화학공학소재연구정보센터
Energy & Fuels, Vol.25, No.6, 2651-2654, 2011
Prediction of Standard Enthalpy of Combustion of Pure Compounds Using a Very Accurate Group-Contribution-Based Method
The artificial neural network group contribution (ANN-GC) method is applied to estimate the standard enthalpy of combustion of pure chemical compounds. A total of 4590 pure compounds from various chemical families are investigated to propose a comprehensive and predictive model. The obtained results show the squared correlation coefficient (R-2) of 0.999 99, root mean square error of 12.57 kJ/mol, and average absolute deviation lower than 0.16% for the estimated properties from existing experimental values.