Reactions of o-Xylene, m-Xylene and p-Xylene with Atomic Oxygen (O<sup>3</sup>P) in the Gas Phase

Frerichs, H.; Schliephake, V.; Tappe, M.; Wagner, H. Gg.

doi:10.1524/zpch.1989.165.part_1.009

Cited by 14 publications

(6 citation statements)

References 18 publications

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“…Reaction of O( 3 P) with alkanes is negligible. Rate coefficients for reaction of O( 3 P) with m -xylene, TMB, propene, and 1,3-butadiene are 0.4, 2.7, 4.0, and 20 × 10 -12 cm 3 molecule -1 s -1 , respectively. − The reactions of NO 2 are negligibly slow with hydrocarbons except conjugated dienes. , The rate coefficient for 1,3-butadiene is 3.0 × 10 -20 cm 3 molecule -1 s -1 ; for propene the estimated upper limit is 1.4 × 10 -21 cm 3 molecule -1 s -1 . Wall loss rates measured in our chambers were ( 10 -6 s -1 ): NO x , 5 ± 2.5; O 3 , 2 ± 1; TMB, 1.0 ± 0.3; m -xylene, 0.8 ± 0.3.…”

Section: Resultsmentioning

confidence: 98%

“…Rate coefficients for reaction of O( 3 P) with m-xylene, TMB, propene, and 1,3-butadiene are 0.4, 2.7, 4.0, and 20 × 10 -12 cm 3 molecule -1 s -1 , respectively. [27][28][29] The reactions of NO 2 are negligibly slow with hydrocarbons except conjugated dienes. 30,31 The rate coefficient for 1,3-butadiene is 3.0 × 10 -20 cm 3 molecule -1 s -1 ; 32 for propene the estimated upper limit is 1.4 × 10 -21 cm 3 molecule -1 s -1 .…”

Section: Rate Coefficients For Hydrocarbon Reactions With Ohmentioning

confidence: 99%

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On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase

1998

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Rate coefficients for the gas-phase reactions of 1,3,5-trimethylbenzene (TMB) and m-xylene with the OH radical relative to 10 reference compounds were measured yielding (57.3 ± 5.3) × 10-12 and (22.0 ± 2.7) × 10-12 cm3 molecule-1 s-1, respectively (uncertainties are 2σ). These uncertainties arise from a combination of the uncertainty of the reference rate coefficients and experimental errors; thus, the average uncertainty for the rate coefficients of the 10 reference compounds must be less than or equal to the scatter observed in this study. For 16 and 21 measurements with TMB and m-xylene, the observed scatter was ±10% and ±12%, respectively. The average of the uncertainties is significantly smaller than the uncertainties that are frequently assumed or recommended, which range from ±15 to 35%. Absolute rate coefficients for the reaction of TMB and m-xylene with ozone are also reported. Relative rate coefficients for reaction with OH for di-n-butyl ether, methylcyclohexane, cyclopentane, toluene, and cyclohexane of 28.9 ± 2.3, 9.4 ± 0.6, 4.8 ± 0.6, 5.5 ± 0.5, and 7.2 ± 0.6 (×10-12 cm3 molecule-1 s-1) were also measured (uncertainties indicate the whole range of scatter).

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Section: Resultsmentioning

confidence: 98%

Section: Rate Coefficients For Hydrocarbon Reactions With Ohmentioning

confidence: 99%

On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase

1998

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“…The lifetime of MIBK and MET in the troposphere can be calculated using the following equation with the assumption of their reactions with the hydroxyl radical being the only sink where k (277 K) is the rate constant for either methyl isobutyl ketone or MET reacting with the hydroxyl radical at 277 K, which is the average temperature of the troposphere, and [OH] is the concentration of the hydroxyl radical in the troposphere. Assuming [OH] to be 10 6 radicals cm –3 , the atmospheric lifetime of MIBK and MET is estimated to be approximately 22 and 12 h, respectively. − …”

Section: Resultsmentioning

confidence: 99%

Kinetics Study of the Reactions of 4-Methyl-2-Pentanone and m-Ethyl Toluene with Hydroxyl Radicals between 240 and 340 K and 1–8 Torr Using the Relative Rate/Discharge Flow/Mass Spectrometry Technique

