- Feature Paper
- Article
Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization
- Shrinjay Sharma,
- Richard Baur,
- Marcello Rigutto,
- Erik Zuidema,
- Umang Agarwal,
- Sofia Calero,
- David Dubbeldam and
- Thijs J. H. Vlugt
Entropies for alkane isomers longer than C10 are computed using our recently developed linear regression model for thermochemical properties which is based on second-order group contributions. The computed entropies show excellent agreement with expe...

