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Illuminating Flash Point: Comprehensive Prediction Models

Illuminating Flash Point: Comprehensive Prediction Models

Tu C Le, Mathew Ballard, Phillip Casey, Ming S Liu, David A Winkler

Mol Inform. 2015 Jan;34(1):18-27.

PMID: 27490859

Abstract:

Flash point is an important property of chemical compounds that is widely used to evaluate flammability hazard. However, there is often a significant gap between the demand for experimental flash point data and their availability. Furthermore, the determination of flash point is difficult and costly, particularly for some toxic, explosive, or radioactive compounds. The development of a reliable and widely applicable method to predict flash point is therefore essential. In this paper, the construction of a quantitative structure - property relationship model with excellent performance and domain of applicability is reported. It uses the largest data set to date of 9399 chemically diverse compounds, with flash point spanning from less than -130 °C to over 900 °C. The model employs only computed parameters, eliminating the need for experimental data that some earlier computational models required. The model allows accurate prediction of flash point for a broad range of compounds that are unavailable or not yet synthesized. This single model with a very broad range of chemical and flash point applicability will allow accurate predictions of this important property to be made for a broad range of new materials.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AS2121248	Flash Point			Price

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