Thermodynamics Research Center / ThermoML | Thermochimica Acta

ABSTRACT

Solution enthalpies of the crown ether 1,4-dioxane have been obtained in 15 protic and aprotic solvents at 298.15 K. Breaking the overall process through the use of Solomonov Ls methodology the cavity term was calculated and interaction enthalpies ( centsintH) were determined. Main factors involved in the interaction enthalpy have been identified and quantified using a QSPR approach based on the TAKA model equation. The relevant descriptors were found to be I* and A, which showed, respectively, exothermic and endothermic contributions. The magnitude of I* Ls coefficient points towards non-specific solute-solvent interactions playing a major role in the solution process. The positive value of the A coefficient reflects the endothermic character of the solvents' hydrogen bond acceptor (HBA) basicity contribution, indicating that solvent molecules engaged in hydrogen bonding preferentially interact with each other rather than with 1,4- dioxane.