re: solvent encoding in _rxn: Perhaps the most extensible way to do this is to report the Hansen parameter triple for the solvent. This has the advantage that you can also treat solvent blends (it's just the weighted average of the solvents); data source for the Hansen triples https://www.hansen-solubility.com/HSP-science/solvent-blends.php (pull down menus)
hansen-solubility.com
Designer Solvent Blends | Hansen Solubility Parameters
App to Design your own solvent blends via Hansen solubility Parameters
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5 years ago
re: solvent encoding in
_rxn: Perhaps the most extensible way to do this is to report the Hansen parameter triple for the solvent. This has the advantage that you can also treat solvent blends (it's just the weighted average of the solvents); data source for the Hansen triples https://www.hansen-solubility.com/HSP-science/solvent-blends.php (pull down menus) hansen-solubility.com Designer Solvent Blends | Hansen Solubility Parameters App to Design your own solvent blends via Hansen solubility Parameters