Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships

Clemente Bretti; Concetta De Stefano; Frank J. Millero; Silvio Sammartano

doi:10.1007/s10953-008-9273-3

Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships

Clemente Bretti, Concetta De Stefano, Frank J. Millero, Silvio Sammartano

Ocean Sciences

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

The protonation constants of ethylenedithiodiacetic, dithiodipropionic and dithiodibutyric acids were obtained from potentiometric measurements in NaCl(aq) (I ≤ 5 mol̇L^-1) and (CH₃)₄NCl(aq) (I ≤ 3 mol̇L^-1) at t=25∈°C. Their dependences on ionic strength were modeled by the SIT and Pitzer approaches. The activity coefficients of the neutral species were obtained by solubility measurements. The literature values of the protonation constants of (HOOC)-(CH₂) _n -S-(CH₂) _n -(COOH) (n=1 to 3) and (HOOC)-(CH₂)-S-(CH₂) _n -S-(CH ₂)-(COOH) (n=0 to 5) in NaCl(aq) and KCl(aq) (I ≤ 3 mol̇L ^-1) at 18∈°C were also analyzed using the above approaches. Both the log∈₁₀ K _i ^H and interaction parameter values follow simple linear trends as a function of certain structural characteristics of the ligands. Examples of modeling these trends are reported.

Original language	English (US)
Pages (from-to)	763-784
Number of pages	22
Journal	Journal of Solution Chemistry
Volume	37
Issue number	6
DOIs	https://doi.org/10.1007/s10953-008-9273-3
State	Published - Jun 2008

Keywords

Activity coefficients
Empirical relationships
Protonation constants
SIT and Pitzer models
Solubility
Thioacetates

ASJC Scopus subject areas

Biophysics
Biochemistry
Molecular Biology
Physical and Theoretical Chemistry

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Bretti, C., De Stefano, C., Millero, F. J., & Sammartano, S. (2008). Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships. Journal of Solution Chemistry, 37(6), 763-784. https://doi.org/10.1007/s10953-008-9273-3

Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships. / Bretti, Clemente; De Stefano, Concetta; Millero, Frank J.; Sammartano, Silvio.

In: Journal of Solution Chemistry, Vol. 37, No. 6, 06.2008, p. 763-784.

Research output: Contribution to journal › Article › peer-review

Bretti, C, De Stefano, C, Millero, FJ & Sammartano, S 2008, 'Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships', Journal of Solution Chemistry, vol. 37, no. 6, pp. 763-784. https://doi.org/10.1007/s10953-008-9273-3

Bretti, Clemente ; De Stefano, Concetta ; Millero, Frank J. ; Sammartano, Silvio. / Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships. In: Journal of Solution Chemistry. 2008 ; Vol. 37, No. 6. pp. 763-784.

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title = "Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships",

abstract = "The protonation constants of ethylenedithiodiacetic, dithiodipropionic and dithiodibutyric acids were obtained from potentiometric measurements in NaCl(aq) (I ≤ 5 mo{\.l}L-1) and (CH3)4NCl(aq) (I ≤ 3 mo{\.l}L-1) at t=25∈°C. Their dependences on ionic strength were modeled by the SIT and Pitzer approaches. The activity coefficients of the neutral species were obtained by solubility measurements. The literature values of the protonation constants of (HOOC)-(CH2) n -S-(CH2) n -(COOH) (n=1 to 3) and (HOOC)-(CH2)-S-(CH2) n -S-(CH 2)-(COOH) (n=0 to 5) in NaCl(aq) and KCl(aq) (I ≤ 3 mo{\.l}L -1) at 18∈°C were also analyzed using the above approaches. Both the log∈10 K i H and interaction parameter values follow simple linear trends as a function of certain structural characteristics of the ligands. Examples of modeling these trends are reported.",

keywords = "Activity coefficients, Empirical relationships, Protonation constants, SIT and Pitzer models, Solubility, Thioacetates",

author = "Clemente Bretti and {De Stefano}, Concetta and Millero, {Frank J.} and Silvio Sammartano",

note = "Funding Information: Acknowledgements FJM wishes to acknowledge the Oceanographic Section of the National Science Foundation and the National Oceanic and Atmospheric Administration for supporting this work. CB, CD and SS thank University of Messina for financial support. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

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doi = "10.1007/s10953-008-9273-3",

language = "English (US)",

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AU - Bretti, Clemente

AU - De Stefano, Concetta

AU - Millero, Frank J.

AU - Sammartano, Silvio

N1 - Funding Information: Acknowledgements FJM wishes to acknowledge the Oceanographic Section of the National Science Foundation and the National Oceanic and Atmospheric Administration for supporting this work. CB, CD and SS thank University of Messina for financial support. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2008/6

Y1 - 2008/6

N2 - The protonation constants of ethylenedithiodiacetic, dithiodipropionic and dithiodibutyric acids were obtained from potentiometric measurements in NaCl(aq) (I ≤ 5 mol̇L-1) and (CH3)4NCl(aq) (I ≤ 3 mol̇L-1) at t=25∈°C. Their dependences on ionic strength were modeled by the SIT and Pitzer approaches. The activity coefficients of the neutral species were obtained by solubility measurements. The literature values of the protonation constants of (HOOC)-(CH2) n -S-(CH2) n -(COOH) (n=1 to 3) and (HOOC)-(CH2)-S-(CH2) n -S-(CH 2)-(COOH) (n=0 to 5) in NaCl(aq) and KCl(aq) (I ≤ 3 mol̇L -1) at 18∈°C were also analyzed using the above approaches. Both the log∈10 K i H and interaction parameter values follow simple linear trends as a function of certain structural characteristics of the ligands. Examples of modeling these trends are reported.

AB - The protonation constants of ethylenedithiodiacetic, dithiodipropionic and dithiodibutyric acids were obtained from potentiometric measurements in NaCl(aq) (I ≤ 5 mol̇L-1) and (CH3)4NCl(aq) (I ≤ 3 mol̇L-1) at t=25∈°C. Their dependences on ionic strength were modeled by the SIT and Pitzer approaches. The activity coefficients of the neutral species were obtained by solubility measurements. The literature values of the protonation constants of (HOOC)-(CH2) n -S-(CH2) n -(COOH) (n=1 to 3) and (HOOC)-(CH2)-S-(CH2) n -S-(CH 2)-(COOH) (n=0 to 5) in NaCl(aq) and KCl(aq) (I ≤ 3 mol̇L -1) at 18∈°C were also analyzed using the above approaches. Both the log∈10 K i H and interaction parameter values follow simple linear trends as a function of certain structural characteristics of the ligands. Examples of modeling these trends are reported.

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KW - Empirical relationships

KW - Protonation constants

KW - SIT and Pitzer models

KW - Solubility

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Modeling of protonation constants of linear aliphatic dicarboxylates containing -S-groups in aqueous chloride salt solutions, at different ionic strengths, using the SIT and pitzer equations and empirical relationships

Abstract

Keywords

ASJC Scopus subject areas

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