Abstract
The enthalpies of sublimation of organic compounds belonging to various classes were studied for the first time in terms of the fragment approach based on the QSPR (Quantitative Structure-Property Relationships) method. The applicability of this technique to calculation of this parameter was demonstrated and a model that makes it possible to predict the enthalpy of sublimation of compounds on the basis of descriptors taking into account the fragment composition of a molecule was suggested.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Charlton, M.H., Docherty, R., and Hutchings, M.G., J. Chem. Soc. Perkin Trans. 2, 1995, pp. 2023–2030.
Gaezzotti, A., J. Phys. Chem., 1991, vol. 95, pp. 8948–8955.
Gaezzotti, A., J. Am. Chem. Soc., 1989, vol. 111, pp. 1835–1843.
Puri, S., Chickos, J.S., and Welsh, W.J., J. Chem. Inf. Comput. Sci., 2002, vol. 42, pp. 109–116.
Puri, S., Chickos, J.S., and Welsh, W.J., J. Chem. Inf. Comput. Sci., 2002, vol. 42, pp. 299–304.
Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., Abstracts of Papers, Mezhvuzovskaya konferentsiya “Molekulyarnye grafy v khimicheskikh issledovaniyakh” (Intercoll. Conf. “Molecular Graphs in Chemical Research”), Kalinin, 1990, p. 5.
Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., Abstracts of Papers, I Vsesoyuznaya konferentsiya po teoreticheskoi organicheskoi khimii (I All-Union Conf. On Theoretical Organic Chemistry), Volgograd, 1991, p. 557.
Palyulin, V.A., Baskin, I.I., Petelin, D.E., and Zefirov, N.S., Abstracts of Papers, 10th Eur. Symp. on Structure-Activity Relationships: QSAR and Molecular Modelling, Barcelona, 1994, B257.
Palyulin, V.A., Baskin, I.I., Petelin, D.E., and Zefirov, N.S., QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications, Sanz, F., Giraldo, J., and Manaut, F., Eds., Prous Science Publishers, Barcelona, 1995, p. 51.
Palyulin, V.A., Radchenko, E.V., Baskin, I.I., et al., Abstracts of Papers, 11th Eur. Symp. on QSAR: Computer Assisted Lead Finding and Optimization, Lausanne, 1996, 31A.
Zefirov, N.S. and Palyulin, V.A., J. Chem. Inf. Comput. Sci., 2002, vol. 42, pp. 1112–1122.
Petelin, D.E., Palyulin, V.A., and Zefirov, N.S., Dokl. Akad. Nauk SSSR, 1992, vol. 324, pp. 1019–1022.
Pivina, T.S., Sukhachev, D.V., and Maslova, L.K., Dokl. Akad. Nauk SSSR, 1993, vol. 330, pp. 468–472.
Sukhachev, D.V., Pivina, T.S., Shlyapochnikov, V.A., et al., Dokl. Akad. Nauk SSSR, 1993, vol. 328, pp. 188–189.
Sukhachev, D.V., Pivina, T.S., Zhokhova, N.I., et al., Izv. Akad. Nauk, Ser. Khim., 1995, pp. 1653–1656.
Sukhachev, D.V., Pivina, T.S., Zhokhova, N.I., and Zefirov, N.S., Izv. Akad. Nauk, Ser. Khim., 1995, pp. 1657–1660.
Sukhachev, D.V., Pivina, T.S., Zhokhova, N.I., et al., Izv. Akad. Nauk, Ser. Khim., 1995, pp. 1661–1665.
Zefirov, N.S. and Palyulin, V.A., J. Chem. Inf. Comput. Sci., 2001, vol. 41, pp. 1022-1027.
Zefirov, N.S., Petelin, V.A., Palyulin, V.A., and McFarland, J., Dokl. Akad. Nauk SSSR, 1992, vol. 327, pp. 504–508.
Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications, Sanz, F., Giraldo, J., and Manaut, F., Eds., Prous Science Publishers, Barcelona, 1995, p. 30.
Halberstam, N.M., Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., Abstracts of Papers, Int. Symp. CACR-96, Moscow, 1996, p. 37.
Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., J. Chem. Inf. Comput. Sci., 1997, vol. 37, pp. 715–721.
Artemenko, N.V., Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., Dokl. Akad. Nauk SSSR, 2001, vol. 381, pp. 203–206.
Zhokhova, N.I., Baskin, I.I., Palyulin, V.A., et al., Izv. Akad. Nauk, Ser. Khim., 2002, no. 5, p. 1005.
Artemenko, N.V., Baskin, I.I., Palyulin, V.A., and Zefirov, N.S., Izv. Akad. Nauk, Ser. Khim., 2002, no. 1, pp. 19–27.
Baskin, I.I., Skvortsova, M.I., Stankevich, I.V., and Zefirov, N.S., J. Chem. Inf. Comput. Sci., 1995, vol. 35, pp. 527–531.
Zupan, J. and Gasteiger, J., Neural Networks in Chemistry, Weinheim: Wiley-VCH, 1999.
Baskin, I.I., Halberstam, N.M., Artemenko, N.V., et al., Abstracts of Papers, 14th Eur. Symp. on Quantitative Structure-Activity Relationships (Euro QSAR 2002), Bournemouth, 2002, p. 173.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Zhokhova, N.I., Baskin, I.I., Palyulin, V.A. et al. Calculation of the Enthalpy of Sublimation by the QSPR Method with the Use of a Fragment Approach. Russian Journal of Applied Chemistry 76, 1914–1919 (2003). https://doi.org/10.1023/B:RJAC.0000022438.70174.16
Issue Date:
DOI: https://doi.org/10.1023/B:RJAC.0000022438.70174.16