Descriptors for Pentane-2,4-dione and Its Derivatives

J Solution Chem. 2017;46(8):1625-1638. doi: 10.1007/s10953-017-0667-y. Epub 2017 Aug 19.

Abstract

We have used equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives. These descriptors can then be used to estimate further partition coefficients into a wide variety of solvents. The descriptors also yield information about the properties of pentane-2,4-dione and its derivatives. Pentane-2,4-dione and its alkyl derivatives are quite polar, with substantial hydrogen bond basicity but with no hydrogen bond acidity. In contrast 1,1,1-trifluoropentane-2,4-dione and hexafluoropentan-2,4-dione have significant hydrogen bond acidities.

Keywords: Absolv descriptors; Acetylacetone; Linear free energy relationships; Partition coefficients; Pentane-2,4-dione.