Using QSPR Models to Predict the Enthalpy of Vaporization of 209 Polychlorinated Biphenyl Congeners

Quantitative Structure–Property Relationship (QSPR) models to correlate the vaporization enthalpies (ΔvapHm) of a set containing biphenyl and 16/26 Polychlorinated Biphenyls (PCBs) with their conceptual Density Functional Theory (DFT)‐based global reactivity parameter such as electrophilicity index (ω) along with the energy of lowest unoccupied molecular orbital (ELUMO) and the number of chlorine substituents (NCl) as descriptors are presented. A good coefficient of determination (r2=0.976/0.858) and internal predictive ability ($\rm{ r_{{\rm{cv}}}^2 }$=0.948/0.758) values are obtained indicating the significance of the considered descriptors in the property analysis. The developed model is used to predict ΔvapHm of the remaining 193/183 PCB congeners.