Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthalpies of wide range organic pollutants only from their structural functional groups. Using such an extended dataset comprising 1694 organic chemicals from 77 diverse material classes benefits the generalizability and reliability of the study. The new suggested collection of 12 functional groups and a simple linear regression lead to promising statistics of R2 = 0.958, Q2Loo = 0.956, and δAEE57 kJ·mol−1 for the whole dataset. Moreover, unknown experimental formation enthalpies for 27 organic pollutants are estimated by the presented approach. The resultant model needs no technical software/calculations, and thus can be easily applied by a non-specialist user.