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

Solid-Liquid Equilibrium of Saturated Fatty Acids + Triacylglycerols

Costa, M. C.[Mariana C.], Boros, L. A. D.[Laslo A. D.], Rolemberg, M. P.[Marlus P.], Krahenbuhl, M. A.[Maria A.], Meirelles, A. J. A.[Antonio J. A.]
J. Chem. Eng. Data 2010, 55, 2, 974-977
ABSTRACT
Phase diagrams of tricaprylin (1,3-di(octanoyloxy)propan-2-yl octanoate) + myristic acid (tetradecanoic acid), commercial triolein + palmitic acid (hexadecanoic acid), and trilinolenin (propane-1,2,3-triyl tris[(9Z,12Z,15Z)-octadeca-9,12,15-trienoate]) + stearic acid (octadecanoic acid) were obtained by differential scanning calorimetry (DSC). The occurrence of an eutectic point very close to the pure triacylglycerol can be assumed in all of the three investigated systems. The liquid phase was modeled using Margules two-suffix, Margules three-suffix, nonrandom two-liquid (NRTL), and universal quasichemical functional group activity coefficient (UNIFAC) Dortmund models. The best modeling results were obtained using the NRTL model. The UNIFAC Dortmund model describes the multicomponent system containing commercial triolein + palmitic acid well.
Compounds
# Formula Name
1 C14H28O2 tetradecanoic acid
2 C16H32O2 hexadecanoic acid
3 C18H36O2 octadecanoic acid
4 C27H50O6 1,2,3-propanetriol trioctanoate
5 C57H104O6 1,2,3-tri(cis-9-octadecenoyl)glycerol
6 C57H92O6 trilinolenin
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
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 4
  • 1
  • Eutectic temperature, K ; Crystal - 4
  • Crystal - 4
  • Crystal - 1
  • Liquid
  • Air at 1 atmosphere
  • Derived from phase diagram analysis
  • 1
  • POMD
  • 4
  • 1
  • Eutectic composition: mole fraction - 4 ; Crystal - 4
  • Crystal - 4
  • Crystal - 1
  • Liquid
  • Air at 1 atmosphere
  • Derived from phase diagram analysis
  • 1
  • POMD
  • 4
  • 1
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • DTA
  • 14
  • POMD
  • 3
  • 6
  • Eutectic temperature, K ; Crystal - 3
  • Crystal - 3
  • Crystal - 6
  • Liquid
  • Air at 1 atmosphere
  • Derived from phase diagram analysis
  • 1
  • POMD
  • 3
  • 6
  • Eutectic composition: mole fraction - 3 ; Crystal - 3
  • Crystal - 3
  • Crystal - 6
  • Liquid
  • Air at 1 atmosphere
  • Derived from phase diagram analysis
  • 1
  • POMD
  • 3
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 1 - 3
  • DTA
  • 10