Thermodynamic properties of the methylpyridines. Part 2. Vapor pressures, heat capacities, critical properties, derived thermodynamic functions between the temperatures 250 K and 560 K, and equilibrium isomer distributions for all temperatures ≥250 K

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

doi:10.1006/jcht.1998.0451

Cited by 26 publications

(9 citation statements)

References 58 publications

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“…There is an extensive literature 112 for the methyl derivatives of pyridine primarily from calorimetric measurements of the heat of combustion; these have been reanalyzed by Chirico et al 113 who concluded that the work by Andon et al 96 was most likely correct except for their value for 3-methylpyridine, Table 11. This work concurs with that assessment and also that the more recent determination for the 3-methyl by Gerasimov et al 114 of 103.6 ± 1.3 kJ mol −1 is much nearer the mark.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

Simmie

2015

J. Phys. Chem. A

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Accurate thermochemical data for compounds containing C/H/N/O are required to underpin kinetics simulation and modeling of the reactions of these species in different environments. There is a dearth of experimental data so computational quantum chemistry has stepped in to fill this breach and to verify whether particular experiments are in need of revision. A number of composite model chemistries (CBS-QB3, CBS-APNO, G3, and G4) are used to compute theoretical atomization energies and hence enthalpies of formation at 0 and 298.15 K, and these are benchmarked against the best available compendium of values, the Active Thermochemical Tables or ATcT. In general the agreement is very good for some 28 species with the only discrepancy being for hydrazine. It is shown that, although individually the methods do not perform that well, collectively the mean unsigned error is <1.7 kJ mol(-1); hence, this approach provides a useful tool to screen published values and validate new experimental results. Using multiple model chemistries does have some drawbacks but can produce good results even for challenging molecules like HOON and CN2O2. The results for these smaller validated molecules are then used as anchors for determining the formation enthalpies of larger species such as methylated hydrazines and diazenes, five- and six-membered heterocyclics via carefully chosen isodesmic working reactions with the aim of resolving some discrepancies in the literature and establishing a properly validated database. This expanded database could be useful in testing the performance of computationally less-demanding density function methods with newer functionals that have the capacity to treat much larger systems than those tested here.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…There is an extensive literature for the methyl derivatives of pyridine primarily from calorimetric measurements of the heat of combustion; these have been reanalyzed by Chirico et al . who concluded that the work by Andon et al was most likely correct except for their value for 3-methylpyridine, Table .…”

Section: Beyond Atctmentioning

confidence: 99%

A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

Simmie

2015

J. Phys. Chem. A

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“…Calculation of C sat,m values from the values listed in Table has been described. , Reliable vapor pressures and densities for the liquid phase are required for the calculation of C sat,m values. The Wagner equation (eq 3) was used with the parameters listed in Table for the vapor pressures, and densities were calculated with eq 4, also with the parameters in Table .…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic Properties of Diphenylmethane

Chirico

Steele

2005

J. Chem. Eng. Data

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Measurements leading to the calculation of the standard thermodynamic properties for gaseous diphenylmethane (Chemical Abstracts registry number [101-81-5]) are reported. Experimental methods include adiabatic heat-capacity calorimetry, vibrating-tube densimetry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (dsc). Measurement results for the enthalpy of combustion were reported previously. The critical temperature was measured with a differential scanning calorimeter. The critical pressure and critical density were estimated. Standard molar entropies, standard molar enthalpies, and standard molar Gibbs free energies of formation were derived at selected temperatures between 298.15 K and 700 K. All results are compared with experimental values reported in the literature.

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“…Calculation of C sat,m values from the values listed in Table has been described. , Reliable vapor pressures and densities for the liquid phase are required for the calculation of C sat,m values. The Wagner equation (equation 5) was used with the parameters listed in Table for the vapor pressures, and densities were calculated with eq 6, also with the parameters in Table .…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic Properties of 2-Methylquinoline and 8-Methylquinoline

Chirico

Steele

2005

J. Chem. Eng. Data

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Measurements leading to the calculation of the standard thermodynamic properties for gaseous 2-methylquinoline (Chemical Abstracts registry number [91-63-4]) and 8-methylquinoline (Chemical Abstracts registry number [611-32-5]) are reported. Experimental methods include oxygen bomb calorimetry, adiabatic heat capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential scanning calorimetry (dsc). The critical temperature was measured with a differential scanning calorimeter. The critical pressure and critical density were estimated. Standard molar entropies, standard molar enthalpies, and standard molar Gibbs free energies of formation were derived at selected temperatures between 298.15 K and 700 K. All results are compared with experimental values reported in the literature.

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Thermodynamic properties of the methylpyridines. Part 2. Vapor pressures, heat capacities, critical properties, derived thermodynamic functions between the temperatures 250 K and 560 K, and equilibrium isomer distributions for all temperatures ≥250 K

Cited by 26 publications

References 58 publications

A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

Thermodynamic Properties of Diphenylmethane

Thermodynamic Properties of 2-Methylquinoline and 8-Methylquinoline

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