Journal of Chemistry

Research Article

Significance of Theoretical Decomposition Enthalpies for Predicting Thermal Hazards

Table 1

Comparison of presently available predictive methods. The second column indicates which kind of measurements (SC and/or PH) are used to assess the predictive value of the method. In the third column, y/n indicates whether (y) or not (n) PH data for ortho compounds are included in the test set. In the last column, stands for the empirical parameter of present models; that is, it is equal to either when (2) is used or when using (4). and values are in kJ/mol.
Model reference Cell PH/ortho
Models for SC data
Reference [9] SC n 22 — 6 0.91 0.84 ——— 
Reference [8]    — 3 0.85 0.73 — 65 — 
Reference [10]    — 3 0.98 0.97 — 22 — 
Reference [10]    — 4 0.98 0.97 — 20 — 
Reference [12] SC n 22 — 3 0.93 0.86 — —— 
Equation (2)   — 1 0.90 0.86 — 57 — 0.64
Equation (4)    — 1 0.93 0.91 — 43 — 0.97
Models for PH data and nonortho compounds
Reference [13] PH n 31 11 4 0.91 0.86 0.84 68 56  
Equation (2)     1 0.67 0.63 0.90 72 75 0.54
Equation (4)     1 0.69 0.66 0.92 65 65 0.85
Models for PH data and ortho compounds
Reference [13] PH y 27 8 4 0.94 0.91 0.42 55 112  
Equation (2)     1 0.68 0.61 0.30 140 130 0.61
Equation (4)     1 0.66 0.60 0.24 126 138 0.93
Generic models for PH data
Reference [13] PH y 58 19 4 0.84 0.81 0.43 65 96  
Equation (2)     1 0.69 0.65 0.44 105 100 0.58
Equation (4)     1 0.68 0.65 0.41 95 94 0.89
Reference [14] PH y 55 22 7 0.77 0.64 0.70 66 92  
Reference [14]     4 0.76 0.66 0.67 66 — 
Reference [14]     7 0.74 0.68a 0.75 67 86  
Reference [15]      7 0.86 0.79 0.84 53 82  
Reference [15]      4 0.76 0.70 0.79 65 88  
Equation (2)     1 0.59 0.55 0.70 92 129 0.54
Equation (4)     1 0.58 0.54 0.68 88 114 0.84
Generic models for all compounds/sample cells, fitted using SC data
Equation (2) SC n 5 17 1 0.94 0.88 0.90 40 54 0.61
Equation (4)     1 0.91 0.85 0.94 40 43 0.95
Equation (2) SC + PH n 5 59 1 0.94 0.88 0.81 40 74 0.61
Equation (4)     1 0.91 0.85 0.84 40 64 0.95
Equation (2) SC + PH y 5 94 1 0.94 0.88 0.68 40 98 0.61
Equation (4)     1 0.91 0.85 0.68 40 88 0.95
7-fold cross validation.