The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values

Author:

Audran Gérard,Joly Jean-Patrick,Marque Sylvain R.A.,Siri Didier,Santelli Maurice

Funder

Aix-Marseille Université

Centre National de la Recherche Scientifique

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference38 articles.

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2. Selected Values of Physical and Thermodynamic Properties of Hydrocarbons and Related Compounds;Rossini,1953

3. Thermochemical Data of Organic Compounds;Pedley;Chapman and Hall: London.,1986

4. a) A. Alibakhshi, L.V. Schäfer, Accurate evaluation of combustion enthalpy by ab-initio computations, Scientific Reports 12 (2022), 5834-5841. b) Y. Gao, T. He, X. Li, X. You, Effect of hindered internal rotation treatments on predicting the thermodynamic properties of alkanes, Phys. Chem. Chem. Phys., 21 (2019), 1928-1936. c) T.A. Albahri, Method for predicting the standard net heat of combustion for pure hydrocarbons from their molecular structure, Energy Conv. Manag. 76 (2013), 1143-1149

5. http://dx.doi.org/10.1016/j.enconman.2013.09.019. d) Yu.B. Vysotsky, E.A. Belyaeva, A.O. Vasylyev, V.B. Fainerman, E.V. Aksenenko, D. Vollhardt, R. Miller, Superposition-additive approach: Thermodynamic parameters of monosubstituted alkanes, Colloids,Surfaces A: Physicochem. Eng. Aspects 413 (2012) 303-306. e) W.S. Ohlinger, P.E. Klunzinger, B.J. Deppmeier, W.J. Hehre, Efficient Calculation of Heats of Formation, J. Phys. Chem. A, 113, (2009), 2165-2175. https://doi 10.1021/jp810144q. f) E.V. Sagadeev, R.A. Kafiatullin, V.V. Sagadeev, V.I. Sagadeev, Applying an Additive Scheme to the Calculation of the Heat of Combustion of Saturated Hydrocarbons, Theo. Found. Chem. Engineer., 37 (2003), 92-95. g) R.N. Walters, Molar Group Contributions to the Heat of Combustion, Fire Mater., 26 (2002), 131-145. h) P.C. Redfern, P. Zapol, L.A. Curtiss, K. Raghavachari, Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1-C16 Alkanes, J. Phys. Chem. A, 104 (2000), 5850-5854. i) W. Paul, G.D. Smith, D.Y. Yoon, Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations, Macromolecules, 30 (1997), 7772-7780.

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