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Fragmental descriptors in QSPR: flash point calculations

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Abstract

Flash points of various classes of organic compounds were first studied using the fragmental approach in the framework of QSPR methodology. Fragmental descriptor based regression and neural network models for flash point prediction are proposed.

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Authors and Affiliations

  1. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119992, Moscow, Russian Federation

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

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  1. N. I. Zhokhova
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  2. I. I. Baskin
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  3. V. A. Palyulin
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  4. A. N. Zefirov
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  5. N. S. Zefirov
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Zhokhova, N.I., Baskin, I.I., Palyulin, V.A. et al. Fragmental descriptors in QSPR: flash point calculations. Russian Chemical Bulletin 52, 1885–1892 (2003). https://doi.org/10.1023/B:RUCB.0000009629.38661.4c

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  • DOI: https://doi.org/10.1023/B:RUCB.0000009629.38661.4c

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