LAUSR

Abstract Enthalpy (heat) of fusion of cyclic and acyclic hydrocarbons can determine molecular packing in crystals, which can be useful in correcting thermochemical data to a standard state when combined with other thermodynamic properties. An improved model is derived from a core correlation for reliable prediction of their enthalpy of fusion. The reported data are 286 for deriving and testing the new models. The calculated outputs of core and the improved correlations are compared with one of the best methods where the values of average absolute deviation (AAD) of the external set for prediction of the enthalpy of fusion by the improved correlation and comparative model are 2.24 and 3.66 kJ mol−1, respectively. Internal cross-validation of the improved correlation shows that values of leave-one-out (LOO CV) and 5-fold cross-validation (5-fold CV) are 0.972 and 0.968, respectively, which confirm that it is robust, well-behaved, and more importantly, not the over-fitted model.