期刊论文

Dai Yimin

英文

Chemometrics and Intelligent Laboratory Systems

0169-7439

2014

136

138-146

10.1016/j.chemolab.2014.05.013

The authors wish to express their grateful thanks to the projects of the National Science Technology Support Program of China ( 2012BAD31B08 , 2012BAC17B01 ); the National Natural Science Foundation of China ( 21376031 , 21275022 , 21075011 ); the Foundation of Hunan Province Science and Technology Department ( 2012GK3058 ); the Program of Food Science and Engineering Key Discipline in Hunan Province ; the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation ( 2014CL01 ); Innovation Experiment Program for University Students of Changsha University of Science and Technology .

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Flammability in esters is one of the most important features for preparation, storage, safe processing, handling and shipping of a substance. In this study, a new accurate group contribution-based method was presented for estimation of the flash points of ester compounds. The predicted flash points for a dataset of 80 esters were in good agreement with the experimental values. The obtained results showed the squared correlation coefficient (R2) of 0.9902, root mean square error (RMS) of 5.371K, and average absolute relative deviation (AARD) of ...