Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge

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Article on the determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge.

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6 p.

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Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Lang, Andrew S. I. D.; Beck, Samantha N.; Bulger, David A. et al. March 22, 2015.

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Article on the determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge.

Physical Description

6 p.

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Abstract: Background: Calculating Abraham descriptors from solubility values requires that the solute have the same form when dissolved in all solvents. However, carboxylic acids can form dimers when dissolved in non-polar solvents. For such compounds Abraham descriptors can be calculated for both the monomeric and dimeric forms by treating the polar and non-polar systems separately. We illustrate the method of how this can be done by calculating the Abraham descriptors for both the monomeric and dimeric forms of trans-cinnamic acid, the first time that descriptors for a carboxylic acid dimer have been obtained. Results: Abraham descriptors were calculated for the monomeric form of trans-cinnamic acid using experimental solubility measurements in polar solvents from the Open Notebook Science Challenge together with a number of water-solvent partition coefficients from the literature. Similarly, experimental solubility measurements in non-polar solvents were used to determine Abraham descriptors for the trans-cinnamic acid dimer. Conclusion: Abraham descriptors were calculated for both the monomeric and dimeric forms of trans-cinnamic acid. This allows for the prediction of further solubilities of trans-cinnamic acid in both polar and non-polar solvents with an error of about 0.10 log units.

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  • Chemistry Central Journal, 2015, New York: Springer Science+Business Media

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  • Publication Title: Chemistry Central Journal
  • Volume: 9
  • Issue: 11
  • Pages: 6
  • Peer Reviewed: Yes

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UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

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  • September 25, 2014

Accepted Date

  • January 12, 2015

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  • March 22, 2015

Added to The UNT Digital Library

  • March 25, 2015, 3:07 p.m.

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Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Lang, Andrew S. I. D.; Beck, Samantha N.; Bulger, David A. et al. Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge, article, March 22, 2015; [New York, New York]. (digital.library.unt.edu/ark:/67531/metadc501441/: accessed December 16, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.