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. 2021 Jul 8;6(28):18123–18134. doi: 10.1021/acsomega.1c01942

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
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b
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b
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b
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
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b
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b
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b
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
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b
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b
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b
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
       
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b
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b
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b
   
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
a

Units of 1013 molecule cm–3.

b

The errors represent the 2σ fit precision (standard deviation).

c

The quoted uncertainty is the 2σ standard error of the mean values.

d

Ion relative ratios not used due to mass peak contribution.

e

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.

f

Experiment carried out at 50% RH.