The partition coefficient log P of neutral species between water and an organic species is an important physical property, playing a significant role in various fields such as drug discovery and separation processes . This property captures the ratio of concentrations of a chemical species in two immiscible solvents. For pharmaceutical applications, the partition coefficient of an Active Pharmaceutical Ingredient (API) indicates its hydrophobicity/hydrophilicity and is thus a critical indicator for its pharmacokinetics and physical properties of potential drug candidates . In separation processes, the partition coefficient between water and an organic solvent is key for determining the most effective methods for separating species impacting both the yield and purity . While water/octanol partition coefficients of neutral species are widely available, data for water and other organic solvents, such as toluene/water are limited. Toluene/water partition coefficients offer better physiological relevance compared to water/octanol . Consequently, models that predict toluene/water partition coefficients for a wide spectrum of neutral species are highly desired.