Simple approach for prediction of melting points of organic molecules containing hazardous peroxide bonds

چکیده مقاله

In this work, a new and simple method is proposed to estimate the melting points of hazardous organic peroxide compounds including hydroperoxides, dialkyl peroxides, primary and secondary ozonides, peroxyacids, diacyl peroxides and alkyl peroxyesters compounds. This method can be applied for any peroxide compound with general formula CxHyOz to predict its melting point on the basis of elemental composition and specific structural moieties as additive and non-additive functions. It was applied for 104 different peroxide compounds including complex molecular structures. The predicted results give more reliable results in comparison to two of the best available methods. The average and maximum percent deviations of the new method are 6.8 and 21.1, respectively, which are lower than corresponding predicted values of Joback–Reid (24.1 and 101.9) and Jain–Yalkowsky (25.4 and 211.1).