Khadicar, P.V., Mandloi, D., Bajaj, A. and Joshi, S. (2003) QSAR Study on Solubility of Alkanes in Water and Their Partition Coefficients in Different Solvent Systems Using PI Index. Bioorganic & Medicinal Chemistry Letters, 13, 419-422.
https://doi.org/10.1016/S0960-894X(02)00953-8

has been cited by the following article:

• TITLE: Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study

  AUTHORS: Mikhail Yu. Gorbachev, Natalia N. Gorinchoy

  KEYWORDS: Solubility in Water, Reaction Rate Constants, n-Alkanes, Nitronium Cations, Orbital Controlled Interactions, DFT Calculations

  JOURNAL NAME: International Journal of Organic Chemistry, Vol.12 No.2, June 9, 2022

  ABSTRACT: The new theoretical models describe both the solubility S of the shot chain n-alkanes in water at 298.15 K, and their reaction rate constants k with nitronium cation NO2+ at 293.15 K on the basis of their molecular orbital characteristics. It is shown that both the quantities S and k are determined by the energies Eorb of the specific virtual (for S) and occupied (for k) molecular orbitals of these n-alkanes. The obtained regression equations confirm the theoretically found dependences of S and k on the absolute value of Eorb. This fact demonstrates that the electronic structure particularities of the studied n-alkanes play a crucial role in both their above-mentioned physicochemical properties.