Triglyceride Property Calculator

A melting property generator for pure triacylglycerides. To contribute experimental data, please contact one of the contributors.

sn1

sn2

sn3

Polymorphism

Contributors:
Arun S. Moorthy (University of Guelph)
Gianfranco Mazzantti (Dalhousie University)
Alejandro G. Marangoni (University of Guelph)
Sebastian Mollejas (University of Guelph)

References:

Wesdorp Method:
Moorthy, A.S. et al. Estimating thermodynamic properties of pure tryglyceride systems using the Triglyceride Property Calculator. (2017). Journal of the American Oil Chemists' Society, 94(2), 187-199. ... and references therein
Read AOCS Article

Wesdorp Method Revisted:
Seilert J, Moorthy AS, Kearsley AJ, Floter E. Revisiting a model to predict pure triglyceride thermodynamic properties: parameter optimization and performance. J Am Oil Chem Soc. 2021;98: 837-850.
Read AOCS Article

About Group Contribution (GC) Method:
Zeberg-Mikkelsen. et al. Predicting the melting points and enthalpies of fusion of saturated triglycerides by a group contribution method. (1999). Fluid Phase Equilibria, 162(1), 7-17.

Download summarized parameters and equations [HERE].

DISCLAIMER: The Triglyceride Property Calculator (TPC) and underlying experimental data collection is a continual project. The authors of the TPC cannot guarantee the accuracy of results generated using the TPC, and cannot validate claims of others based on results generated using the TPC. We encourage users to communicate known issues with the calculator and validate their findings with additional simulation and experiments.

Summary of Physical & Melting Properties

Reference ID:
Molecular Formula:
Molecular Mass [g/mol]:
Experimental Enthalpy [kJ/mol]:
Experimental Temperature [°C]:

Original Parameters

	Experimental	Wesdorp-Moorthy [a]	Wesdorp-Moorthy [b]	GC Method	Seilert-Floeter PI-DL	Seilert-Floeter PII-DL
Predicted Enthalpy [kJ/mol]
Predicted Temperature [deg. Celsius]

Prediction [a] fit using combined temperature & enthalpy data; [b] fit using temperature data only — both share the same enthalpy model, so predicted enthalpy is identical. GC Method applies only to fully saturated TAGs (displays N/A otherwise). See linked summary for full model descriptions.

Batch File Processing

To enter multiple TAGs and compute them simultaneously download the following .csv file, fill in the sheet and upload it. Download Batch template →

SFC Calculator

To use the SFC calculator, download the following .csv file, fill in the sheet and upload it. Download SFC template →