Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Measurement, Correlation, and Thermodynamics Parameters of Biological Active Pyrimidine Derivatives in Organic Solvents at Different Temperatures

Bhesaniya, K.[Kapil], Baluja, S.[Shipra]
J. Chem. Eng. Data 2014, 59, 11, 3380-3388
ABSTRACT
The present work describes the synthesis, characterization, and solubility studies of some biologically active pyrimidine derivatives. The characterization of these synthesized compounds was done by mass, IR, and 1H NMR spectral techniques. Further, the solubility of these compounds has been studied in methanol, N,N-dimethylformamide (DMF), and carbon tetrachloride (CCl4) by gravimetrical method from (298.15 to 328.15) K under atmospheric pressure, and the solubility data were correlated against temperature. The solubility is found to increase with temperature and order of solubility is found to be DMF greater than methanol greater than CCl4. The modified Apelblat and Buchowski Ksiazczak ?h equations were used to correlate the experimental solubility data. Further, some thermodynamic parameters such as dissolution enthalpy (?Hsol), Gibb s free energy (?Gsol), and entropy (?Ssol) of mixing have also been calculated. The positive values of enthalpy and Gibbs energy of solution suggest that the dissolution process to be endothermic and is spontaneous.
Compounds
# Formula Name
1 C20H14ClN3O N-(4-chlorophenyl)-4-(naphthalen-1-yloxy)pyrimidin-2-amine
2 C21H17N3O 4-(naphthalen-1-yloxy)-N-(p-tolyl)pyrimidin-2-amine
3 C20H14FN3O N-(4-fluorophenyl)-4-(naphthalen-1-yloxy)pyrimidin-2-amine
4 C21H14F3N3O 4-(naphthalen-1-yloxy)-N-(3-(trifluoromethyl)phenyl)pyrimidin-2-amine
5 C20H13ClFN3O N-(3-chloro-4-fluorophenyl)-4-(naphthalen-1-yloxy)pyrimidin-2-amine
6 CH4O methanol
7 C3H7NO dimethylformamide
8 CCl4 tetrachloromethane
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
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 2
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 3
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 4
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 5
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric Method
  • 7
  • POMD
  • 6
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • Gravimetric Method
  • 7
  • POMD
  • 6
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Gravimetric Method
  • 7
  • POMD
  • 6
  • 4
  • Mole fraction - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • Gravimetric Method
  • 7
  • POMD
  • 6
  • 5
  • Mole fraction - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 5
  • Gravimetric Method
  • 7
  • POMD
  • 7
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric Method
  • 7
  • POMD
  • 7
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • Gravimetric Method
  • 7
  • POMD
  • 7
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Gravimetric Method
  • 7
  • POMD
  • 7
  • 4
  • Mole fraction - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • Gravimetric Method
  • 7
  • POMD
  • 7
  • 5
  • Mole fraction - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 5
  • Gravimetric Method
  • 7
  • POMD
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric Method
  • 7
  • POMD
  • 8
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • Gravimetric Method
  • 7
  • POMD
  • 8
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Gravimetric Method
  • 7
  • POMD
  • 8
  • 4
  • Mole fraction - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • Gravimetric Method
  • 7
  • POMD
  • 8
  • 5
  • Mole fraction - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 5
  • Gravimetric Method
  • 7