Technical note: Estimating aqueous solubilities and activity coefficients of mono- and <i>&alpha;</i>, <i>&omega;</i>-dicarboxylic acids using COSMO-RS-DARE

doi:10.5194/acp-2020-396

GSTDTAP > 地球科学

DOI	10.5194/acp-2020-396
	*Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α, ω-dicarboxylic acids using COSMO-RS-DARE*
	Noora Hyttinen, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén, and Nønne L. Prisle
	2020-05-26
发表期刊	Atmospheric Chemistry and Physics
出版年	2020
英文摘要	We have used the COSMOtherm program to estimate activity coefficients and solubilities of mono- and α, ω-dicarboxylic acids, and water in binary acid-water systems. The deviation from ideality was found to be larger in the systems containing larger acids than in the systems containing smaller acids. We found a better agreement between estimated and experimental activity coefficients of monocarboxylic acids when the water clustering with a carboxylic acid and itself was taken into account using the dimerization, aggregation and reaction extension (COSMO-RS-DARE) of COSMOtherm. Based on effective equilibrium constants of different clustering reactions in the binary solutions, acid dimer formation is more dominant in systems containing larger dicarboxylic acids (C5–C8), while for monocarboxylic acids (C1–C6) and smaller dicarboxylic acids (C2–C4), hydrate formation is more favorable, especially in dilute solutions.
领域	地球科学
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文献类型	期刊论文
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/271627
专题	地球科学
推荐引用方式 GB/T 7714	Noora Hyttinen, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén, and Nønne L. Prisle. Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α, ω-dicarboxylic acids using COSMO-RS-DARE[J]. Atmospheric Chemistry and Physics,2020.
APA	Noora Hyttinen, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén, and Nønne L. Prisle.(2020).Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α, ω-dicarboxylic acids using COSMO-RS-DARE.Atmospheric Chemistry and Physics.
MLA	Noora Hyttinen, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén, and Nønne L. Prisle."Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α, ω-dicarboxylic acids using COSMO-RS-DARE".Atmospheric Chemistry and Physics (2020).