Revision and Extension of a Generally Applicable Group Additivity Method for the Calculation of the Refractivity and Polarizability of Organic Molecules at 298.15 K

In a continuation and extension of an earlier publication, the calculation refractivity polarizability organic molecules at standard conditions is presented, applying commonly applicable computer algorithm based on atom group additivity method, where are broken down into their constituting atoms, these again being further characterized by immediate neighbor atoms. The contributions, carried out means fast Gauss–Seidel fitting calculus, used experimental data 5988 from literature. An subsequent ten-fold cross-validation test confirmed extraordinary accuracy prediction molar refractivity, indicated correlation coefficient R2 cross-validated analog Q2 0.9997, deviation ? 0.38, S 0.41, mean absolute 0.76%. high reliability predictions was exemplified with three classes molecules: ionic liquids silicon- boron-containing compounds. corresponding molecular polarizabilities were calculated indirectly using inverse Lorentz–Lorenz relation. addition, it could be shown that there close relationship between “true” volume molecule, revealing excellent 0.9645 7.53%.