In this study, a simple and widely applicable approach for predicting the heat of melting (ΔHm) of organic compounds is described. The model uses only three simple molecular descriptors: rotational symmetry, flexibility, and eccentricity numbers plus measured melting points to predict the heat of melting with a root mean square error (RMSE) of 3.77KJ/Mol.
- Entropy of melting
- Heat of melting
- Molecular geometric descriptor
ASJC Scopus subject areas
- Analytical Chemistry
- Process Chemistry and Technology
- Computer Science Applications