Octanol–Water Partition Coefficients and Aqueous Solubility Data of Monoterpenoids: Experimental, Modeling, and Environmental Distribution

Terpenes and terpenoids encompass one of the most extensive valuable classes secondary metabolites. Their ten-carbon-containing oxygenated representatives, monoterpenoids, are main components plant essential oils, being widely exploited in cosmetic, pharmaceutical, food industrial areas. Due to its widespread use, it is crucial investigate their environmental distribution. Thus, new water solubility data were obtained for six monoterpenoids ((1R)-(+)-camphor, (S)-(+)-carvone, eucalyptol, (1R)-(−)-fenchone, l-(−)-menthol, (−)-menthone) at 298.2 313.2 K. Furthermore, octanol–water partition coefficients 12 (the mentioned above plus carvacrol, (±)-β-citronellol, eugenol, geraniol, linalool, thymol) measured The COSMO-RS thermodynamic model other more empirical approaches evaluated description solubilities coefficients, showing reliable predictions. Lastly, distribution different compartments was assessed through an intuitive two-dimensional chemical space diagram based on physicochemical equilibrium information reported.