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Chapter 12

Application of Phase Diagrams in Co-crystal Search and Preparation

Typical selection criteria for co-crystal formers include toxicological considerations, physico-chemical properties such as water solubility, and the functional groups that are available for interaction with the substance to be co-crystallized (e.g., a drug substance). Some degree of predictability for the formation of a crystalline multi-component compound is often claimed for certain combinations of functional groups. The expression crystal engineering has been coined for this strategy and combined with the concept of synthons from organic chemistry. Computer modeling may further improve the predictive potential based on interaction energies and steric aspects.

Thermodynamic considerations offer a complementary approach for targeted co-crystal search and development. They can provide selection criteria for suitable co-crystal formers and can also help to predict the most promising preparation conditions. This includes the potential to reduce experimental effort in co-crystal search and crystallization optimization significantly. Phase diagrams are the method of choice for visualizing the thermodynamic relationships and simplifying their application. Phase diagrams are thus a powerful and intuitive tool for planning co-crystal screenings and crystallization optimizations.

Publication details


Print publication date
14 Nov 2011
Copyright year
2012
Print ISBN
978-1-84973-158-4
PDF eISBN
978-1-84973-350-2
From the book series:
Drug Discovery