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

The Solid-Liquid Equilibrium and Crystal Habit of l-Carnitine Fumarate

Cao, Yun, Liu, Shiyuan, Du, Shichao, Liu, Yumin, Cui, Yingdan, Li, Xiaona, Han, Dandan, Gong, Junbo
J. Chem. Eng. Data 2018, 63, 3, 574-586
ABSTRACT
The solid-liquid equilibrium data of L-carnitine fumarate in methanol + (ethanol/ 1-propanol/ 2-propanol) binary mixed systems was determined at temperature ranging from 288.15 K to 328.15 K, while the solubility data of L-carnitine fumarate in (methanol + 1-butanol) mixtures was determined from T = (293.15 to 333.15) K due to its low solubility in low temperature. All experimental data was obtained by gravimetric method under atmospheric pressure. At each composition point, the data increases with the increasing temperature in all determined solutions, similar trend is also observed when mole fraction of methanol increases in all binary solvent mixtures for each temperature. It is also found that the solubility data of L-carnitine fumarate in these binary mixtures ranks as (methanol + ethanol) greater than (methanol + 1-propanol) greater than (methanol + 2-propanol) greater than (methanol + 1-butanol). The modified Apelblat equation, (CNIBS)/Redlich Kister model, Solubility-Polarity model and Jouyban-Acree model were employed to correlate the solubility data determined, and all of them show good agreement with experimental value. Furthermore, the crystal morphology and size distribution of L-carnitine fumarate in different solvents was studied in order to select favorable solvents for good crystal habits.
Compounds
# Formula Name
1 C11H19NO7 L-carnitine fumarate
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-1-ol
5 C3H8O propan-2-ol
6 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
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 2
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 99
  • POMD
  • 1
  • 2
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 99
  • POMD
  • 1
  • 2
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 99
  • POMD
  • 1
  • 2
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 99
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 10
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9