A QSPR Model for Henry's Law Constants of Organic Compounds in Water and Ethanol for Distilled Spirits

Abstract Henry's law describes the vapor‐liquid equilibrium for dilute gases dissolved in a liquid solvent phase. Descriptions of vapor‐liquid equilibrium allow the design of improved separations in the food and beverage industry. The consumer experience of taste and odor are greatly affected by the liquid and vapor phase behavior of organic compounds. This study presents a machine learning (ML) based model that allows quick, accurate predictions of Henry's law constants (k H ) for many common organic compounds. Users input only a Simplified Molecular‐Input Line‐Entry System (SMILES) string or a common English name, and the model returns Henry's law estimates for compounds in water and ethanol. Training was performed on 5,690 compounds. Training data were gathered from an existing database and were supplemented with quantum mechanical (QM) calculations. An extra trees regression model was generated that predicts k H with a mean absolute error of 1.3 in log space and an R 2 of 0.98. The model is applied to common flavor and odor compounds in bourbon whiskey as a test case for food and beverage applications.