TITLE:
Design of New Anilines with Predicted Values of Their Octanol/Water Partition Coefficients
AUTHORS:
Fatogoma Diarrassouba
KEYWORDS:
Design, Aniline, QSPR Model, Octanol/Water Partition Coefficient, Standard Thermodynamic Quantity of Formation
JOURNAL NAME:
Computational Chemistry,
Vol.14 No.4,
October
22,
2026
ABSTRACT: In our previous work, we established a predictive QSPR (Quantitative Structure-Property Relationship) model for the octanol/water partition coefficient based on ionization energy (IE), electronic energy (ET), and dipole moment (μ). This model has been shown to be suitable for predicting the properties of new anilines falling within its applicability domain, with a 95% confidence level. The present study, which builds upon that earlier work, aims to expand the dataset for this family of compounds by designing new anilines that fit the model’s applicability domain and predicting their octanol/water partition coefficients. In this context, we designed a series of thirty-three (33) new anilines. All these molecules were optimized at the B3LYP/6-311G (d, p) level of theory, and vibrational frequencies were calculated at the same level. The calculated octanol/water partition coefficients for these molecules indicate that they are all lipophilic. The formation reaction for these new compounds proceeds spontaneously, accompanied by heat release and a decrease in disorder.