Water‐Dragging Ability of Aromatic Compounds in Octanol‐Water Systems: A Quantitative Approach by Spectra Deconvolution

Abstract

AbstractThis is the first time that the water‐dragging ability of aromatic compounds partitioning in octanolwater biphasic systems is experimentally estimated by a quantitative spectral deconvolution model. The water‐dragging amount, Δ f value, measured by the quantitative model is based on the integrations of peak area increments of component peaks deconvoluted from O‐H modes of water and octanol molecule, recorded by a Fourier‐transformed infrared spectrophotometer. The stoichiometry hydration capacity, Δ fw, is derived from the corresponding Δ f values. Without any tedious experimental procedure or complicated modeling calculation, the Δ fw value is able to give the required solute‐water hydration information. Such an advantage can't be provided by other techniques applied in the field of water‐dragging ability investigation. Six aromatic compounds were used for the method validation. The Δ fw data obtained by this model are generally consistent with literature‐known values. The efficiency of this quantitative spectral deconvolution model can solve the state of aggregations and the structure of hydrates existing in the organic phase. Moreover, this deconvolution model also has the ability to be extended further to investigate the environmental and biological problems related to the organic chemical portioning in the aqueous and non‐aqueous phases.