화학공학소재연구정보센터
Journal of Chemical and Engineering Data, Vol.64, No.11, 4863-4874, 2019
Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations
The ab initio method for the prediction of the enthalpies of formation for CHON-containing organic compounds proposed earlier (Paulechka, E.; Kazakov, A. J. Chem. Theory Comput. 2018, 14, 5920-5932) has been extended to their fluorinated derivatives. A single experimental Delta H-f(m)degrees is typically available for compounds in this scope. Thus, a priori evaluation of the data quality was found to be inefficient despite all available experimental data for C-1-C-3 hydrofluorocarbons and 34 data points for medium-sized organofluorine compounds being considered. The training set was derived by analyzing the consistency of the experimental and predicted values and the removal of outliers. Significant issues with the experimental data, including inconsistency across different laboratories, were identified, and potential causes for these problems were discussed. A conservative estimate of uncertainty for the experimental Delta H-f(m)degrees of organofluorine compounds was proposed.