Chemical Engineering Design Library (ChEDL) https://github.com/CalebBell/thermo.↩