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New group contribution method for the prediction of normal melting points

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Abstract

The melting point of organic compounds was estimated using a simple group contribution method. The optimum parameters of this new method were obtained using particle swarm optimization in a multivariate linear regression. The melting temperatures of 250 pure compounds were predicted, and the results were compared with experimental data and other models available in the literature. Compared to the currently used group contribution methods, the new method makes significant improvements in accuracy and applicability of this important property. The study shows that the proposed method presents an excellent alternative for the estimation of the melting temperature of organic compounds (AARD of 10%) from the knowledge of the molecular structure.

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Authors and Affiliations

  1. Departamento de Física, Universidad de La Serena, Casilla 554, La Serena, Chile

    A. A. Pérez Ponce, I. Salfate, G. Pulgar-Villarroel, L. Palma-Chilla & J. A. Lazzús

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  1. A. A. Pérez Ponce
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  2. I. Salfate
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  3. G. Pulgar-Villarroel
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  4. L. Palma-Chilla
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  5. J. A. Lazzús
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Correspondence to J. A. Lazzús.

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Pérez Ponce, A.A., Salfate, I., Pulgar-Villarroel, G. et al. New group contribution method for the prediction of normal melting points. J. Engin. Thermophys. 22, 226–235 (2013). https://doi.org/10.1134/S1810232813030065

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  • DOI: https://doi.org/10.1134/S1810232813030065

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