LAUSR

Abstract A methodology linking the interaction parameters of a semi-empirical model to COSMO molecular descriptors to represent the hE(x) is presented. A database of 4395 values of ester-alkane is used to check the procedure. Relationships are established for the model coefficients, ai1,i2,…ip, although only for a12 and for a second parameter k21, which governs the asymmetry of the representation of the mixing process. A discretization of the σ-profile and its statistical moments constitute two descriptors, as a vector, S σ - p r o f i l e j and S σ - m o m e n t p , for a12. A third molecular descriptor/vector, is described for k21, based on the divergence of Kullback-Leibler and the molecules size, which is presented for the first time as: S R σ - p r o f i l e = A 1 , A 2 , D KL [ p 1 ( σ ) | | p 2 ( σ ) ] , D KL [ p 2 ( σ ) | | p 1 ( σ ) ] The clustering of systems in a a12/k21-space is predictable with molecular descriptors in relation to their main interactions. An ANN-QSPR binomial estimates the parameters a12 and k21 from molecular descriptors. The methodology generalizes the procedure, acceptably representing the energetic effects of solutions (R2 > 0.9).