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

Chirico, Robert D.; Steele, W.V.; Nguyen, A.; Klots, T. D.; Knipmeyer, S.E.

doi:10.1006/jcht.1996.0073

Cited by 37 publications

(43 citation statements)

References 32 publications

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“…(1) These are the first reported values for temperatures higher than T=353 K. Four heat-capacity studies spanning a temperature range of q50 K have been reported in the literature. (8,(10)(11)(12) Of these, three report molar entropies relative to T 4 0.…”

Section: Heat Capacities For Condensed Phasesmentioning

confidence: 90%

“…In the experimental portion of this research, (1) new vapor pressures, high-temperature molar heat capacities, and densities are reported which show that previously assessed values for pyridine require revision. The thermodynamic properties of pyridine were reviewed recently by Das et al (2) as part of a review of organic nitrogen compounds completed at the Thermodynamics a Contribution number 358 from the Thermodynamics Research Group at the National lnstitute for Petroleum and Energy Research.…”

Section: Introductionmentioning

confidence: 94%

“…The derived condensed-phase molar heat capacities, and molar entropies and enthalpies relative to that of the crystals at T 4 0 for the solid and liquid phases under vapor-saturation pressure, are given in table 6 of part I of this research. (1) These recommended values were extended to T=0.90·T c (i.e., T=560 K) by integration of the C sat,m values derived from measurements with a differential-scanning calorimeter in the experimental portion of this research. (1) Deviations of the experimental C sat,m values reported by McCullough et al (8) (converted to ITS-90 as described above) from the spline fit are shown in figure 1.…”

Section: Heat Capacities For Condensed Phasesmentioning

confidence: 99%

“…(1) These recommended values were extended to T=0.90·T c (i.e., T=560 K) by integration of the C sat,m values derived from measurements with a differential-scanning calorimeter in the experimental portion of this research. (1) Deviations of the experimental C sat,m values reported by McCullough et al (8) (converted to ITS-90 as described above) from the spline fit are shown in figure 1. The deviations represent the imprecision of the measurements, which is seen to be less than 10 −3 ·C sat,m for most of the temperature range studied.…”

Section: Heat Capacities For Condensed Phasesmentioning

confidence: 99%

“…In part I of this research, (1) several examples of the use of consistent thermodynamic data in the test and development of structure-property correlations are demonstrated. Thermodynamic consistency between properties is emphasized in this review.…”

Section: Introductionmentioning

confidence: 99%

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

Chirico¹,

Steele²

1996

The Journal of Chemical Thermodynamics

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Section: Heat Capacities For Condensed Phasesmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 94%

Section: Heat Capacities For Condensed Phasesmentioning

confidence: 99%

Section: Heat Capacities For Condensed Phasesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Chirico¹,

Steele²

1996

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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An examination of the vaporization enthalpies and vapor pressures of pyrazine, pyrimidine, pyridazine, and 1,3,5-triazine

Lipkind

Chickos

2008

Struct Chem

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The vaporization enthalpies and liquid vapor pressures from T = 298.15 K to T = 400 K of 1,3,5-triazine, pyrazine, pyrimidine, and pyridazine using pyridines and pyrazines as standards have been measured by correlation-gas chromatography. The vaporization enthalpies of 1,3,5-triazine (38.8 ± 1.9 kJ mol -1 ) and pyrazine (40.5 ± 1.7 kJ mol -1 ) obtained by these correlations are in good agreement with current literature values. The value obtained for pyrimidine (41.0 ± 1.9 kJ mol -1 ) can be compared with a literature value of 50.0 kJ mol -1 . Combined with the condensed phase enthalpy of formation in the literature, this results in a gas-phase enthalpy of formation, D f H m (g, 298.15 K), of 187.6 ± 2.2 kJ mol -1 for pyrimidine, compared to a value of 195.1 ± 2.1 calculated for pyrazine. Vapor pressures also obtained by correlation are used to predict boiling temperatures (BT). Good agreement with experimental BT (±4.2 K) including results for pyrimidine is observed for most compounds with the exception of the pyridazines. The results suggest that compounds containing one or two nitrogen atoms in the ring are suitable standards for correlating various heterocyclic compounds provided the nitrogen atoms are isolated from each other by carbon. Pyridazines do not appear to be evaluated correctly using pyridines and pyrazines as standards.

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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

Cited by 37 publications

References 32 publications

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

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

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

An examination of the vaporization enthalpies and vapor pressures of pyrazine, pyrimidine, pyridazine, and 1,3,5-triazine

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