Abstract
Molecular flexibility and rotational symmetry were used to develop an empirical equation for predicting the entropy of fusion for non-rigid organic molecules. The equation was applied to a series of alkanes of varying degrees of flexibility. The heats of fusion for these compounds were estimated from additive constitutive properties. The melting point, TM, is equal to AH/AS, the ratio of heat of fusion to entropy of fusion. The equations developed for AH and AS were successfully used to estimate the melting points of these compounds.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 19-33 |
| Number of pages | 15 |
| Journal | Toxicological & Environmental Chemistry |
| Volume | 17 |
| Issue number | 1 |
| DOIs | |
| State | Published - Apr 1 1988 |
Keywords
- Molecular flexibility
- enthalpy
- entropy
- melting point
- paraffins
- rotational symmetry
ASJC Scopus subject areas
- Environmental Chemistry
- Pollution
- Health, Toxicology and Mutagenesis