The free-energy perturbation method has been applied to the calculation of the difference in partition coefficients (P) between methanol and ethanol partitioned between water and carbon tetrachloride; calculated and experimental values agree to within 0.06 log P units.
|Number of pages||3|
|Journal||Journal of the Chemical Society, Chemical Communications|
|Publication status||Published - 1989|
Essex, J. W., Reynolds, C. A., & Richards, W. G. (1989). Relative partition coefficients from partition functions: A theoretical approach to drug transport. Journal of the Chemical Society, Chemical Communications, 16, 1152-1154. https://doi.org/10.1039/C39890001152