Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III

Domalski, Eugene S.; Hearing, Elizabeth D.

doi:10.1063/1.555985

Cited by 352 publications

(143 citation statements)

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“…The exothermic peak that occurs at 402 K during the cooling scan represents the crystallization of pyrene from a subcooled state, as is typically observed in such experiments. This and other pure compound DSC scans have been noted to be in good agreement with literature values 1,2, 22…”

Section: Resultssupporting

confidence: 91%

Thermodynamics of Multicomponent PAH Mixtures and Development of Tarlike Behavior

Rice

Suuberg

2011

Ind. Eng. Chem. Res.

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This study explores the solid/liquid phase behavior of mixtures of polycyclic aromatic hydrocarbons (PAHs), exploring the transition from non-ideal solid mixtures to a relatively ideal liquid behavior characteristic of "tars". PAH mixtures have been studied using differential scanning calorimetry, melting point analysis and Knudsen effusion. Mixtures of anthracene, pyrene and fluoranthene show behavior that is consistent with other binary PAH mixtures; that is, the initially solid mixture exhibits a significant melting point depression, relative to the pure components, and in a certain range of composition, solid azeotrope behavior on vaporization. As the number of distinct PAH species is increased (by adding in benzo[a]pyrene, phenanthrene, fluorene and chrysene) this behavior gradually gives way to liquid phase character at even room temperature, and the vaporization behavior approaches that crudely predictable from ideal mixture theory.

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Section: Resultssupporting

confidence: 91%

Thermodynamics of Multicomponent PAH Mixtures and Development of Tarlike Behavior

Rice

Suuberg

2011

Ind. Eng. Chem. Res.

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“…These estimates further assume that the X‐rays are absorbed evenly by the entire sample and there are no regions with higher absorption or localized heating. Finally, we point out that the specific heat capacity of amino acids is ~1.3 J g −1 °C (Domalski and Hearing ), higher than the carbonaceous chondrite as a whole. Taken together, we estimate that the actual maximum temperature experienced by the sample as a whole was <1 °C above the controlled temperature on the APS experiment floor or <23 °C.…”

Section: Resultsmentioning

confidence: 84%

Effect of a synchrotron X‐ray microtomography imaging experiment on the amino acid content of a CM chondrite

Friedrich

Glavin

Rivers

et al. 2016

Meteorit & Planetary Scien

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Abstract-X-ray microcomputed tomography and synchrotron X-ray microcomputed tomography (lCT) are becoming popular tools for the reconnaissance imaging of chondrites. However, there are occasional concerns that the use of lCT may be detrimental to organic components of a chondrite. Soluble organic compounds represent~2-10% of the total solvent extractable carbon in CI and CM carbonaceous chondrites and amino acids are among the most abundant compounds in the soluble organic fraction. We irradiated two samples of the Murchison CM2 carbonaceous chondrite under conditions slightly harsher (increased beam exposure time) than those typically used for x-ray lCT imaging experiments to determine if detectable changes in the amino acid abundance and distribution relative to a nonexposed control sample occurred. After subjecting two meteorite portions to ionizing radiation dosages of 1.1 kiloGray (kGy) and 1.2 kGy with 48.6 and 46.6 keV monochromatic X-rays, respectively, we analyzed the amino acid content of each sample. Within analytical errors, we found no differences in the amino acid abundances or enantiomeric ratios when comparing the control samples (nonexposed Murchison) and the irradiated samples. We show with calculations that any sample heating due to x-ray exposure is negligible. We conclude that a monochromatic synchrotron X-ray lCT experiment at beamline 13-BM-D of the Advanced Photon Source, which imparts 1 kGy doses, has no detectable effect on the amino acid content of a carbonaceous chondrite. These results are important for the initial reconnaissance of returned samples from the OSIRIS-REx and Hayabusa 2 asteroid sample return missions.

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“…15 The fusion enthalpies of PCBs at the melting point (∆ fus H m (T fus )), presented in Table 1, have been reported in the literature. [15][16][17][18] Isomers 116 (2,3,4,5,6-pentachlorobiphenyl) and 136 (2,2′,3,3′,6,6′-hexachlorobiphenyl) were selected as the test set since these compounds are representative of the pentachlorobiphenyl and hexachlorobiphenyl homologues.…”

Section: Methodsmentioning

confidence: 99%

Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation

Puri

Chickos

Welsh

2002

J. Chem. Inf. Comput. Sci.

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Comparative Molecular Field Analysis (CoMFA) has been used to develop three-dimensional quantitative structure-property relationship (3D-QSPR) models for the fusion enthalpy at the melting point (∆ fus H m (T fus )) of a representative set of polychlorinated biphenyls (PCBs). Various alignment schemes, such as inertial, as is, atom fit, and field fit, were used in this study to evaluate the predictive capabilities of the models. The CoMFA models have also been derived using partial atomic charges calculated from the electrostatic potential (ESP) and Gasteiger-Marsili (GM) methods. The combination of atom fit alignment and GM charges yielded the greatest self-consistency (r 2 ) 0.955) and internal predictive ability (r cv 2 ) 0.783). This CoMFA model was used to predict ∆ fus H m (T fus ) of the entire set of 209 PCB congeners, including 193 PCB congeners for which experimental values are unavailable. The CoMFA-predicted values, combined with previous estimations of vaporization and sublimation enthalpies, were used to construct a thermodynamic cycle that validated the internal self-consistency of the predictions for these three thermodynamic properties. The CoMFApredicted values of fusion enthalpy were also used to calculate aqueous solubilities of PCBs using Mobile Order and Disorder Theory. The agreement between calculated and experimental values of solubility at 298.15 K, characterized by a standard deviation of ( 0.41 log units, demonstrates the utility of CoMFApredicted values of fusion enthalpies to calculate aqueous solubilities of PCBs.

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Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III

Cited by 352 publications

References 0 publications

Thermodynamics of Multicomponent PAH Mixtures and Development of Tarlike Behavior

Thermodynamics of Multicomponent PAH Mixtures and Development of Tarlike Behavior

Effect of a synchrotron X‐ray microtomography imaging experiment on the amino acid content of a CM chondrite

Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation

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