| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 215809 | The Journal of Chemical Thermodynamics | 2013 | 12 Pages |
The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted/derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► High-level computations. ► Enthalpies of formation at 298.15 K for >70 substituted furans. ► S, CP and H–Ho from 298.15 to 2000 K.
