A priori prediction of the octanol-water partition coefficient (Kow) of ionic liquids was written by Lee, Bong-Seop;Lin, Shiang-Tai. And the article was included in Fluid Phase Equilibria in 2014.Reference of 125652-55-3 This article mentions the following:
The octanol-water partition coefficient (Kow) of ionic liquids (ILs) is an important indicator for its toxicity and environment impact. In this work, the Kow is determined from the ratio of infinite dilution activity coefficient of IL in the water-rich and octanol-rich phases. In particular, the Pitzer-Debye-Hueckel (PDH) model combined with the predictive COSMO-SAC model is used for calculating the activity coefficients A root-mean square deviation of 0.75 is achieved for log Kow, or a factor of 4 in Kow, for a total of 67 ILs at ambient condition. The long-range coulomb interactions (from the DH model) contribute an almost constant value of -1.35 to log Kow, regardless of the type of IL. The change of log Kow with the mol. structure of IL is found to be dominated by the short-range attractive interactions between the IL and the solvents, including the hydrogen bonding and nonhydrogen bonding surface interactions. The combination of PDH and COSMO-SAC models provides not only the quant. predictions of Kow of ILs and but also phys. insights to the relations between Kow and the mol. structure of ILs. In the experiment, the researchers used many compounds, for example, 1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3Reference of 125652-55-3).
1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Reference of 125652-55-3