Abstract
Four methods for calculating the enthalpies of sublimation of organic molecular crystals based on different methodological approaches are proposed. Comparative analysis of these methods was carried out and their good predictive ability with respect to various classes of compounds (aliphatic nitro compounds, acyclic and cyclic amines, amides and amino acids, benzene derivatives, heterocyclic compounds,etc.) was demonstrated.
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References
A. Bondi,J. Chem. and Eng. Data, 1963,8, 371.
A. Gavezzotti,J. Am. Chem. Soc., 1985,107, 962,
A. Gavezzotti,Nouv. J. Chim., 1982,6, 443.
A. Gavezzotti,J. Am. Chem. Soc., 1983,105, 5220.
W. R. Cambill,Chem. Eng., 1958,65, No. 5, 147.
G. S. Parks and S. S. Todd,Ind. and Eng. Chem., 1929,21, 1235.
E. A. Moelwyn-Hyghes,Physical Chemistry, Pergamon, London, 1961.
Yu. A. Lebedev and E. A. Miroshnichenko,Termokhimiya paroobrazovaniya organicheskikh veshchestv [Thermochemistry of Vapor Formation for Organic Compounds], Nauka, Moscow, 1981, 215 pp. (in Russian).
E. A. Smolenskii,Zh. Fiz. Khim., 1964,38, 1288 [Russ. J. Phys. Chem., 1964, 38 (Engl. Transl.)].
E. A. Smolenskii,Zh. Fiz. Khim., 1966,40, 2982 [Russ. J. Phys. Chem., 1966, 40 (Engl. Transl.)].
E. A. Smolenskii,Dokl. Akad. Nauk SSSR, 1976,230, 373 [Dokl. Chem., 1976, 230 (Engl. Transl.)].
A. V. Evtushenko, B. B, Smirnov, and V. A. Shlyapochnikov,Izv. Akad. Nauk, Ser. Khim., 1993, 685 [Russ. Chem. Bull., 1993,42, 645 (Engl. Transl.)].
A, V. Evtushenko and B. B. Smirnov,Izv. Akad. Nauk, Ser. Khim., 1994, 22 [Russ. Chem. Bull., 1994,43, 13 (Engl. Transl.)].
A. V. Evtushenko and B. B. Smirnov,Izv. Akad. Nauk, Ser. Khim., 1994, 1389 [Russ. Chem. Bull., 1994,43, 1315 (Engl. Transl.)].
E. N. L'vovskii,Statisticheskie Metody Postroeniya Empiricheskikh Formul [Statistical Methods for Construction of Empirical Formulas], Vysshaya shkola, Moscow, 1982, 323 pp. (in Russian).
S. M. Kavun, D. G. Petelin, V. A. Palyulin, I. I. Baskin, Yu. M. Genkina, I. G. Tsibko, and N. S. Zefirov,Dokl. Akad. Nauk, 1993,333, 189 [Dokl. Chem., 1993,333 (Engl. Transl.)].
D. V. Sukhachev, T. S. Pivina, V. A. Shlyapochnikov, E. A. Petrov, V. A. Palyulin, and N. S. Zefirov,Dokl. Akad. Nauk, 1993,333, 188 [Dokl. Chem., 1993, 333 (Engl. Transl.)].
J. Gasteiger and M. Marsili,Tetrahedron, 1980,36, 3219.
Guang-Zhong Yang, Eric T. Lien, and Zong-Yu Guo,Quant. Struct.-Act. Relat., 1986,5, 12.
L. B. Kier,Medicinal Res. Rev., 1987,7, 417.
C. H. Hall, B. Mohney, and L. B. Kier,J. Chem. Inf. Comput. Sci., 1991,31, 76.
R. H. Rohrbaugh and P. C. Jurs,Anal. Chim. Acta, 1987,199, 99.
A. Radecki, H. Lamparczyk, and R. Kaliszan,Chromatographia, 1979,12, 595.
J. Higo and N. Go,J. Comput. Chem., 1989,10, 376.
K. Jinno and K. Kawasaki,Chromatographia, 1983,17, 445.
D. T. Stanton and P. C. Jurs,Anal. Chem., 1990,62, 2323.
N. S. Zefirov, M. A. Kirpichenok, F. F. Izmailov, and M. I. Trofimov,Dokl. Akad. Nauk SSSR, 1987,296, 883 [Dokl. Chem., 1987,296, 440 (Engl. Transl.)].
A. R. Katritzky, E. V. Gordeeva, V. V. Shcherbukhin, and N. S. Zefirov,J. Chem. Inf. Comput. Sci., 1993,33, 102.
A. N. Vereshchagin,Induktivnyi Effekt [Inductive Effect], Nauka, Moscow, 1988, 110 pp, (in Russian).
A. I. Kitaigorodskii,Molekulyarnye Kristally [Molecular Crystals], Nauka, Moscow, 1971, 424 pp. (in Russian).
D. E. Williams and T. L. Starr,Computers and Chemistry, 1977,1, 173; D. E. Williams and D. J. Houpt,Acta Cryst., 1986,B42, 286.
V. I. Poltev,Kristallografrya [Crystallography], 1977,22, 3, 453 (in Russian); V. I. Poltev and B. I. Sukhorukov,Zh. Strukt. Khim. [J. Struct. Chem.], 1968,9, 298 (in Russian).
F. A. Momany, L. M. Carruthers, R. F. McGuire, and H. A. Scheraga,J. Phys. Chem., 1974,78, 16, 1595.
D. Ferro, V. Piacente, R. Gigli, and G. D'Ascenzo,J. Chem. Thermodyn, 1976,8, 1137.
J. D. Cox and G. Pilcher,Thermochemistry of Organic and Organometallic Compounds, Acad. Press, London-New York, 1970, 643 pp.
L. Malaspina, R. Gigli, G. Bardi, and G. de Maria,J, Chem. Thermodyn., 1973,5, 699.
R. B. Cundall,J. Chem. Soc., Faraday Trans. 1, 1978,74, 1339.
J. M. Rosen and C. Dickenson,J. Chem. and Eng. Data, 1969,14, 120.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No, 12, pp. 2872–2881, December, 1996.
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Arnautova, E.A., Zakharova, M.V., Pivina, T.S. et al. Methods for calculating the enthalpies of sublimation of organic molecular crystals. Russ Chem Bull 45, 2723–2732 (1996). https://doi.org/10.1007/BF01430630
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DOI: https://doi.org/10.1007/BF01430630