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Fragment descriptors in the QSPR method: Their use for calculating the enthalpies of vaporization of organic substances

  • Chemical Thermodynamics and Thermochemistry
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Abstract

The quantitative structure-property relationship (QSPR) method was used to study the enthalpy of vaporization at 25°C of 65 organic compounds representing 13 different classes. As an alternative to the dependence of the enthalpy of vaporization on the boiling temperature, a neural network QSPR model is suggested that allows this property to be predicted with the use of descriptors taking into account the fragment composition of molecules.

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Authors and Affiliations

  1. Faculty of Chemistry, Moscow State University, Leninskie gory, Moscow, 119992, Russia

    N. I. Zhokhova, V. A. Palyulin, I. I. Baskin, A. N. Zefirov & N. S. Zefirov

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  1. N. I. Zhokhova
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  2. V. A. Palyulin
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  3. I. I. Baskin
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  4. A. N. Zefirov
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  5. N. S. Zefirov
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Additional information

Original Russian Text © N.I. Zhokhova, V.A. Palyulin, I.I. Baskin, A.N. Zefirov, N.S. Zefirov, 2007, published in Zhurnal Fizicheskoi Khimii, 2007, Vol. 81, No. 1, pp. 15–18.

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Zhokhova, N.I., Palyulin, V.A., Baskin, I.I. et al. Fragment descriptors in the QSPR method: Their use for calculating the enthalpies of vaporization of organic substances. Russ. J. Phys. Chem. 81, 9–12 (2007). https://doi.org/10.1134/S0036024407010037

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  • DOI: https://doi.org/10.1134/S0036024407010037

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