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DOI	10.1016/j.atmosenv.2021.118761
	Aqueous OH kinetics of saturated C6–C10 dicarboxylic acids under acidic and basic conditions between 283 and 318 K; new structure-activity relationship parameters
	Witkowski B.; Chi J.; Jain P.; Błaziak K.; Gierczak T.
发表日期	2021
ISSN	1352-2310
卷号	267
英文摘要	Bimolecular reaction rate coefficients (kOH) for reaction of hydroxyl radicals (OH) with adipic, pimelic, suberic, azelaic, sebacic and cis-pinonic acids were measured in aqueous phase for the neutral (pH = 2) and completely deprotonated (pH = 9) forms of the acids listed. Reactions were carried out in bulk solution between 283 and 318 K. Camphoric acid was used as a reference compound for measuring kOH values using a relative rate method, and with hydrogen peroxide (H2O2) as a photochemical source of OH. Concentrations of the reactants were monitored with liquid chromatography coupled with electrospray tandem mass spectrometry (LC-ESI/MS2). The kOH values measured were between 1 and 8 × 10−9 M−1s−1; only adipic and pimelic acids showed a significant pH-dependence to their OH reactivity. The kinetic data acquired and the data reported in the literature for camphoric, glutaric and succinic acids were used to optimize new structure-activity relationship (SAR) parameters. The SAR developed here allowed accurate prediction of kOH values for aliphatic carboxylic acids in the temperature range between 283 and 318 K. The accuracy of the developed SAR was evaluated against the experimental kOH values measured in this work and obtained from the literature data. Moreover, this work is the first to accurately predict the temperature-dependent kOH values for carboxylic acids. © 2021 The Authors
关键词	Activation parameters Carboxylic acids Hydroxyl radicals Kinetics Structure-activity relationship
语种	英语
scopus关键词	Carboxylic acids; Liquid chromatography; Mass spectrometry; Potassium hydroxide; Reaction kinetics; Structures (built objects); Acidic conditions; Activation parameter; Aqueous phasis; Basic conditions; Bimolecular reaction; Cis-pinonic acid; Dicarboxylic acid; Hydroxyl radicals; Reaction rate coefficients; Structure-activity relationships; Kinetics; adipic acid derivative; aliphatic carboxylic acid; azelaic acid; camphoric acid; dicarboxylic acid derivative; hydrogen peroxide; hydroxyl radical; pimelic acid derivative; pinonic acid; sebacic acid; suberic acid; succinic acid derivative; unclassified drug; accuracy assessment; acidity; chemical compound; chemical reaction; concentration (composition); detection method; hydroxyl radical; parameter estimation; reaction kinetics; temperature effect; acidity; alkalinity; aqueous solution; Article; chemical structure; concentration (parameter); controlled study; kinetics; liquid chromatography-mass spectrometry; parameters; pH; temperature dependence
来源期刊	ATMOSPHERIC ENVIRONMENT
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/248198
作者单位	University of Warsaw, Faculty of Chemistry, al. Żwirki i Wigury 101, Warsaw, 02-089, Poland
推荐引用方式 GB/T 7714	Witkowski B.,Chi J.,Jain P.,等. Aqueous OH kinetics of saturated C6–C10 dicarboxylic acids under acidic and basic conditions between 283 and 318 K; new structure-activity relationship parameters[J],2021,267.
APA	Witkowski B.,Chi J.,Jain P.,Błaziak K.,&Gierczak T..(2021).Aqueous OH kinetics of saturated C6–C10 dicarboxylic acids under acidic and basic conditions between 283 and 318 K; new structure-activity relationship parameters.ATMOSPHERIC ENVIRONMENT,267.
MLA	Witkowski B.,et al."Aqueous OH kinetics of saturated C6–C10 dicarboxylic acids under acidic and basic conditions between 283 and 318 K; new structure-activity relationship parameters".ATMOSPHERIC ENVIRONMENT 267(2021).