I'm looking for a fairly large (>100k) dataset of chemical compounds (and materials) that also has physical and chemical properties (such as boiling point, conductivity, solubility, etc.). I've looked at PubMed, but if you bulk download compounds you don't get any physical/chemical properties, just information about the structure.

I would ideally like to avoid APIs as they have limits, and scraping is too slow. I would like to just download a file containing a compound and it's physical/chemical properties (ie. like a JSON or something).

I've looked through The Materials Project's datasets and they don't have the properties I listed above.

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    $\begingroup$ +1 Welcome to our new community and thank you for contributing your question here! We hope to see much more of you in the future!! The first question ever asked on this site, asked for databases that offer geometries of materials, and it got some good answers. Since there's so many databases listed there, you might want to check if some of them also have the properties you're seeking (such as boiling point). That question focused on solid materials, knowing that for molecules there's the NIST database (I think: has boiling point, but not 100k). $\endgroup$ Jun 28 at 22:49
  • $\begingroup$ @NikeDattani It's great being here! I looked through the question and unfortunately I didn't find what I need. $\endgroup$ Jun 29 at 11:57
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    $\begingroup$ Re. APIs, Materials Project's doesn't have limits and you can download 100k structures + properties in a matter of minutes. That said, you're correct that we won't have boiling/melting point, solubility, etc. -- those are expensive, not typically calculated for solid materials, although we do have aqueous stability + also conductivities for around 50k materials. $\endgroup$ Jul 1 at 20:26
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    $\begingroup$ Yes; all materials have aqueous stability via the Pourbaix infrastructure which combines thermodynamic predictions with experimental aqueous ion energies to give a prediction of the stability of a material at a given voltage and pH. The easiest way to access this is via the "pymatgen" code. The conductivities dataset was contributed data and is available via MPContribs: contribs.materialsproject.org/projects/carrier_transport $\endgroup$ Jul 8 at 17:14
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    $\begingroup$ @MattHorton I think your comments can be combined into an answer that starts this thread off. Not every database will have every single feature that OP suggests, such as "boiling point and solubility", but your answer certainly answers the question, and having the "boiling point" is not a strict requirement for this question. I think once this question has one answer, then it may get the ball rolling and help attract other competing answers, which I think would be healthy for the site! $\endgroup$ Jul 12 at 7:00

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