Comment on "Determination of Diffusion Coefficient of Organic Compounds in Water Using a Simple Molecular-Based Method [Gharagheizi, Ind. Eng. Chem. Res. 2012, 51, 2797-2803]"

Authors: Sierra Rayne

In his article, Gharagheizi [Ind. Eng. Chem. Res. 2012, 51, 2797-2803] claims to develop a novel three-parameter equation for the calculation/prediction of the diffusion coefficient of nonelectrolyte organic compounds in water at infinite dilution. In contrast, many of the compounds investigated in this work are electrolytes in pure water at infinite dilution. Consequently, the molecular modeling efforts on the non-ionized molecular speciation of each compound were - in many cases - conducted on species that would not be dominantly present under the experimental conditions the modeling efforts are being developed against.

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[v1] 2013-03-19 11:46:07

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