Thermodynamic properties of pyridine—II. Comparisons of new recommended values with the literature

Chirico, Robert D.; Steele, W.V.

doi:10.1006/jcht.1996.0074

Cited by 9 publications

(11 citation statements)

References 52 publications

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“…In 1986 Ambrose (24) stated a preference for the (2.5, 5) form over the (3,6) form, particularly for high T r . This preference was based on vapor pressures for ammonia, propane, and butane.…”

Section: Discussionmentioning

confidence: 97%

“…(3) Uncertainties in the results based on each approach have decreased greatly in the intervening years. Kline and Turkevich (37) in 1944 claimed accuracies of 5 per cent for their statistically derived values.…”

Section: Discussionmentioning

confidence: 99%

“…(3) Although general agreement is observed between the more recent studies, inconsistencies in the assignments persist, partly caused by the lack of vapor-phase values for some fundamentals. The i.r.…”

Section: P/1tmentioning

confidence: 92%

“…Pyridine has been the subject of many thermodynamic and physical-property investigations (3) including the determination of heat capacities, vapor pressures, densities, enthalpies of vaporization, second virial coefficients, critical properties, enthalpy of combustion, and vibrational assignment. However, excluding the critical-temperature determinations and relatively low-precision vapor-pressure studies by Kobe et al, (4) none of the measurements was made at temperatures exceeding the normal boiling temperature.…”

Section: Introductionmentioning

confidence: 99%

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Thermodynamic properties of pyridine—I. Vapor pressures, high-temperature heat capacities, densities, critical properties, derived thermodynamic functions, vibrational assignment, and derivation of recommended values

Chirico¹,

Steele²,

Nguyen³

et al. 1996

The Journal of Chemical Thermodynamics

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Section: Discussionmentioning

confidence: 97%

Section: Discussionmentioning

confidence: 99%

Section: P/1tmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Thermodynamic properties of pyridine—I. Vapor pressures, high-temperature heat capacities, densities, critical properties, derived thermodynamic functions, vibrational assignment, and derivation of recommended values

Chirico¹,

Steele²,

Nguyen³

et al. 1996

The Journal of Chemical Thermodynamics

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“…Lack of accord indicates an error in one or more of these properties. (5)(6)(7) The purpose of the present paper is to resolve the discrepancy between the independently derived T 0 S o m values for 4-methylpyridine. Early inelastic neutron scattering (i.n.s.)…”

Section: Introductionmentioning

confidence: 96%

Thermodynamic properties of the methylpyridines. Part 1. Heat capacity measurements for 4-methylpyridine betweenT= 6.4 K andT= 18.6 K, resolution of low-temperature contributions, and reconciliation of calorimetrically and spectroscopically derived standard entropies

Chirico

Knipmeyer

Steele

1999

The Journal of Chemical Thermodynamics

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Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator

2008

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The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the nitrogen-containing heteroaromatic compounds pyridine, pyrimidine, pyrrole, imidazole, indole and purine. Initial parameters for the 6-membered rings were based on benzene with non-bond parameter optimization focused on the nitrogen atoms and adjacent carbons and attached hydrogens. In the case of 5-member rings, parameters were first developed for imidazole and transferred to pyrrole. Optimization of all parameters was performed against an extensive set of quantum mechanical and experimental data. Ab initio data was used for determination of the initial electrostatic parameters, the vibrational analysis, and in the optimization of the relative magnitudes of the Lennard-Jones parameters, through computations of the interactions of dimers of model compounds, model compound-water interactions and interactions of rare gases with model compounds. The absolute values of the Lennard-Jones parameters were determined targeting experimental heats of vaporization, molecular volumes, heats of sublimation, crystal lattice parameters and free energies of hydration. Final scaling of the polarizabilities from the gas phase values by 0.85 was determined by reproduction of the dielectric constants of pyridine and pyrrole. The developed parameter set was extensively validated against additional experimental data such as diffusion constants, heat capacities and isothermal compressibilities, including data as a function of temperature.

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Thermodynamic properties of pyridine—II. Comparisons of new recommended values with the literature

Cited by 9 publications

References 52 publications

Thermodynamic properties of pyridine—I. Vapor pressures, high-temperature heat capacities, densities, critical properties, derived thermodynamic functions, vibrational assignment, and derivation of recommended values

Thermodynamic properties of pyridine—I. Vapor pressures, high-temperature heat capacities, densities, critical properties, derived thermodynamic functions, vibrational assignment, and derivation of recommended values

Thermodynamic properties of the methylpyridines. Part 1. Heat capacity measurements for 4-methylpyridine betweenT= 6.4 K andT= 18.6 K, resolution of low-temperature contributions, and reconciliation of calorimetrically and spectroscopically derived standard entropies

Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator

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