Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

The structure and diffusion behaviour of the neurotransmitter gamma-aminobutyric acid (GABA) in neutral aqueous solutions

Rodrigo, M. M., Esteso, M. A., Barros, M. F., Verissimo, L. M. P., Romero, C. M., Suarez, A. F., Ramos, M. L., Valente, A. J. M., Burrows, H. D., Ribeiro, A. C. F.
J. Chem. Thermodyn. 2017, 104, 110-117
ABSTRACT
GABA (gamma-aminobutyric acid) is a non-protein amino acid with important physiological properties, and with considerable relevance to the food and pharmaceutical industries. Particular interest has focused on its role as an inhibitory neurotransmitter in the mammalian cerebral cortex. In this paper, we report density and mutual diffusion coefficients of GABA in non-buffered aqueous solutions (0.001-0.100) mol dm-3 at 298.15 K. Under these conditions, 1H and 13C NMR spectroscopy and pH measurements show that it is present predominantly as a monomeric zwitterionic species. Diffusion coefficients have been computed assuming that this behaves as the binary system GABA/water. From density and intermolecular diffusion coefficients measurements, the molar volume, hydrodynamic radii, Rh, diffusion coefficients at infinitesimal concentration, D0, activity coefficients and the thermodynamic factors, FT, have been estimated. Within experimental error, the hydrodynamic volume calculated from this is identical to the molar volume obtained from density measurements. From the NMR spectra and literature data, it is suggested that this amino acid diffuses in aqueous solution as a curved, coil-like hydrated zwitterionic entity.
Compounds
# Formula Name
1 C4H9NO2 4-aminobutanoic acid
2 H2O water
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 1
  • 2
  • Mass density, kg/m3 ; Liquid
  • Molality, mol/kg - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 13
  • POMD
  • 1
  • 2
  • Binary diffusion coefficient, m2/s ; Liquid
  • Molality, mol/kg - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Taylor dispersion method
  • 7