Kinetics of the gas-phase reactions of the oh radical with selected glycol ethers, glycols, and alcohols

Aschmann, Sara M.; Atkinson, Roger

doi:10.1002/(sici)1097-4601(1998)30:8<533::aid-kin2>3.0.co;2-t

Cited by 51 publications

(43 citation statements)

References 27 publications

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“…No rate constants have been reported to date for the reactions of the OH radical with 3-buten-1-ol or 3-buten-2-ol. The rate constant measured here for m-xylene is in reasonable agreement with the literature values [17 -20,28 -40] and especially with the more recent relative rate studies [18,20,39].…”

Section: Discussionsupporting

confidence: 91%

Rate constants for the gas-phase reactions of OH radicals with a series of unsaturated alcohols

Papagni

Arey

Atkinson

2001

Int. J. Chem. Kinet.

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Using a relative rate method, rate constants for the gas‐phase reactions of OH radicals with allyl alcohol, 3‐buten‐1‐ol, 3‐buten‐2‐ol, and 2‐methyl‐3‐buten‐2‐ol have been measured at 296 ± 2 K and atmospheric pressure of air. Using 1,3,5‐trimethylbenzene as the reference compound, the rate constants (in units of 10−11 cm3 molecule−1 s−1) were: allyl alcohol, 5.46 ± 0.35; 3‐buten‐1‐ol, 5.50 ± 0.20; 3‐buten‐2‐ol, 5.93 ± 0.23; and 2‐methyl‐3‐buten‐2‐ol, 5.67 ± 0.13; where the indicated errors are two least‐squares standard deviations and do not include the uncertainty in the rate constant for 1,3,5‐trimethylbenzene. The H‐atom abstraction products acrolein and methyl vinyl ketone were observed from the allyl alcohol and 3‐buten‐2‐ol reactions, respectively, with respective yields of 5.5 ± 0.7 and 4.9 ± 1.4%. No evidence for formation of acrolein from 3‐buten‐1‐ol or 3‐buten‐2‐ol was obtained, with upper limits to the acrolein yields of ≤1.2 and ≤0.5%, respectively, being determined. Reaction mechanisms are discussed. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 142–147, 2001

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Section: Discussionsupporting

confidence: 91%

Rate constants for the gas-phase reactions of OH radicals with a series of unsaturated alcohols

Papagni

Arey

Atkinson

2001

Int. J. Chem. Kinet.

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“…Furthermore, OH may react with ozonolysis products yielding second generation products. The addition of excess cyclohexane (283 ppm) to the reaction system effectively scavenges the OH radicals, preventing them from reacting with the terpene or ozonolysis products (Aschmann and Atkinson 1998). This allows for the determination of which oxidation products are formed solely from ozonolysis and which are formed from a combination of O 3 and OH.…”

Section: Resultsmentioning

confidence: 99%

Identification and quantification of carbonyl-containing α-pinene ozonolysis products using O-tert-butylhydroxylamine hydrochloride

et al. 2016

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The yields of carbonyl-containing reaction products from the ozonolysis of α-pinene have been investigated using concentrations of ozone found in the indoor environment ([O3] ≤ 100 ppb). An impinger was used to collect gas-phase oxidation products in water, where the derivatization agent O-tert-butylhydroxylamine hydrochloride (TBOX) and gas chromatography-mass spectrometry were used to identify carbonyl-containing species. Seven carbonyl-containing products were observed. The yield of the primary product, pinonaldehyde was measured to be 76 %. Using cyclohexane as a hydroxyl radical (OH) scavenger, the yield of pinonaldehyde decreased to 46 %, indicating the influence secondary OH radicals have on α-pinene ozonolysis products. Furthermore, the use of TBOX, a small molecular weight derivatization agent, allowed for the acquisition of the first mass spectral data of oxopinonaldehyde, a tricarbonyl reaction product of α-pinene ozonolysis. The techniques described herein allow for an effective method for the collection and identification of terpene oxidation products in the indoor environment.

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“…[d] Ref. [78], rate constants re-evaluated with k propene = 9.29 10 À15 cm 3 molecule À1 s À1 [37] at 296 K.…”

Section: "External" Validationmentioning

confidence: 99%

Prediction of Rate Constants for Gas‐Phase Reactions of Nitrate Radical with Organic Compounds: A New Structure–Activity Relationship

2010

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A new structure-activity relationship (SAR), based on parametrization of the molecular structure according to the group-additivity method, is presented. On the basis of existing experimental data for the degradability of approximately 150 organic compounds by the NO(3) radical, this new SAR is developed to estimate the rate constants for reactions with NO(3) radical. At night, nitrate radicals are the most important oxidant of volatile organic compounds. The rate constants for their reactions are therefore essential to the understanding of VOC degradation and atmospheric modelling. The database used for the SAR development includes most classes of compounds such as alkanes, alkenes (acyclic and cyclic), dienes, terpenes and saturated and unsaturated oxygenated compounds (including alcohols, ketones, ethers and esters). The proposed SAR shows good efficiency, as 91% of the rate constants are reproduced within a factor of two. The overall agreement between measured and predicted rate constants is very good for most of the unsaturated and saturated compounds, although for saturated alcohols it is less reliable.

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Kinetics of the gas-phase reactions of the oh radical with selected glycol ethers, glycols, and alcohols

Cited by 51 publications

References 27 publications

Rate constants for the gas-phase reactions of OH radicals with a series of unsaturated alcohols

Rate constants for the gas-phase reactions of OH radicals with a series of unsaturated alcohols

Identification and quantification of carbonyl-containing α-pinene ozonolysis products using O-tert-butylhydroxylamine hydrochloride

Prediction of Rate Constants for Gas‐Phase Reactions of Nitrate Radical with Organic Compounds: A New Structure–Activity Relationship

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