A novel boiling point relationship has been derived from melting temperature and relevant structural features. In this model, the boiling points of 1419 organic compounds are calculated from their melting points, rotational symmetries, and from a simple atomic contribution scheme which includes all atoms and accounts for the donor hydrogen atoms in a hydrogen-bonding molecule. The regression gives a correlation coefficient (r2) of 0.913 and a standard error (s) of 28.1 K. Despite its simplicity, the proposed model is comparable in accuracy to two widely accepted boiling point estimation methods.
ASJC Scopus subject areas
- Environmental Engineering
- Environmental Chemistry
- Health, Toxicology and Mutagenesis