alexa QSPR analysis of flash points.
Chemistry

Chemistry

Organic Chemistry: Current Research

Author(s): Katritzky AR, Petrukhin R, Jain R, Karelson M

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Abstract A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-parameter flash point equation with a R(2) value of 0.9247.
This article was published in J Chem Inf Comput Sci and referenced in Organic Chemistry: Current Research

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