《A new group contributionbased method for estimation of flash point temperature of alkanes》.pdfVIP

J. Cent. South Univ. (2015) 22: 30−36 DOI: 10.1007/s11771-015-2491-0 A new group contribution-based method for estimation of flash point temperature of alkanes 1, 2 2 1 1 2 DAI Yi-min(戴益民) , LIU Hui(刘辉) , CHEN Xiao-qing(陈晓青) , LIU You-nian(刘又年) , LI Xun(李浔) , ZHU Zhi-ping(朱志平)2 2 2 , ZHANG Yue-fei(张跃飞) , CAO Zhong(曹忠) 1. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China; 2. School of Chemistry and Biological Engineering, Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, Changsha University of Science and Technology, Changsha 410004, China © Central South University Press and Springer-Verlag Berlin Heidelberg 2015 Abstract: Flash point is a primary property used to determine the fire and explosion hazards of a liquid. New group contribution-based models were presented for estimation of the flash point of alkanes by the use of multiple linear regression (MLR) and artificial neural network (ANN). This simple linear model shows a low average relative deviation (AARD) of 2.8% for a data set including 50 (40 for training set and 10 for validation set) flash points. Furthermore, the predictive ability of the model was evaluated using LOO cross validation. The results demonstrate ANN model is clearly superior both in fitness and in prediction performance. ANN model has only the average absolute deviation of 2.9 K and the average relative deviation