On the Solubility of Ferrocene in Nonaqueous Solvents

The solubility of ferrocene in various organic solvents is important because of its application in chemical process and its role as a standard electrochemical probe in nonaqueous systems. A multilinear quantitative structure property relationship (QSPR) model based on theoretical descriptors and a new linear solvation energy relationship (LSER) model based on empirical scales of solvents are suggested for Ostwald solubility coefficient of ferrocene in 35 organic solvents. The constructed models were validated using different statistical approaches such as internal validation and external test set. In addition to excellent external prediction ability, QSPR and LSER models covered 94 and 92% of cross-validated variance, respectively. The proposed models confirmed the role of polar interactions and basicity of solvents during the solvation of ferrocene in organic phase.