Kaiser

Hasenbein

2019

J. Phys. Chem. A

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The kinetics of reactions of 4-methyl-2-pentanone (MIBK) and m-ethyl toluene (MET) with hydroxyl radicals has been studied at a total pressure of 1−8 Torr and 240−340 K using the RR/DF/MS technique. The rate constant for the reaction of MIBK with the hydroxyl radical was found to be essentially pressure-independent in the range of 1−3 Torr. The rate constant for MET reaction with the hydroxyl radical increased with pressure at 1−5 Torr, and a high pressure limit was reached at 5 Torr. At 298 K, rate constants (in cm 3 molecule −1 s −1 ) of k MIBK+OH (298 K) = (1.25 ± 0.21) × 10 −11 and k MET+OH (298 K) = (2.05 ± 0.23) × 10 −11 were determined with n-nonane as the reference compound, while k MIBK+OH (298 K) = (1.25 ± 0.11) × 10 −11 and k MET+OH (298 K) = (1.88 ± 0.17) × 10 −11 were obtained with 1,4-dioxane as the reference compound, where k MIBK+OH was measured at 1 Torr and k MET+OH was measured at 5 Torr. The rate constant of MIBK reaction with the hydroxyl radical was found to be negatively dependent on temperature at 240−340 K, with an Arrhenius expression of k MIBK+OH (T) = (2.00 ± 0.07) × 10 −12 exp[(535 ± 11)/T] cm 3 molecule −1 s −1 . The rate constant of MET reaction with the hydroxyl radicals was also found to negatively depend on temperature at 240−340 K but with nonlinear behavior in the Arrhenius plot.

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“…Calvert et al (2002) b. Bohn (2001 j. Atkinson (1986) r. Atkinson et al (1984) c. Atkinson and Aschmann (1989) k. Corchnoy and Atkinson (1990) s. Bolzacchini et al (1999) d. Atkinson and Aschmann (1988) l. Baulch et al (1994) t. Triebert et al (1998) e. Bignozzi et al (1981 m. Frerichs et al (1989) u. Baulch et al (1992) f. Chiorboli et al (1983) n. Cvetanovic (1987) v. Shi and Bernhard (1997) g. Kwok et al (1997) o.…”

Section: Methodsmentioning

confidence: 99%

Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

et al. 2007

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Abstract. The reactivity of aromatic compounds is of great relevance to pure and applied chemical disciplines, yet existing methods for estimating gas-phase rate coefficients for their reactions with free radicals lack accuracy and universality. Here a novel approach is taken, whereby strong relationships between rate coefficients of aromatic hydrocarbons and a Randić-type topological index are investigated, optimized and developed into a method which requires no specialist software or computing power.Measured gas-phase rate coefficients for the reaction of aromatic hydrocarbons with OH radicals were correlated with a calculated Randić-type index, and optimized by including a term for side chain length. Although this method is exclusively for use with hydrocarbons, it is more diverse than any single existing methodology since it incorporates alkenylbenzenes into correlations, and can be extended towards other radical species such as O( 3 P ) (and tentatively NO 3 , H and Cl). A comparison (with species common to both techniques) is made between the topological approach advocated here and a popular approach based on electrophilic subsituent constants, where it compares favourably.A modelling study was carried out to assess the impact of using estimated rate coefficients as opposed to measured data in an atmospheric model. The difference in model output was negligible for a range of NO x concentrations, which implies that this method has utility in complex chemical models.Strong relationships (e.g. for OH, R 2 =0.96) between seemingly diverse compounds including benzene, multisubstituted benzenes with saturated, unsaturated, aliphatic and cyclic substitutions and the nonbenzenoid aromatic, azuleneCorrespondence to: C. J. Percival (c.percival@manchester.ac.uk) suggests that the Randić-type index presented here represents a new and effective way of describing aromatic reactivity, based on a quantitative structure-activity relationship (QSAR).

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Reactions of o-Xylene, m-Xylene and p-Xylene with Atomic Oxygen (O³P) in the Gas Phase

Cited by 14 publications

References 18 publications

On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase

On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase

Kinetics Study of the Reactions of 4-Methyl-2-Pentanone and m-Ethyl Toluene with Hydroxyl Radicals between 240 and 340 K and 1–8 Torr Using the Relative Rate/Discharge Flow/Mass Spectrometry Technique

Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

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Reactions of o-Xylene, m-Xylene and p-Xylene with Atomic Oxygen (O3P) in the Gas Phase

Cited by 14 publications

References 18 publications

On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase

On the Uncertainties in the Rate Coefficients for OH Reactions with Hydrocarbons, and the Rate Coefficients of the 1,3,5-Trimethylbenzene and m-Xylene Reactions with OH Radicals in the Gas Phase

Kinetics Study of the Reactions of 4-Methyl-2-Pentanone and m-Ethyl Toluene with Hydroxyl Radicals between 240 and 340 K and 1–8 Torr Using the Relative Rate/Discharge Flow/Mass Spectrometry Technique

Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

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Reactions of o-Xylene, m-Xylene and p-Xylene with Atomic Oxygen (O³P) in the Gas Phase