Table 3. Unimolecular k-1–k-5 Rate Constants (in Units of s–1) of the C4H4NO (IS1–IS4) → HNCO + C3H3 and C4H4NO (IS3) → HCCCH2NH + CO (PR10) Decomposition Reactions Calculated at T = 300–2000 K and P = 760 Torr (Ar).
| T (K) | k-1 | k-2 | k-3 | k-4 | k-5 |
|---|---|---|---|---|---|
| 300 | 5.24 × 10–6 | 3.98 × 101 | 1.22 × 10–1 | 2.96 × 106 | 1.92 × 10–3 |
| 400 | 3.40 × 10–1 | 4.20 × 104 | 5.85 × 102 | 1.54 × 108 | 2.47 × 101 |
| 500 | 2.61 × 102 | 2.66 × 106 | 9.39 × 104 | 1.25 × 109 | 6.99 × 103 |
| 600 | 2.12 × 104 | 3.88 × 107 | 2.65 × 106 | 4.17 × 109 | 2.84 × 105 |
| 700 | 4.71 × 105 | 2.31 × 108 | 2.65 × 107 | 8.65 × 109 | 3.67 × 106 |
| 800 | 4.60 × 106 | 7.58 × 108 | 1.33 × 108 | 1.35 × 1010 | 2.20 × 107 |
| 900 | 2.56 × 107 | 1.67 × 109 | 4.05 × 108 | 1.78 × 1010 | 7.62 × 107 |
| 1000 | 9.48 × 107 | 2.83 × 109 | 8.64 × 108 | 2.08 × 1010 | 1.75 × 108 |
| 1100 | 2.56 × 108 | 4.09 × 109 | 1.45 × 109 | 2.24 × 1010 | 3.02 × 108 |
| 1200 | 5.39 × 108 | 5.35 × 109 | 2.08 × 109 | 2.29 × 1010 | 4.25 × 108 |
| 1300 | 9.28 × 108 | 6.55 × 109 | 2.70 × 109 | 2.25 × 1010 | 5.26 × 108 |
| 1400 | 1.36 × 109 | 7.68 × 109 | 3.30 × 109 | 2.15 × 1010 | 5.97 × 108 |
| 1500 | 1.82 × 109 | 8.71 × 109 | 3.85 × 109 | 2.02 × 1010 | 6.34 × 108 |
| 1600 | 2.25 × 109 | 9.65 × 109 | 4.35 × 109 | 1.86 × 1010 | 6.41 × 108 |
| 1700 | 2.66 × 109 | 1.05 × 1010 | 4.79 × 109 | 1.70 × 1010 | 6.25 × 108 |
| 1800 | 3.05 × 109 | 1.11 × 1010 | 5.18 × 109 | 1.54 × 1010 | 5.92 × 108 |
| 1900 | 3.41 × 109 | 1.15 × 1010 | 5.52 × 109 | 1.39 × 1010 | 5.49 × 108 |
| 2000 | 3.74 × 109 | 1.18 × 1010 | 5.82 × 109 | 1.24 × 1010 | 4.99 × 108 |