Estimation of pure compound properties using group-interaction contributions

Authors

  • Jorge Marrero-Morejón,

    Corresponding author
    1. Centro de Química Farmacéutica, Ave. 200 y 21 Atabey, POB 16042, 11600-Habana, Cuba
    Current affiliation:
    1. Dept. of Chemical Engineering, CAPEC, Technical Univ. of Denmark, Building 228, DK-2800 Lyngby, Denmark
    • Centro de Química Farmacéutica, Ave. 200 y 21 Atabey, POB 16042, 11600-Habana, Cuba
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  • Eladio Pardillo-Fontdevila

    1. Centro de Química Farmacéutica, Ave. 200 y 21 Atabey, POB 16042, 11600-Habana, Cuba
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Abstract

A family of models proposed here estimate the critical constants and normal boiling points of pure organic compounds from chemical structure by using a new structural approach called group-interaction contributions, which considers the contributions of interactions between bonding groups in the molecule instead of the contributions of simple groups. Compared to the conventional group-contribution techniques, the proposed models demonstrate significant improvements in accuracy, as well as the ability to distinguish among isomers.

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