The structure-activity relationships from DSC data

Abstract

The differential scanning calorimetry becomes nowadays an easily available technique able to provide experimental data which can be used to seek for possible correlations with molecular properties. Among these data, the entropy and enthalpy for different phase transition like melting or decomposition of various related compounds proved to be very fruitful. In the present paper, the enthalpy and entropy data for different phase transitions and decomposition of two classes of related energetic compounds (13 based on phenoxazone derivatives and 6 on substituted (E)-3-(azulen-1-yldiazenyl)-1,2,5-oxadiazole) are analyzed and presented. The heats of decomposition seem to present no correlations as functions of molecular mass or melting temperature, while the heats of melting and the temperatures of melting present a fair correlation as a function of the molecular mass or melting temperature. A particularly good correlation is provided by the entropy of melting as a function of the enthalpy of melting, in accord with their significance for a process at equilibrium.