Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Crystal structure, lattice potential energy, and thermochemical properties of a novel compound barium D-gluconate tetrahydrate

Zhong, W.-W.[Wen-Wen], Di, Y.-Y.[You-Ying], Liu, Y.-P.[Yu-Pu], Dou, J.-M.[Jian-Min]
J. Chem. Thermodyn. 2014, 69, 145-151
ABSTRACT
A novel compound barium D-gluconate tetrahydrate, Ba[D-C6H11O7]2 4H2O, is synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single-crystal X-ray analysis reveals that the compound is formed by two D-gluconate anions, one barium (II) cation and four crystal water molecules. The compound exhibits an outstanding chelate property of D-gluconate anions to barium (II) cations, and the barium (II) cation is ten-coordinated and chelated by six D-gluconate anions. The molecules of the compound are further linked by intermolecular BaAO and OAH O interactions to form a 3D supramolecular architecture. The lattice potential energy and ionic volume of the anion are obtained from crystallographic data. In accordance with Hess law, a reasonable thermochemical cycle is designed and the standard molar enthalpy of formation of Ba[D-C6H11O7]2 4H2O(s) is calculated as DsHm [Ba[D-C6- H11O7]2 4H2O, s] = (4712.85 +- 1.06) kJ mol 1 by use of an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of Ba[D-C6H11O7]2 4H2O(s) at various molalities are measured at T = 298.15 K in the double-distilled water. According to the Pitzer theory, the molar enthalpy of dissolution of the title compound at infinite dilution is calculated to be DsH1m = (49.901 +- 1.212) kJ mol 1. The values of relative apparent molar enthalpies (appH), relative partial molar enthalpies of the solvent (H1) and the compound (H2) at different molalities m/(mol kg 1) are derived from the experimental values of the enthalpies of dissolution of the compound.
Compounds
# Formula Name
1 Ba barium
2 H2 hydrogen
3 C graphite
4 O2 oxygen
5 C6H11NaO7 sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
6 BaCl2H4O2 barium chloride dihydrate
7 ClNa sodium chloride
8 H2O water
9 C12H30BaO18 barium D-gluconate tetrahydrate
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
  • 9
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • X-ray diffraction
  • 1
  • POMD
  • 5
  • 8
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Molality, mol/kg - 5; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 7
  • 8
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Molality, mol/kg - 7; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • RXND
  • 9
  • 5
  • 7
  • 6
  • 8
  • Molar enthalpy of reaction, kJ/mol
  • Solution calorimetry
  • 1
  • RXND
  • 9
  • 1
  • 2
  • 3
  • 4
  • Molar enthalpy of reaction, kJ/mol
  • Solution calorimetry
  • 1