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Simpol.1: A Simple Group Contribution Method For Predicting Vapor Pressures And Enthalpies Of Vaporization Of Multifunctional Organic Compounds, James F. Pankow, William E. Asher

Physics Faculty Publications and Presentations

The SIMPOL.1 group contribution method is developed for predicting the liquid vapor pressure p^o_L (atm) and enthalpy of vaporization Δ H_vap (kJ mol^-1) of organic compounds as functions of temperature (T). For each compound i, the method assumes log₁₀p^o_L,i (T)=∑_kν_k,ib_k(T) where ν_k,i is the number of groups of type k, and b_k (T) is the contribution to log₁₀p^o_L,i (T) by each group of type k. A …