The flash point is an important indicator of the flammability of a chemical. For safety purposes, many data compilations report the lowest value and not the most likely. This practice, combined with improper documentation and poor data storage methods, has resulted in compilations filled with fire-hazard data that are inconsistent with related properties and between members of homologous chemical series. In this study, the flash points reported in the DIPPR 801 database and more than 1,400 other literature values were critically reviewed based on measurement method, inter-property relations, and trends in chemical series. New measurements for seven compounds illustrate the differences between experimental flash points and data commonly found in fire-hazard compilations. With a critically reviewed set of experimental data, published predictive methods for the flash point were evaluated for accuracy.

The flash point is an important indicator of the flammability of liquids and solids. Many methods of estimating the flash point of pure chemicals have been published, but these methods either rely on accurate thermodynamic data or are limited to hydrocarbons. This work presents a method of estimating the flash point of general organic compounds based entirely on structural contributions. The proposed correlation results in an average absolute deviation of 2.84% from experimental values for more than 1,000 organic compounds. © 2010 American Institute of Chemical Engineers Process Saf Prog, 2010

The lower flammability limits of 18 C x H y O z N w liquids were measured as a function of initial temperature in an ASHRAE 12 L style apparatus. Results indicate that the calculated adiabatic flame temperature is not constant, as previously reported but rather decreases with increasing temperature. Consequently, the modified Burgess−Wheeler law does not accurately predict the effect of temperature on the lower flammability limit. Though few direct comparisons are possible, previously reported data agree well with the values measured in this study.

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An automated property prediction package has been developed that permits rapid evaluation of group-contribution, corresponding states, empirical, and theoretical property estimation methods. The property prediction package, which is part of the DIPPR Information And Data Evaluation Manager (DIADEM) software, is used in conjunction with the DIPPR 801 database to develop and test new prediction methods. The software is freely available to all DIPPR sponsor companies, but is also commercially available. The estimation engine is based on an automated SMILES (Simplified Molecular Input Line Entry Specification) formula parser to provide required molecular structural information, retrieval of required secondary properties from the DIPPR database, and defined rules for the method. Automatic comparisons of predicted values to experimental data in the DIPPR database can be made for properties at specified accuracy levels, by chemical family or type, or over the entire database. This allows evaluation of the relative effectiveness of methods for specific chemical families and tailoring of the selected method to specific chemical classes. New methods can readily be added by input using a simple input form. Nearly 200 thermophysical property prediction methods are currently available in DIADEM.