(758g) A New Auto-Ignition Temperature Model for Pure Hydrocarbons

Computer-aided molecular design (CAMD) can provide significant improvements in process safety by developing new materials with targeted properties. Auto-ignition temperature (AIT) is one of these properties, which relates to hazard assessment.  AIT is the lowest temperature at which the compound will produce hot-flame ignition in air at atmospheric pressure without an external energy source. Accurate values for AIT are critical for the safe design and economical operation of many chemical processes. For example, AIT values has been used widely to characterize the hazard potential of chemicals in operations involving manufacture, handling, transport and storage of combustible materials,

Reported AIT values can vary by hundreds of degrees, and the experimental measurement of AIT is expensive, and laborious. In fact, for toxic, volatile, explosive and/or radioactive compounds, the measurement is difficult and may even be impossible. Thus, the development of a reliable predictive model is desirable. In this work, we have developed a three-parameter model for the accurate prediction of the auto-ignition temperature of 813 DIPPR hydrocarbons covering 72 diverse chemical classes. The model provided auto-ignition temperature predictions with a root-mean square error of 43 K, which is within the experimental uncertainty of the hydrocarbon database considered in this study.