Table 2. Summary of the Experimental Conditions and Rate Coefficients Obtained in This Work for the Gas-Phase Reaction of d9-Butanol with OH Radicals.
| reference: toluene. k(toluene+OH) = 1.8 × 10–12 exp(340/T) cm3 molecule–1 s–1, IUPAC recommended over 210–350 K | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| T (K) | [D9B]0a | [toluene]0a | [H2O2]0a |
|
|
|
kD9B/ktoluene all ionsc | k1 (10–12)c cm3 molecule–1 s–1 | |||
| 263 | 2.95 | 2.46 | 95.9 | 0.69 ± 0.01 | 0.69 ± 0.01 | 0.64 ± 0.01 | 0.67 ± 0.03 | 4.39 ± 0.13 | |||
| 273 | 2.95 | 2.71 | 68.9 | 0.67 ± 0.01 | 0.62 ± 0.01 | 0.63 ± 0.01 | 0.64 ± 0.03 | 4.00 ± 0.12 | |||
| 293 | 5.41 | 4.67 | 54.1 | 0.65 ± 0.01 | 0.62 ± 0.01 | 0.57 ± 0.01 | 0.61 ± 0.04 | 3.50 ± 0.14 | |||
| 293 | 6.15 | 4.67 | 54.1 | 0.64 ± 0.01 | 0.62 ± 0.01 | 0.57 ± 0.01 | 0.61 ± 0.04 | ||||
| 313 | 5.66 | 4.92 | 56.6 | 0.69 ± 0.01 | 0.62 ± 0.01 | 0.56 ± 0.01 | 0.62 ± 0.06 | 3.30 ± 0.20 | |||
| 333 | 5.90 | 5.41 | 61.5 | 0.75 ± 0.01 | 0.64 ± 0.01 | 0.68 ± 0.01 | 0.69 ± 0.06 | 3.45 ± 0.21 | |||
| 353 | 3.94 | 3.44 | 88.6 | 0.94 ± 0.01 | 0.89 ± 0.01 | 0.76 ± 0.01 | 0.86 ± 0.10 | 4.06 ± 0.36 | |||
| reference: propanol. k(propanol+OH) = 4.6 × 10–12 exp(70/T) cm3 molecule–1 s–1, IUPAC recommended over260–380 K | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| T (K) | [D9B]0a | [Propanol]0a | [H2O2]0a |
|
|
|
kD9B/kpropanol all ionsc | k1 (10–12)c cm3 molecule–1 s–1 | |||
| 263 | 4.67 | 5.90 | 192 | 0.79 ± 0.01 | 0.74 ± 0.01 | Not usedd | 0.76 ± 0.01 | 4.58 ± 0.29 | |||
| 263 | 2.95 | 3.44 | 477 | 0.79 ± 0.01 | 0.79 ± 0.01 | 0.79 ± 0.01 | 4.73 ± 0.05 | ||||
| 273 | 4.92 | 6.15 | 98.4 | 0.68 ± 0.01 | 0.66 ± 0.01 | 0.67 ± 0.01 | 3.95 ± 0.06 | ||||
| 293 | 5.41 | 6.64 | 106 | 0.60 ± 0.01 | 0.55 ± 0.01 | 0.58 ± 0.04 | 3.36 ± 0.23 | ||||
| 313 | 5.66 | 7.13 | 113 | 0.60 ± 0.01 | 0.55 ± 0.01 | 0.58 ± 0.04 | 3.30 ± 0.23 | ||||
| 333 | 5.90 | 7.38 | 120 | 0.62 ± 0.01 | 0.58 ± 0.01 | 0.60 ± 0.03 | 3.40 ± 0.17 | ||||
| 353 | 6.40 | 7.87 | 128 | 0.66 ± 0.01 | 0.61 ± 0.01 | 0.64 ± 0.04 | 3.60 ± 0.22 | ||||
| reference: 1-butanol. k(1-butanol+OH) = 5.3 × 10–12 exp(140/T) cm3 molecule–1 s–1, IUPAC recommended over 260–380 K | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| T (K) | [D9B]0a | [1-butanol]0a | [H2O2]0a |
