Esters flash point prediction using artificial neural networks

J Comput Chem. 2013 Feb 15;34(5):355-9. doi: 10.1002/jcc.23139. Epub 2012 Sep 28.

Abstract

In this article, an artificial neural network to predict the flash point of 95 esters was implemented. Four variables were used for its development. A neural network with 4-5-8-5-1 topology was encountered to gain the best agreement of the experimental results with those predicted (square correlation coefficient (R(2)) and root mean square error were 0.99 and 5.46 K for the training phase and 0.96 and 13.02 K for the testing set).

MeSH terms

  • Esters / chemistry*
  • Neural Networks, Computer*

Substances

  • Esters