Thermodynamic properties of methylquinolines: Experimental results for 2,6-dimethylquinoline and mutual validation between experiments and computational methods for methylquinolines

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

doi:10.1016/j.jct.2006.10.012

Cited by 30 publications

(14 citation statements)

References 37 publications

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“…Yaws (1996). The melting properties of C 11 H 11 N have been taken in Chirico et al (2007). Table 9: Critical properties of Titanian materials (Lide, 2010 …”

Section: C2 Titan's Solids Molar Volumesmentioning

confidence: 99%

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Dissolution on Titan and on Earth: Toward the age of Titan's karstic landscapes

et al. 2015

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Titan's polar surface is dotted with hundreds of lacustrine depressions. Based on the hypothesis that they are karstic in origin, we aim at determining the efficiency of surface dissolution as a landshaping process on Titan, in a comparative planetology perspective with the Earth as reference. Our approach is based on the calculation of solutional denudation rates and allow inference of formation timescales for topographic depressions developed by chemical erosion on both planetary bodies. The model depends on the solubility of solids in liquids, the density of solids and liquids, and the average annual net rainfall rates. We compute and compare the denudation rates of pure solid organics in liquid hydrocarbons and of minerals in liquid water over Titan and Earth timescales. We then investigate the denudation rates of a superficial organic layer in liquid methane over one Titan year. At this timescale, such a layer on Titan would behave like salts or carbonates on Earth depending on its composition, which means that dissolution processes would likely occur, but would be 30 times slower on Titan compared to the Earth due to the seasonality of precipitation. Assuming an average depth of 100 m for Titan's lacustrine depressions, these could have developed in a few tens of millions of years at polar latitudes higher than 70 • N and S, and a few hundreds of million years at lower polar latitudes. The ages determined are consistent with the youth of the surface (< 1 Gyr) and the repartition of dissolution-related landforms on Titan.

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“…Yaws (1996). The melting properties of C 11 H 11 N have been taken in Chirico et al (2007). Table 9: Critical properties of Titanian materials (Lide, 2010 …”

Section: C2 Titan's Solids Molar Volumesmentioning

confidence: 99%

“…Data gathered from Lide (2010) andYaws (1996). The melting properties of C 11 H 11 N have been taken inChirico et al (2007).…”

mentioning

confidence: 99%

Dissolution on Titan and on Earth: Toward the age of Titan's karstic landscapes

et al. 2015

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“…Average absolute percentage deviation, σ r (eq ), of calculated S g0 from the reference values. ,,− (a) B3LYP/6-31G(d) level of theory, all 33 compounds listed in Table S2 in the SI; (b) B3LYP/6-31G(d) level of theory, subset of 23 molecules for which a pair of SF for sp 2 structures could be applied (denoted as “sp 2 ” in Table S2); (c) B3LYP/6-311+G(d,p) level of theory, all 33 compounds listed in Table S2 in the SI; (d) B3LYP/6-311+G(d,p) level of theory, subset of 23 molecules for which a pair of SF for sp 2 structures could be applied (denoted as “sp 2 ” in Table S2). …”

Section: Resultsmentioning

confidence: 99%

“…The overall agreement of experimental data − with the values from the TRC database was within 1 %, in most cases within 0.5 %. The reference third-law entropies, derived from experimental data on heat capacities of condensed phases, vapor pressure measurements, and a description or estimate of state behavior of fluid, were culled from various literature sources. ,,− …”

Section: Data Set Selectionmentioning

confidence: 99%

Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

2013

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The uncertainty of thermophysical data is indispensable information when reporting both experimental and calculated values. In this paper, we present an evaluation of the uncertainty of the ideal-gas entropy and heat capacity calculations by density functional theory (DFT) for molecules containing symmetrical internal rotors. The rigid-rotor harmonic oscillator (RRHO) and one-dimensional hindered rotor (1-DHR) models are compared as well as the effect of the scale factors employed. The calculations of the standard ideal-gas entropy (S g0) are performed for a selected set of 33 molecules for which reliable reference data were found in the literature. The RRHO model provides S g0 with the absolute average percentage deviations (σr) about 2 % from the reference data. Scaling the frequencies does not lead to any improvement when using the RRHO model. A significant improvement is achieved when the 1-DHR model and scale factors for low and high frequencies are applied simultaneously (σr less than 0.3 %). The ideal-gas heat capacity (C p g0) calculations were tested on a set of 72 molecules. The RRHO model yields C p g0 values with σr up to 3 % at 300 K and 1 % at 1000 K while using the 1-DHR model coupled with a pair of scale factors lowers σr to less than 1.5 % and 0.5 % at 300 K and 1000 K, respectively.

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“…Entropies for the ideal-gas state of a molecule can be calculated statistically with very small uncertainties ( u < 0.001 × S °), particularly for small, rigid molecules, such as benzene, pyridine, quinoline, and their methyl-substituted derivatives (see ref and refs therein). For the majority of molecules that are gases at room temperature and pressure, statistical calculation of the standard entropies is also the most reliable method.…”

Section: Standard Entropies For Reaction Property Calculationsmentioning

confidence: 99%

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 4. Chemical Reactions

Diky

Chirico

Kazakov

et al. 2009

J. Chem. Inf. Model.

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ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.

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Thermodynamic properties of methylquinolines: Experimental results for 2,6-dimethylquinoline and mutual validation between experiments and computational methods for methylquinolines

Cited by 30 publications

References 37 publications

Dissolution on Titan and on Earth: Toward the age of Titan's karstic landscapes

Dissolution on Titan and on Earth: Toward the age of Titan's karstic landscapes

Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 4. Chemical Reactions

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