Investigating phase changes in cyanide-containing organic compounds with high melting points based on Quantitative Structure-Property Relationship modelling

Cyanide-containing organic compounds exhibit heat-resistant properties due to their high melting points, which can exceed 250 degrees C. These compounds find widespread applications in various industries. To predict their thermal decomposition temperatures, a straightforward model is introduced in this study. Unlike complex descriptors and computer codes, this model relies on structural parameters specific to cyanide-containing organic compounds. The investigation revealed that certain structural variables significantly influence the onset decomposition temperature. Among these, the number and type of rings play a crucial role. The model was developed and tested using a dataset of 77 experimental thermal decomposition onset temperatures for cyanide-containing organic compounds. For training and test sets comprising 62 and 15 compounds, respectively, the predicted values demonstrated good agreement with experimental data. Specifically, the coefficient of determination (R2) was 0.922 for the training set and 0.897 for the test set. The root mean square deviation (RMSD) and average absolute deviation (AAD) were 14.37 and 17.11 K for the training set, and 11.10 and 13.80 K for the test set. Furthermore, the proposed model outperformed a more complex existing model when applied to 13 cyanide-containing organic compounds. Additionally, this method can be utilized for designing cyanide-containing organic compounds with desired decomposition temperatures.