Henry’s Law Constant of Noble Gases in Water, Methanol, Ethanol, and Isopropanol by Experiment and Molecular Simulation

Henry’s law constant data for the noble gases helium, neon, argon, krypton, xenon, and radon in the pure solvents water, methanol, ethanol, and propan-2-ol are predicted over a wide temperature range by molecular simulation. Furthermore, gas solubility measurements are carried out for neon, krypton, and xenon in propan-2-ol, yielding experimental Henry’s law constant values that are employed, together with data from the literature, to evaluate present simulation results. Suitable molecular force field models are identified for each binary system, and new models for helium and neon are presented. By examining the entire set of binary systems, a characteristic trend of the solubility behavior concerning the molecular size of the solutes and solvents is identified. The present work contributes consistent Henry’s law constant data for 24 binary solute–solvent pairs over the entire relevant temperature range and improves the database considerably.