Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals was written by Fornari, Fabio;Montisci, Fabio;Bianchi, Federica;Cocchi, Marina;Carraro, Claudia;Cavaliere, Francesca;Cozzini, Pietro;Peccati, Francesca;Mazzeo, Paolo P.;Riboni, Nicolo;Careri, Maria;Bacchi, Alessia. And the article was included in Chemometrics and Intelligent Laboratory Systems in 2022.Name: 5-Isopropyl-2-methylphenol This article mentions the following:
Owing to their antimicrobial and insecticide properties, the use of natural compounds like essential oils and their active components has proven to be an effective alternative to synthetic chems. in different fields ranging from drug delivery to agriculture and from nutrition to food preservation. Their limited application due to the high volatility and scarce water solubility can be expanded by using crystal engineering approaches to tune some properties of the active mol. by combining it with a suitable partner mol. (coformer). However, the selection of coformers and the exptl. effort required for discovering cocrystals are the bottleneck of cocrystal engineering. This study explores the use of chemometrics to aid the discovery of cocrystals of active ingredients suitable for various applications. Partial Least Squares-Discriminant Anal. is used to discern cocrystals from binary mixtures based on the mol. features of the coformers. For the first time a dataset comprising also failed cocrystn. experiments and a variety of chem. diverse compounds was utilized. The proposed methodol. resulted in a successful prediction rate of 85% for the test set in the model validation phase and of 74% for the external validation set. In the experiment, the researchers used many compounds, for example, 5-Isopropyl-2-methylphenol (cas: 499-75-2Name: 5-Isopropyl-2-methylphenol).
5-Isopropyl-2-methylphenol (cas: 499-75-2) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Name: 5-Isopropyl-2-methylphenol
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts