Rarey-Nannoolal Property Estimation

Normal boiling point · Vapor pressure · Critical properties (T_c, P_c, V_c) — by group contribution from molecular structure

T = °C

SMILES: acetone · n-decane · aspirin · perfluoroethane Names: caffeine · ethanol · benzoic acid · diethyl ether

The methods. Group-contribution estimation of pure-component properties developed by J. Rarey, Y. Nannoolal and co-workers:
Part 1 — normal boiling point: Fluid Phase Equilibria 226 (2004) 45–63. Part 2 — critical properties: Fluid Phase Equilibria 252 (2007) 1–27. Part 3 — vapor pressure: Fluid Phase Equilibria 269 (2008) 117–133.
Independent reimplementation on RDKit by Rareytec Co., Ltd. — estimates are for orientation and should be verified against experimental data for critical use.