Thermodynamics Research Center / ThermoML | Thermochimica Acta

Topological investigations of the molecular species and molecular interactions that characterize pyrrolidin-2-one + lower alkanol mixtures

Yadav, J. S., Sharma, D.[Dimple], Sharma, V. K.
Thermochim. Acta 2009, 493, 1-2, 19-24
ABSTRACT
Molar excess volumes, molar excess enthalpies, and speeds of sound data, of pyrrolidin-2-one + ethanol or propan-1-ol or propan-2-ol or butan-1-ol binary mixtures have been determined over entire composition range at 308.15 K. The observed speeds of sound data have been utilized to predict excess isentropic compressibilities of the investigated binary mixtures. The observed excess thermodynamic properties have been analyzed in terms of Graph theory. The analysis of VE data by the Graph theory suggests that pyrrolidin-2-one exists mainly as a mixture of cyclic and open dimer; ethanol as a mixture of dimer and trimer; butan-1-ol and propan-2-ol as mixture of monomer and dimer and propan-1-ol as a dimer in the pure state, and their mixtures contain 1:1 molecularcomplex. The IR studies lend additional credence to the nature and extent of interactions for the proposed molecular entities in the mixtures. Also, it has been observed that VE, HE and ES values predicted by the Graph theory compare well to with their corresponding experimental values.
Compounds
# Formula Name
1 C4H7NO 2-pyrrolidinone
2 C2H6O ethanol
3 C3H8O propan-1-ol
4 C3H8O propan-2-ol
5 C4H10O butan-1-ol
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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 1
  • Speed of sound, m/s ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 2
  • Speed of sound, m/s ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 1
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 3
  • Speed of sound, m/s ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 1
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 4
  • Speed of sound, m/s ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 1
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 5
  • Speed of sound, m/s ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 1
  • POMD
  • 2
  • 1
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 14
  • POMD
  • 2
  • 1
  • Speed of sound, m/s ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 14
  • POMD
  • 2
  • 1
  • Excess molar volume, m3/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Direct dilatometry
  • 14
  • POMD
  • 3
  • 1
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 14
  • POMD
  • 3
  • 1
  • Speed of sound, m/s ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 14
  • POMD
  • 3
  • 1
  • Excess molar volume, m3/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Direct dilatometry
  • 14
  • POMD
  • 4
  • 1
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 14
  • POMD
  • 4
  • 1
  • Speed of sound, m/s ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 14
  • POMD
  • 4
  • 1
  • Excess molar volume, m3/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Direct dilatometry
  • 14
  • POMD
  • 5
  • 1
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 14
  • POMD
  • 5
  • 1
  • Speed of sound, m/s ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Linear variable-path acoustic interferometer
  • 14
  • POMD
  • 5
  • 1
  • Excess molar volume, m3/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Direct dilatometry
  • 14