Calculation of the partial volume of organic compounds and polymers

Steinkopff eBooks2007pp. 20–39

Citations Over TimeTop 1% of 2007 papers

Abstract

A novel, universal and easy-to-use approach is presented which allows the ab initio calculation of partial volumes of organic compounds, valid for aqueous solutions at 25°C. The method is based on Traube’s additivity principle and concept of volume increments for atoms. His concept, however, was improved considerably by manifold adaptations, corrections, and completions. Major improvements were performed in context with the increments for nitrogen, and the decrements for ring formation. Moreover, a procedure was developed for linking tabulated volumes of inorganic ions to calculated volumes of organic residues. The validity of our approach was confirmed by a systematic comparison of calculated and experimental volumes of different classes of organic and biochemical compounds, including small molecules and polymers of nonionic and ionic nature. The vast majority of calculated volumes is within a range of ± 2%, if compared with the experimental values. A detailed table summarizing calculated and experimental partial volumes of diverse organic and biochemical molecules is presented and allows estimation of errors to be expected when performing calculations of substances of unknown volume. The table may also be used as a powerful database for many purposes. The prediction of partial volumes of compounds of quite different structure and composition is of great importance for many fields of research: correct interpretation of the results from ultracentrifugal and solution scattering studies, statements on various solute-solvent interactions, etc.

Citations Over TimeTop 1% of 2007 papers

Abstract

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