Modeling the Solubility of Aliphatic Alcohols Via Molecular Descriptors
Gustavo Pablo Romanelli, Claudia Martino, Eduardo Alberto Castro · SSRN Electronic Journal · 2001
We compare several QSPR models for predicting the aqueous solubility of aliphatic alcohols on the basis of physical (structural and electronic) descriptors. Results are compared with previously published data obtained from topological descriptors and with available experimental results. Our results are quite good and it is noted that there is a remarkable improvement on going from linear models in one variable to the quadratic equations in several variables. Some further possible extensions are discussed.