Hydrogen Solubility in Hydrocarbon and Oxygenated Organic Compounds

Abstract

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.

Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium

“…In addition, the slope of these two sets of gases is opposite. This was already observed in our previous paper [71] where solubility was investigated in phenol-and furan type solvents: a gas that features association sites will dissolve better, and its solubility decreases with temperature (increasing Henry constant); on the opposite, the solubility of very light, non hydrogen-bonding gases is driven by free volume available in the solvent [72], which increases with temperature: their solubility increases with temperature, or their Henry constant decreases.…”

Use of a non additive GC-PPC-SAFT equation of state to model hydrogen solubility in oxygenated organic compounds

“…From earlier studies [12], it appears that the impact of the non-additivity of the square wells on hydrogen/n-alkane systems is negligible (this means that H 2 /CH 2 and H 2 /CH 3 are zero), thus in the equation 34, we only need to determine the value of between H 2 and an oxygenated group. Using the available data of Henry constants of hydrogen in different solvents (which are published in Trinh et al [34]) in predictive GC-PPC-SAFTmodel, for H 2 /oxygenated groups is regressed and shown in Table 2. The value of for H 2 /-O-was found to be very small (-0.007).…”

Ru-(Mn-M)OX Solid Base Catalysts for the Upgrading of Xylitol to Glycols in Water

“…An increase of H 2 pressure from 60 to 100 bar at 200 • C doubles the molar fraction of H 2 solubilized in aqueous solution [41]. However, catalytic activity increased only slightly from 52 to 59 h −1 , suggesting that the solubility of H 2 in water was not the limiting step.…”