Prediction of Standard Enthalpy of Combustion of Pure Compounds Using a Very Accurate Group-Contribution-Based Method

摘要

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 die 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.