Hydrogen Solubility in Hydrocarbon and Oxygenated Organic Compounds

The hydrogen solubility in 42 organic compounds including alcohols, aldehydes, carboxylic acid, esters and ethers, glycols, n-alkanes, and water is investigated. For this purpose, the Henry's constant is collected or computed from different sources. After removing incoherent data, two temperature correlations are proposed whenever possible. Their average deviation is consistent with experimental uncertainty between 5 % and 10 %. Further data reduction could then be performed by comparing the Henry's constant behavior among solvents. Monte Carlo molecular simulation is used to produce pseudoexperimental Henry's constant data at high temperature in 19 oxygen-bearing compounds such as alcohols, linear ketones, ethers, esters (573.15 K to 723.15 K) within average statistical uncertainties of 8 %. The molecular simulation results show the same trends as those of the experimental data. The database analysis shows that the hydrogen Henry's constants generally decrease with molecular weight and depend on chemical family in following way: H-diols > H-alcohols > H-esters > H-aldehydes > H-ethers > H-alkanes. It always decreases with temperature. The slope of ln H vs 1/T depends little on chemical family. At high temperature, a few experimental data confirm the observation of molecular simulation showing an increase of this slope.