Calculations of Henry's law constants for organic species using relative Gibbs free energy change

• The relative Gibbs free energy method is proposed to estimate Henry’ law constant values for the eight categories of organic molecules.
• In our paper Henry’ law constant values can be directly calculated using DFT, and no thermodynamic cycle is required.
• The standard deviation of our estimation is 1.38, 1.94, 1.55, 1.18, 1.24, 1.44, 1.49, 0.95 ln H unit, respectively, for eight categories.

An effective approach is established to estimate Henry’ law constant values (H) using density functional theory (DFT) at the level of B3LYP/6-311+G(d,p) along with a polarizable continuum model (PCM). The 319 H values for the eight categories of small organic molecules (43 alcohols, 50 amines, 24 aldehydes, 32 ketones, 33 organic fluorides, 72 organic chlorides, 32 organic bromides and 33 organic nitrates) are estimated, respectively. The Henry's law constant values estimated by this procedure are in good agreement with the experimental results with the standard deviations of 1.38 ln H unit for alcohols, 1.94 ln H unit for amines, 1.55 ln H unit for aldehydes, 1.18 ln H unit for ketones, 1.24 ln H unit for organic fluorides, 1.44 ln H unit for organic chlorides, 1.49 ln H unit for organic bromides and 0.95 ln H unit for organic nitrates, respectively.

An effective approach is established to estimate Henry’ law constant values (H) using density functional theory (DFT) at the level of B3LYP/6-311+G(d,p) along with a polarizable continuum model (PCM). The 319 H values for the eight categories of small organic molecules (alcohols, amines, aldehydes, ketones, organic fluorides, organic chlorides, organic bromides and organic nitrates) are estimated, respectively. The Henry's law constant values estimated by this procedure are in good agreement with the experimental results with the standard deviations of 1.38 ln H unit for alcohols, 1.94 ln H unit for amines, 1.55 ln H unit for aldehydes, 1.18 ln H unit for ketones, 1.24 ln H unit for organic fluorides, 1.44 ln H unit for organic chlorides, 1.49 ln H unit for organic bromides and 0.95 ln H unit for organic nitrates, respectively.Figure optionsDownload as PowerPoint slide