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Nov 1996

Volume 25, Issue 6, pp. 1411-1596


Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon–Hydrogen and Carbon–Hydrogen–Oxygen Compounds

N. Cohen

J. Phys. Chem. Ref. Data 25, 1411 (1996); http://dx.doi.org/10.1063/1.555988 (71 pages) | Cited 3 times

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A program has been undertaken for the evaluation and revision of group additivity values (GAVs) necessary for predicting, by means of Benson’s group additivity method, thermochemical properties of organic molecules. This review reports on the portion of that program dealing with GAVs for enthalpies of formation at 298.15 K (hereinafter abbreviated as 298 K) for carbon–hydrogen and carbon–hydrogen–oxygen compounds. A complete database of experimental data for gas, liquid, and crystal (solid) phase enthalpies of formation is presented. The GAVs, ring strain corrections, and non‐nearest neighbor interactions derived from the database are presented in tabular form, together with a description of their evaluation and comments on reliability, uncertainties, and missing or questionable data. © 1996 American Institute of Physics and American Chemical Society.
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82.60.Cx Enthalpies of combustion, reaction, and formation
65.20.-w Thermal properties of liquids
65.40.gd Entropy

Extended Additivity Model of Parameter log(L16)

Pavel Havelec and Jiří G. K. Ševčík

J. Phys. Chem. Ref. Data 25, 1483 (1996); http://dx.doi.org/10.1063/1.555989 (11 pages)

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An additivity model of the apolar solute‐solvent parameter log(L16) was verified using sets of 939 nonaromatic and 1075 aromatic compounds. Unbiased distributions of errors and of the contribution significance level were statistically tested. An analysis of the CH2 group contribution in 34 homologous series indicates that the differences among the homologous series are statistically insignificant and related to interactional contributions rather than to the nature of the CH2 group. © 1996 American Institute of Physics and American Chemical Society.
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82.60.Lf Thermodynamics of solutions
82.80.Bg Chromatography

Standard Thermodynamic Functions of Some Isolated Ions at 100–1000 K

A. Loewenschuss and Y. Marcus

J. Phys. Chem. Ref. Data 25, 1495 (1996); http://dx.doi.org/10.1063/1.555990 (13 pages)

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The standard thermodynamic functions (Cp°, S°, H° and (G°−H0°)/T) at 100 to 1000 K of 24 polyatomic gaseous ions are reported, based on structural and spectroscopic data from the literature. These ions supplement the 130 ions previously studied and are: zirconyl, hydrotelluride, amide, selenocyanate, tellurocyanate, orthoborate, metaphosphate, arsenite, orthosilicate, tetrachloropalladate(II), tetrabromopalladate(II), tetrachloroplatinate(II), tetrabromoplatinate(II), hexafluorophosphate, hexafluoroarsenate, hexafluoroantimonate, hexabromoplatinate(IV), tetracyanonickelate, tetracyanomercurate, octacyanomolybdate(IV), sulfamate, benzoate, guanidinium, and glycine as cation, zwitterion, and anion. © 1996 American Institute of Physics and American Chemical Society.
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65.20.-w Thermal properties of liquids
65.40.gd Entropy
51.30.+i Thermodynamic properties, equations of state
82.60.-s Chemical thermodynamics
33.15.Dj Interatomic distances and angles

A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa

Roland Span and Wolfgang Wagner

J. Phys. Chem. Ref. Data 25, 1509 (1996); http://dx.doi.org/10.1063/1.555991 (88 pages) | Cited 45 times

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This work reviews the available data on thermodynamic properties of carbon dioxide and presents a new equation of state in the form of a fundamental equation explicit in the Helmholtz free energy. The function for the residual part of the Helmholtz free energy was fitted to selected data of the following properties: (a) thermal properties of the single‐phase region (pρT) and (b) of the liquid‐vapor saturation curve (ps, ρ′, ρ″) including the Maxwell criterion, (c) speed of sound w and (d) specific isobaric heat capacity cp of the single phase region and of the saturation curve, (e) specific isochoric heat capacity cv, (f) specific enthalpy h, (g) specific internal energy u, and (h) Joule–Thomson coefficient μ. By applying modern strategies for the optimization of the mathematical form of the equation of state and for the simultaneous nonlinear fit to the data of all these properties, the resulting formulation is able to represent even the most accurate data to within their experimental uncertainty. In the technically most important region up to pressures of 30 MPa and up to temperatures of 523 K, the estimated uncertainty of the equation ranges from ±0.03% to ±0.05% in the density, ±0.03% to ±1% in the speed of sound, and ±0.15% to ±1.5% in the isobaric heat capacity. Special interest has been focused on the description of the critical region and the extrapolation behavior of the formulation. Without a complex coupling to a scaled equation of state, the new formulation yields a reasonable description even of the caloric properties in the immediate vicinity of the critical point. At least for the basic properties such as pressure, fugacity, and enthalpy, the equation can be extrapolated up to the limits of the chemical stability of carbon dioxide. Independent equations for the vapor pressure and for the pressure on the sublimation and melting curve, for the saturated liquid and vapor densities, and for the isobaric ideal gas heat capacity are also included. Property tables calculated from the equation of state are given in the appendix. © 1996 American Institute of Physics and American Chemical Society.
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64.30.-t Equations of state of specific substances
65.20.-w Thermal properties of liquids
65.40.gd Entropy
51.30.+i Thermodynamic properties, equations of state
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