Modeling the temperature dependence of the Henry's law constant of organic solutes in water

Predicting Temperature-Dependent Aqueous Henry’s Law Constants Using Group Contribution Methods

“…The firstand second-order methods from this study are comparable to the methods of Lau et al 19 and better than the method of Kuḧne et al 18 for hydrocarbons. However, in general the methods of Kuḧne et al 18 and Lau et al 19 (when applicable) are more accurate for compounds with functional groups.…”

“…The firstand second-order methods from this study are comparable to the methods of Lau et al 19 and better than the method of Kuḧne et al 18 for hydrocarbons. However, in general the methods of Kuḧne et al 18 and Lau et al 19 (when applicable) are more accurate for compounds with functional groups. This is partially because the comparisons use experimental values as reference values with these methods, whereas the methods of this study use predicted values for reference values.…”

“…The Sedlbauer et al 7,14,15 method applies to the smallest group of compounds. It does not perform as well as the Lau et al 19 methods. However, the Lau et al 19 methods use an experimental reference value whereas the Sedlbauer et al 7,14,15 method is completely predictive.…”

“…This method only predicts coefficient "B" in eq 4. Lau et al 19 developed both bond and group contribution methods. From a statistical standpoint, these methods are equivalent in their prediction capabilities.…”

“…The Lau et al 19 methods have comparable overall performances, but the group-contribution method applies to more of the compounds included in the comparison. The Lau et al 19 methods are better than the Kuḧne et al 18 method, and this can be attributed to the additional temperature-dependent coefficient. The Sedlbauer et al 7,14,15 method applies to the smallest group of compounds.…”