Viscosity, Second pVT-Virial Coefficient, and Diffusion of Pure and Mixed Small Alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, i-C5H12, and C(CH3)4 Calculated by Means of an Isotropic Temperature-Dependent Potential. I. Pure Alkanes

• Published in: Journal of physical and chemical reference data 2006-09, Vol.35 (3), p.1331-1364
• Main Authors: Zarkova, L., Hohm, U., Damyanova, M.
• Format: Article
• Language: English
• Subjects: Diffusion; Statistical analysis; Temperature; Viscosity
• ISSN: 0047-2689; 1529-7845
• DOI: 10.1063/1.2201308

Reference tables of second pVT-virial coefficients B(T), viscosity η(T), and self-diffusion ρD(T) are given for all neat alkanes C n H2n+2, n12 is independent of T. The LJTDP has been used before in order to construct reference tables of thermophysical properties of neat gases [Zarkova and Hohm, J. Phys. Chem. Ref. Data 31, 183 (2002)] and binary mixtures [Zarkova, Hohm, and Damyanova, J. Phys. Chem. Ref. Data 32, 1591 (2003)]. However, those studies were restricted to atoms and globularly shaped nondipolar molecules. Here the approach is extended to elongated, not necessarily spherically symmetric, and in part slightly dipolar molecules. As in previous works the potential parameters εeff(T), R m ( eff ) ( T ) , and n are determined by minimizing the root-mean-square deviation between calculated and experimentally obtained thermophysical properties B(T), η(T), ρD(T), and the second acoustic virial coefficient β(T) normalized to their experimental error. In extension of our previous efforts we present a thorough statistical analysis of the experimental input data which gives us the possibility to select primary data which could be used to build up a database.