Table 3.
Thermochemical data of furan and its derived species.
| Species | Structure | ΔfH298k° (kcal/mol) |
S298K° (cal/mol/K) |
Cp° (T) (cal/mol/K) |
|||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 298 | 400 | 500 | 600 | 800 | 1000 | 1500 | 2000 | ||||
| Furan* |
|
−8.23 | 65.2 | 15.5 | 21.1 | 25.6 | 29.2 | 34.3 | 37.7 | 42.7 | 45.4 |
| Furyl-2* |
|
59.0 | 66.5 | 15.1 | 20.1 | 23.9 | 27.0 | 31.3 | 34.2 | 38.2 | 40.3 |
| Furyl-3* |
|
59.2 | 66.3 | 15.0 | 19.9 | 23.8 | 26.9 | 31.2 | 34.1 | 38.1 | 40.3 |
| Methylfuran* |
|
−18.9 | 73.8 | 21.2 | 27.8 | 33.3 | 37.9 | 44.8 | 49.6 | 56.6 | 60.5 |
| FurylCH2* |
|
14.4 | 72.6 | 21.3 | 28.0 | 33.3 | 37.4 | 43.3 | 47.3 | 53.2 | 56.4 |
| C4H5O-2 |
|
18.1 | 68.2 | 21.4 | 26.1 | 30.2 | 33.7 | 39.1 | 42.7 | 43.7 | 44.7 |
| C4H5O-3 |
|
8.45 | 68.1 | 21.2 | 25.8 | 29.9 | 33.4 | 38.9 | 42.5 | 43.6 | 44.7 |
| Furan25H |
|
−14.18 | 65.1 | 15.9 | 23.0 | 28.9 | 33.6 | 40.7 | 45.7 | 57.3 | 61.4 |
| Furan23H |
|
−21.76 | 67.0 | 21.7 | 27.0 | 31.6 | 35.7 | 42.0 | 46.2 | 48.2 | 50.0 |
| THF-2yl |
|
−4.09 | 71.9 | 24.9 | 31.1 | 36.2 | 40.6 | 47.2 | 51.3 | 53.2 | 55.0 |
| THF-3yl |
|
−1.59 | 71.9 | 24.9 | 31.1 | 36.3 | 40.6 | 47.2 | 51.3 | 53.2 | 55.0 |
| THF |
|
−44.08 | 69.3 | 25.2 | 32.0 | 37.7 | 42.6 | 50.0 | 54.8 | 57.7 | 60.2 |
| FurylCH2O |
|
0.25 | 82.4 | 26.4 | 33.4 | 38.8 | 43.0 | 48.8 | 53.0 | 67.3 | 72.7 |
| CHCHCHCO* |
|
66.4 | 74.5 | 19.7 | 23.5 | 26.4 | 28.7 | 32.2 | 34.7 | 38.4 | 40.5 |
| CHCCHCHO |
|
67.0 | 82.8 | 19.0 | 22.3 | 25.1 | 27.4 | 30.9 | 33.3 | 37.3 | 40.3 |
| CH2CHCHCHO |
|
23.9 | 83.1 | 20.7 | 25.1 | 28.8 | 31.9 | 36.7 | 40.0 | 45.8 | 50.1 |
| CHCHCHCHOH |
|
49.3 | 84.7 | 22.0 | 26.3 | 29.7 | 32.6 | 37.1 | 40.3 | 45.8 | 49.9 |
| CHCCHCO* |
|
47.1 | 70.9 | 18.9 | 21.9 | 24.2 | 25.9 | 28.6 | 30.5 | 33.5 | 35.1 |
| CHCHCHO |
|
42.4 | 72.4 | 13.9 | 17.5 | 20.6 | 23.4 | 28.3 | 32.3 | 36.7 | 39.5 |
| CHCCH2CHO |
|
18.7 | 76.3 | 20.9 | 24.4 | 27.4 | 30.2 | 34.5 | 37.3 | 38.8 | 40.7 |
| CH2CHCH2CHO |
|
−18.9 | 80.4 | 22.0 | 26.7 | 30.9 | 34.5 | 40.4 | 44.3 | 46.3 | 49.0 |
| CH2CCHCHO (FA)* |
|
15.6 | 73.4 | 19.7 | 24.0 | 27.6 | 30.6 | 35.2 | 38.5 | 43.1 | 45.5 |
| C5H6O |
|
14.8 | 83.3 | 25.8 | 31.0 | 35.5 | 39.4 | 45.6 | 49.5 | 51.4 | 53.9 |
| C5H8O |
|
−24.5 | 86.9 | 26.9 | 33.3 | 38.9 | 43.8 | 51.5 | 56.5 | 58.9 | 62.2 |
*
Note: Thermochemical data have been calculated by software THERGAS [31], except for species marked with for which they have been obtained from theoretical calculation (see text).