Melting points prediction

That is, measured from the Tg, it should be approximately 2/3 the temperature span between the glass-transition temperature to the melting point. Predicted values are generally in sufficiently good agreement with theory to provide useful guidance for the development of annealing procedures carried out to develop crystallinity in a polymer. 

Krzyzaniak, J., P. Myrdal, P. Simamora, and S. Yalkowsky. 1995. Boiling Point and Melting Point Prediction for Aliphatic, Non-Hydrogen-Bonding Compounds. Ind. Eng. Chem. Res. 37, 7, 2530-2535. 

Karthikeyan M, Glen RC, Bender A. General melting point prediction based on a diverse compound data set and artificial neural networks. J Chem Inf Model 2005 45 581-90. 

Krzyzaniak, J.E., Myrdal, P.B., Simamora, P. and Yalkowsky, S.H. (1995) Boiling point and melting point prediction for abphatic, non-hydrogen-bonding compounds. Ind. Eng. Chem. Res., 34, 2530-2535. 

The ect of a random incorporation of methyl and ethyl pendant grou into polymethylene chains is shown in Fig. 39. The melting points predicted from 1. (21) are indicated by the dashed line, and those experimentally d ormined are represents by the solid lines. The discrepancy between theory and experiment may 1. in part be a reflection of the inadequacy the theory 2. possible also be due to the inability to detstt accuracy the DTA-melting peak for these broad melting co-polyms (245) 3. caused by discrepancies in the heats of fusion AH f)... 

A QSPR model for melting point prediction of ionic liquids is reported. 

Zhang, Y. and Maginn, E.J., Toward fully in silico melting point prediction using molecular simulations, J. Chem. Theory Comput. 9,1592-1599 (2013). 

The term ln(r) represents a change of conformational entropy upon cutting. Inserting (4.16) and (4.17) into (4.15), the equilibrium melting point predicted by the Flory-Vrij theory can be calculated. 

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