Table 9. Comparison between Literature and Predicted Values of −ΔfHm° (g, 298.15 K) in kJ mol–1 and Benson.
compound | literature | predicteda | Δ | predictedb | Δ | Bensonc | Δ |
---|---|---|---|---|---|---|---|
coumarin | 176.8d | 176.8 | 0 | 179.4 | 2.6 | 173.7 | –3.1 |
3-hydroxycoumarin | 367.7e | 353.6 | –14.1 | 354.3 | –13.4 | 371.1 | 3.4 |
4-hydroxycoumarin | 351.4e | 349.5 | –1.9 | 350.7 | –0.7 | 371.1 | 19.7 |
5-hydroxycoumarin | 344.9f | 345.4 | 0.5 | 347.0 | 2.1 | 371.1 | 24.6 |
6-hydroxycoumarin | 339.8g | 341.3 | 1.5 | 343.4 | 3.6 | 371.1 | 31.3 |
7-hydroxycoumarin | 337.5f | 337.2 | –0.3 | 339.7 | 2.2 | 371.1 | 33.6 |
8-hydroxycoumarin | 349.2f | 333.0 | –16.2 | 336.0 | –13.2 | 371.1 | 21.9 |
5-methoxycoumarin | 329.7h | 327.9 | –1.8 | 329.2 | –0.5 | 327.1 | –2.6 |
6-methoxycoumarin | 321.5h | 323.8 | 2.3 | 325.5 | 4.0 | 327.1 | 5.6 |
7-methoxycoumarin | 321.6h | 319.7 | –1.9 | 321.9 | 0.3 | 327.1 | 5.5 |
8-methoxycoumarin | 314.2h | 315.6 | 1.4 | 318.2 | 4.0 | 327.1 | 12.9 |
7M4MC | 383.6i | 384.9 | –1.3 | 382.2 | 1.4 | 415.5 | 31.9 |