Krossing: Cover Contribution in ChemPhysChem - Melting Point Prediction
Is Universal, Simple Melting Point Prediction Possible?
Dr. Ulrich P. Preiss, Witali Beichel, Anna M. T. Erle, Dr. Yauheni U. Paulechka and Prof. Dr. Ingo Krossing
Article first published online: 14 NOV 2011 | DOI: 10.1002/cphc.201190080
The picture shows that even apparently perfect crystals that are grown under microgravity conditions may exist as several polymorphs at the same time. This is one of the main reasons that for the same substance, measured melting points can vary appreciably. A multitude of other sources of these differences are investigated on p. 2959 by I. Krossing et al. for organic salts. A simple formula for the calculation of the melting point is derived. It can be formally split into melting enthalpy and entropy. Thus, a description of the lattice's long-range order is gained. This formula can also be integrated into a computational tool and used as an automated batch prediction method. Image credits: Crystals by NASA; droplets by Dustin Moore.