Erratum: Heat Capacities and Entropies of Organic Compounds in the Condensed Phase, Volume III [J. Phys. Chem. Ref. Data <b>25</b>, 1–525 (1996)]

Domalski, Eugene S.; Hearing, Elizabeth D.

doi:10.1063/1.556003

Cited by 55 publications

(81 citation statements)

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“…In this group contribution method, the total entropy of fusion becomes numerically equivalent to the entropy of fusion when there are no additional solid phase transitions [28]. Table 2 provides a summary of the predicted Table 1 Predicted critical temperature, critical pressure, normal boiling point and acentric factor of compounds [29]. For -CL-20, the enthalpy of fusion was estimated to be 13.7 kJ/mol, while Zeman and Jalovy estimated the enthalpy of fusion to be 42.7 kJ/mol [33], based on analysis of the enthalpy of fusion for twelve similar nitramine compounds.…”

Section: Group Contribution Methodsmentioning

confidence: 98%

Prediction of physicochemical properties of energetic materials

Toghiani

Maloney

et al. 2008

Fluid Phase Equilibria

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Section: Group Contribution Methodsmentioning

confidence: 98%

Prediction of physicochemical properties of energetic materials

Toghiani

Maloney

et al. 2008

Fluid Phase Equilibria

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“…The first seven numbers are for the high-temperature range, generally from 1000 to 5000 K, and the following seven numbers are the coefficients for the lowtemperature range, generally from 300 to 1000 K. When these parameters are not available in the literature (McBride et al 1993) or in databases 8 , which is the most frequent case for species present in automotive fuels, they have to be estimated. In this case, these data were automatically calculated using the software THERGAS (Muller et al 1995), which was developed in the LRGP laboratory and is based on the group and bond additivity methods proposed by Benson (1976) and updated based on the data of Domalski & Hearing (1996). The enthalpies of formation of alkyl radicals have been also updated according to the values of bond dissociation energies published by Tsang & Hampson (1986) and by Luo (2003) and following the recommendations of Benson & Cohen (1997).…”

Section: Resultsmentioning

confidence: 99%

A chemical model for the atmosphere of hot Jupiters

Venot

Hébrard

Agúndez

et al. 2012

A&A

228

560

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Context. The atmosphere of hot Jupiters can be probed by primary transit and secondary eclipse spectroscopy. Owing to the intense UV irradiation, mixing, and circulation, their chemical composition is maintained out of equilibrium and must be modeled with kinetic models. Aims. Our purpose is to release a chemical network and the associated rate coefficients, developed for the temperature and pressure range relevant to hot Jupiters atmospheres. Using this network, we study the vertical atmospheric composition of the two hot Jupiters (HD 209458b and HD 189733b) with a model that includes photolyses and vertical mixing, and we produce synthetic spectra. Methods. The chemical scheme has been derived from applied combustion models that were methodically validated over a range of temperatures and pressures typical of the atmospheric layers influencing the observations of hot Jupiters. We compared the predictions obtained from this scheme with equilibrium calculations, with different schemes available in the literature that contain N-bearing species, and with previously published photochemical models. Results. Compared to other chemical schemes that were not subjected to the same systematic validation, we find significant differences whenever nonequilibrium processes take place (photodissociations or vertical mixing). The deviations from the equilibrium, hence the sensitivity to the network, are larger for HD 189733b, since we assume a cooler atmosphere than for HD 209458b. We found that the abundances of NH 3 and HCN can vary by two orders of magnitude depending on the network, demonstrating the importance of comprehensive experimental validation. A spectral feature of NH 3 at 10.5 μm is sensitive to these abundance variations and thus to the chemical scheme.Conclusions. Due to the influence of the kinetics, we recommend using a validated scheme to model the chemistry of exoplanet atmospheres. The network we release is robust for temperatures within 300-2500 K and pressures from 10 mbar up to a few hundred bars, for species made of C, H, O, and N. It is validated for species up to 2 carbon atoms and for the main nitrogen species (NH 3 , HCN, N 2 , NO x ). Although the influence of the kinetic scheme on the hot Jupiters spectra remains within the current observational error bars (with the exception of NH 3 ), it will become more important for atmospheres that are cooler or subjected to higher UV fluxes, because they depart more from equilibrium.

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“…The fusion enthalpy reported is the average of two literature values. 14 Similarly with 2,6-di-tbutylphenol and fluoranthene. The sublimation enthalpies measured directly and those calculated by Eq.…”

Section: J S Chickos and W E Acree Jrmentioning

confidence: 99%

Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002

Chickos

Acree

2003

Journal of Physical and Chemical Reference Data

492

363

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A compendium of vaporization enthalpies published within the period 1910-2002 is reported. A brief review of temperature adjustments of vaporization enthalpies from temperature of measurement to the standard reference temperature, 298.15 K, is included as are recently suggested reference materials. Vaporization enthalpies are included for organic, organo-metallic, and a few inorganic compounds. This compendium is the third in a series focusing on phase change enthalpies. Previous compendia focused on fusion and sublimation enthalpies. Sufficient data are presently available for many compounds that thermodynamic cycles can be constructed to evaluate the reliability of the measurements. A protocol for doing so is described.

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Erratum: Heat Capacities and Entropies of Organic Compounds in the Condensed Phase, Volume III [J. Phys. Chem. Ref. Data 25, 1–525 (1996)]

Cited by 55 publications

References 0 publications

Prediction of physicochemical properties of energetic materials

Prediction of physicochemical properties of energetic materials

A chemical model for the atmosphere of hot Jupiters

Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002

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