Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Effect of concentration and temperature on apparent molar properties of homologous alpha-amino acids in aqueous-semicarbazide hydrochloride solutions: A quest on the concept of kosmotropic/chaotropic behaviour of amino acids

Gupta, Jyoti, Nain, Anil Kumar
J. Chem. Thermodyn. 2019, 135, 9-26
ABSTRACT
Various non-covalent interactions can be scrutinized by the measurement of physical properties. The nature of interactions between drugs and amino acids governs the functionalization process, so a better understanding demands reliable thermophysical data. Keeping this in mind, we report herein the densities, rho, ultrasonic speed, u and viscosities, eta of glycine, l-alanine, l-valine and l-isoleucine in aqueous-semicarbazide hydrochloride (1 wt% and 2 wt% semicarbazide hydrochloride in water) solvents in the temperature range of 293.15-318.15 K at an interval of 5 K and at atmospheric pressure. The density data have been used to calculate the apparent molar properties like Vphi, Vphi.deg. and transfer volume, Vphi,tr.deg.. From the ultrasonic speed data, thermo-acoustical parameters, such as Ks,phi, Ks,phi.deg. and transfer compressibility, Ks,phi,tr.deg. have been evaluated. The viscosity data have been used to calculate Falkenhagen Coefficient, A, Jones-Dole coefficient, B. The hydration numbers, nH has also been evaluated. The entropies, deltaS.deg. and enthalpies, deltaH.deg. activation parameters, deltamu1.deg. and deltamu2.deg. were also calculated. The co-sphere overlap model was used to interpret the positive Vphi,tr.deg. values. In addition, the values of Vphi.deg., Ks,phi.deg., B and deltamu2.deg. have been split into groups' contributions of the amino acids.
Compounds
# Formula Name
1 C2H5NO2 2-aminoacetic acid
2 C3H7NO2 (S)-2-aminopropanoic acid
3 C5H11NO2 L-valine
4 C6H13NO2 2-amino-3-methylpentanoic acid
5 CH6ClN3O semicarbazide hydrochloride
6 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
  • 1
  • 5
  • 6
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 84
  • POMD
  • 1
  • 5
  • 6
  • Speed of sound, m/s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 1; Liquid
  • Pressure, kPa; Liquid
  • Frequency, MHz; Liquid
  • Liquid
  • Single path-length method
  • 84
  • POMD
  • 1
  • 5
  • 6
  • Viscosity, Pa*s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Falling or rolling sphere viscometry
  • 84
  • POMD
  • 2
  • 5
  • 6
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 84
  • POMD
  • 2
  • 5
  • 6
  • Speed of sound, m/s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 2; Liquid
  • Pressure, kPa; Liquid
  • Frequency, MHz; Liquid
  • Liquid
  • Single path-length method
  • 84
  • POMD
  • 2
  • 5
  • 6
  • Viscosity, Pa*s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Falling or rolling sphere viscometry
  • 84
  • POMD
  • 3
  • 5
  • 6
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 84
  • POMD
  • 3
  • 5
  • 6
  • Speed of sound, m/s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 3; Liquid
  • Pressure, kPa; Liquid
  • Frequency, MHz; Liquid
  • Liquid
  • Single path-length method
  • 84
  • POMD
  • 3
  • 5
  • 6
  • Viscosity, Pa*s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Falling or rolling sphere viscometry
  • 84
  • POMD
  • 4
  • 5
  • 6
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 84
  • POMD
  • 4
  • 5
  • 6
  • Speed of sound, m/s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 4; Liquid
  • Pressure, kPa; Liquid
  • Frequency, MHz; Liquid
  • Liquid
  • Single path-length method
  • 84
  • POMD
  • 4
  • 5
  • 6
  • Viscosity, Pa*s ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Molality, mol/kg - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Falling or rolling sphere viscometry
  • 84
  • POMD
  • 5
  • 6
  • Mass density, kg/m3 ; Liquid
  • Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 12
  • POMD
  • 5
  • 6
  • Speed of sound, m/s ; Liquid
  • Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Frequency, MHz; Liquid
  • Liquid
  • Single path-length method
  • 12
  • POMD
  • 5
  • 6
  • Viscosity, Pa*s ; Liquid
  • Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Falling or rolling sphere viscometry
  • 12