Thermodynamics Research Center / ThermoML | Thermochimica Acta

Use of quantitative structure property relationships to study the solvation process of 18-crown-6

Reis, M.[Marina], Nunes, N.[Nelson], Elvas-Leitao, R.[Ruben], Martins, F.[Filomena]
Thermochim. Acta 2015, 604, 140-144
ABSTRACT
Solution enthalpies of 18-crown-6 have been obtained for a set of 14 protic and aprotic solvents at 298.15 K. The complementary use of Solomonov s methodology and a QSPR-based approach allowed the identification of the most significant solvent descriptors that model the interaction enthalpy contribution of the solution process (DintHA/S). Results were compared with data previously obtained for 1,4-dioxane. Although the interaction enthalpies of 18-crown-6 correlate well with those of 1,4-dioxane, the magnitude of the most relevant parameters, p* and b, is almost three times higher for 18-crown-6. This is rationalized in terms of the impact of the solute s volume in the solution processes of both compounds.
Compounds
# Formula Name
1 C12H24O6 1,4,7,10,13,16-hexaoxacyclooctadecane
2 C6H12 cyclohexane
3 C3H7NO dimethylformamide
4 C2H6OS dimethyl sulfoxide
5 C3H6O acetone
6 C4H6O3 4-methyl-1,3-dioxolan-2-one
7 C4H9NO N,N-dimethylethanamide
8 CH4O methanol
9 C2H6O ethanol
10 C3H8O propan-1-ol
11 C4H10O butan-1-ol
12 C3H8O propan-2-ol
13 CCl4 tetrachloromethane
14 C4H8O2 ethyl acetate
15 C4H8O2 1,4-dioxane
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
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 3
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 4
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 5
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 6
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 7
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 8
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 9
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 10
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 11
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 12
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 13
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 14
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1
  • POMD
  • 15
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • ISOPERIBOL
  • 1