|
|
|
kD9/kbutanolall ionsc | k1 (10–12)c cm3 molecule–1 s–1 | |||
| 263 | 4.67 | 4.92 | 479.7 | 0.51 ± 0.01 | 0.50 ± 0.01 | 0.52 ± 0.01 | 0.51 ± 0.01 | 4.60 ± 0.18 | |||
| 263 | 1.97 | 1.97 | 479.7 | 0.46 ± 0.01 | 0.48 ± 0.01 | 0.47 ± 0.01 | 0.47 ± 0.01 | 4.24 ± 0.08 | |||
| 273 | 4.92 | 4.92 | 496.9 | 0.39 ± 0.01 | 0.38 ± 0.01 | 0.40 ± 0.01 | 0.39 ± 0.01 | 3.45 ± 0.10 | |||
| 293 | 5.41 | 5.41 | 216.5 | 0.37 ± 0.01 | 0.34 ± 0.01 | 0.35 ± 0.01 | 0.35 ± 0.02 | 2.98 ± 0.23 | |||
| 333 | 5.90 | 6.15 | 120.5 | 0.40 ± 0.01 | 0.39 ± 0.01 | 0.38 ± 0.01 | 0.39 ± 0.01 | 3.15 ± 0.17 | |||
| 353 | 6.40 | 6.40 | 127.9 | 0.45 ± 0.01 | 0.44 ± 0.01 | 0.41 ± 0.01 | 0.43 ± 0.02 | 3.39 ± 0.22 | |||
| reference: ethanol. k(ethanol+OH) = 6.7 × 10–18 T2 exp(511/T) cm3 molecule–1 s–1, IUPAC recommended over 216–599 K | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
|
|
|
||||||||||||
| T (K) | [D9B]0a | [ethanol]0a | [H2O2]0a | 102/47 | 81/47 | 66/47 | 99/45 | 81/45 | 64/45 | kD9/kethanol all ionse | k1 (10–12)e cm3 molecule–1 s–1 | |||
| 293f | 5.29 | 8.46 | 54.1 | 1.10 ± 0.01 | 1.07 ± 0.01 | 1.13 ± 0.02 | 1.00 ± 0.01 | 0.92 ± 0.01 | 0.95 ± 0.01 | 1.04 ± 0.10 | 3.43 ± 0.33 | |||
| 293f | 5.29 | 8.46 | 103 | 1.00 ± 0.01 | 1.00 ± 0.01 | 1.10 ± 0.02 | 1.00 ± 0.01 | 1.08 ± 0.01 | 0.99 ± 0.01 | 1.06 ± 0.10 | 3.49 ± 0.33 | |||
| 293f | 5.29 | 8.46 | 54 | 1.03 ± 0.01 | 0.97 ± 0.01 | 0.96 ± 0.01 | 1.13 ± 0.01 | 1.03 ± 0.01 | 1.06 ± 0.01 | 1.03 ± 0.06 | 3.39 ± 0.20 | |||
| 313f | 5.66 | 9.05 | 113 | 1.08 ± 0.01 | 1.02 ± 0.01 | 1.10 ± 0.01 | 1.00 ± 0.01 | 0.96 ± 0.01 | 1.00 ± 0.01 | 1.03 ± 0.07 | 3.46 ± 0.24 | |||
| 333f | 5.66 | 9.05 | 221 | 1.19 ± 0.01 | 1.16 ± 0.01 | 1.10 ± 0.01 | 1.07 ± 0.01 | 1.02 ± 0.01 | 1.06 ± 0.01 | 1.10 ± 0.06 | 3.79 ± 0.21 | |||
Units of 1013 molecule cm–3.
The errors represent the 2σ fit precision (standard deviation).
The quoted uncertainty is the 2σ standard error of the mean values.
Ion relative ratios not used due to mass peak contribution.
The mean values of the relative ratios for each precursor ion were averaged. The quoted uncertainty is the 2σ standard error of the mean values.
Experiment carried out at 50% RH.