Hi, I am a chemistry undergraduate doing my dissertation project on HPLC. In my project, I need to predict the HPLC retention time of 20 aromatic molecules, the calibration set. To do this I will require a large database of the retention time and other chemical properties such as logP, polarizability, dipole moment or intrinsic solubility in water of between 100 and 1000 molecules. these molecules will constitute the training set. I was therefore wondering whether you know of any databases which contain data on retention time and various other chemical properties.
Hi
All those data should be available in PubMed compound example:
"itraconazole"
https://www.ncbi.nlm.nih.gov/pccompound/?term=itraconazole
next
https://pubchem.ncbi.nlm.nih.gov/compound/55283
and you get phys chem properties as in the picture ...
Best regards
Tomasz
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