A Reliable Simple Cor relation fo r prediction of the flash point of aliph atic amin es from molecular contributions

The flash point is an important indicato r of the fl ammability of liquids a nd solids. Many methods of estim ating the flash point of pure che micals have been published, but these methods either re ly on accurate thermodynamic dat a. This work introduces a simple method for pr ediction of the flash point of different classes o f flammable amines, which are important for sa fety measur es in industrial processes. Different amines incl ude aliphati c amines su ch as primary, secondar y, tertiary. The proposed correlati on is based on the contribution of some specific molecular moieties and function al groups, w hich can easily be used for any typ es of aliphatic amines. Elemental composition is used as a original function. Intermolecular forces are im portant in this method, which are counted by a correcting function. T he predicted flash point for different classes of aliphatic a mines inclu ding ۸۳ diverse compounds are in good agree ment with the measured values s uch that th e root mea n square (rms) and average absolu te deviation s are ۱۸ and ۱۴.۹ K, respectively. The estimated flash points for ۵ f urther amines containin g complex molecular structures an d multifun ctional che micals have been comp ared with one of the best available p redictive methods, whi ch give much lower val ues of the rm s and average absolute deviations.

کلیدواژه ها:

Flash point ، flammability amine ، derivative ، molecular moiety ، safety