A mathematical technique for estimating the melting points of triacylglycerols from the component fatty acid melting points

A method of correlating the value of the melting point of triacylglycerol (tag) with the values of the melting points of the three fatty acids constituting the tag as its acyl radicals was studied by applying the least squares method. The method was applied to the sets of values of the melting points of the alpha, beta', and beta forms of crystals of tag with saturated acyl radicals comprising decanoyl, lauroyl, myristoyl, palmitoyl, and stearoyl. The value of the melting point of the crystal form of the tag is expressed by prediction equations that comprise the values of the melting points of the three fatty acids above as variables. The best-fit equation can be fixed by satisfying the criterion of least squares to the prediction equations. The method enables us to estimate the values of the melting points of possible molecular species of tag consisting of the acyl radicals above. The correlation coefficient relevant to the correlation between the values of the melting points of the particular crystal form and the corresponding values of the best-fit equation is obtained. The more thermodynamically stable the crystal form, the larger is the value of the correlation coefficient.