Flash‐point prediction of fragrances or flavours accounting for non‐ideality of the liquid phase

Abstract

AbstractThe flammability classifications of flavour and fragrance oils are determined from their flash‐point temperatures, which are of critical importance for safety and regulatory considerations. The reliable prediction of flash points for our products is a business need challenged by the sheer number of ingredients present in a typical formulation, ranging from dozens to hundreds of ingredients, and their chemical diversity. To assess the predictability of flash points for the complex mixtures relevant to our industry, we consider five model mixtures of 15 perfume and flavour raw materials, with a variety of chemical functionalities, and apply Le Chatelier('s rule together with vapour pressure curves from the Design Institute for Physical Properties (DIPPR) database and activity coefficients predicted from the Modified UNIFAC (Dortmund 1993) group contribution model. Flash‐point temperatures of the 15‐compound model mixtures were predicted with an accuracy of ±2°C, compared with experimental data, when taking into account the non‐ideality of the liquid phase.