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. 2023 Dec 14;8(51):49037–49045. doi: 10.1021/acsomega.3c06756

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
a

Values predicted using MLR.

b

Values predicted using the SGD regression.

c

Values calculated using Benson.

d

Taken of ref (45).

e

Taken of ref (46).

f

Taken of ref (47).

g

Taken of ref (48).

h

Taken of ref (49).

i

Experimental value of this work.