SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds
Oregon Health & Science University · University of Washington Applied Physics Laboratory
Abstract
Abstract. The SIMPOL.1 group contribution method is developed for predicting the liquid vapor pressure poL (atm) and enthalpy of vaporization Δ Hvap (kJ mol-1) of organic compounds as functions of temperature (T). For each compound i, the method assumes log10poL,i (T)=∑kνk,ibk(T) where νk,i is the number of groups of type k, and bk (T) is the contribution to log10poL,i (T) by each group of type k. A zeroeth group is included that uses b0 (T) with ν0,i=1 for all i. A total of 30 structural groups are considered: molecular carbon, alkyl hydroxyl, aromatic hydroxyl, alkyl ether, alkyl ring ether, aromatic ether, aldehyde, ketone, carboxylic acid, ester, nitrate, nitro, alkyl amine (primary, secondary, and…
Citation impact
- FWCI
- 15.35
- Percentile
- 100%
- References
- 39
Authors
2Topics & keywords
- Chemistry
- Ether
- Amide
- Alkyl
- Medicinal chemistry
- Aldehyde
- Nitro
- Organic chemistry