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Dissociation constants of eight amines: Experimental measurements and modeling
  • Gao Liu,
  • William Nguyen,
  • Amr Henni
Gao Liu
University of Regina

Corresponding Author:gao.liu@uregina.ca

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William Nguyen
University of Regina
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Amr Henni
University of Regina
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In this study, the dissociation constants of the eight amines, namely, N-(2-aminoethyl)-1,3-propanediamine, 2-methylpentamethylene diamine, N, n-dimethyldipropylene-triamine, 3,3’-Diamino-n-methyldipropylamine, Bis[2-(n, n-dimethylamino) ethyl]ether, 2-[2-(Dimethylamino) ethoxy] Ethanol, 2-(dibutylamino) Ethanol and N-propylethanolamine were determined from 298.15 K to 313.15 K. Using the van’t Hoff equation, thermodynamic properties such as the standard state changes of enthalpy, entropy and Gibbs free energy were calculated. Using computational chemistry calculations, the amino group protonated first was predicted. Furthermore, computer free group contribution methods such as the original Perrin-Dempsey-Serjeant (PDS), the modified PDS and the Qian-Sun-Sun-Gao (QSSG) model were used to estimate the dissociation constants of the studied amines. In these methods, the QSSG provided the most accurate results as the database used in this method was updated with additional the functional groups as well as information about group positions. Finally, an artificial neural network was used to predict the pKa values.
13 May 2022Submitted to AIChE Journal
16 May 2022Submission Checks Completed
16 May 2022Assigned to Editor
18 May 2022Reviewer(s) Assigned
30 Jul 2022Editorial Decision: Revise Major
01 Aug 20221st Revision Received
02 Aug 2022Submission Checks Completed
02 Aug 2022Assigned to Editor
16 Aug 2022Reviewer(s) Assigned
13 Sep 2022Editorial Decision: Revise Minor
26 Sep 20222nd Revision Received
29 Sep 2022Submission Checks Completed
29 Sep 2022Assigned to Editor
03 Oct 2022Editorial Decision: Accept