Solubility of water in n-alkanes: New experimental measurements and molecular dynamics simulations

Abstract

The solubility of water in n-hexane, n-heptane, n-undecane and n-hexadecane was experimentally determined at atmospheric pressure from 282 K to 318 K, using the Karl-Fischer coulometric method. The standard thermodynamic functions of solution and solvation were estimated from the experimental results and interpreted according to the density and molecular composition of the solvents. The new data provides a coherent, high accuracy set of results, which adds to existing data (n-hexane, n-heptane), while filling an important gap in the literature for much less studied n-alkanes such as n-undecane and n-hexadecane. Atomistic molecular dynamics simulations of water at infinite dilution in the same solvents and in n-tetradecane are presented and analysed, providing molecular level insight into the solvation process and structure of the solutions.