2007
DOI: 10.1021/jp066312r
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Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

Abstract: The purpose of this study has been to determine how well a consistent ab initio thermostatistical method reproduces experimental values of heat capacity and entropy. The method has been applied to calculation of heat capacity and entropy of a representative set of hydrocarbons that includes compounds consisting of multiple conformers. All Cp and S values are for the gaseous state at 1 atm; units are cal K-1 mol-1. A detailed sensitivity (error) analysis has been performed to determine the root mean square (rms… Show more

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Cited by 18 publications
(29 citation statements)
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“…The thermodynamic properties of ethane have been studied extensively 4,11,[13][14][15][16][17][18][19][20][21][22] as shown in Tables I and II Tables III and IV contain literature values for the heat of formation and molar entropy of the ethyl radical. As with most of the species included in this study there are more values available for the heat of formation (Table III) compared to the molar entropy (Table IV).…”
Section: Literature Review Of Thermodynamic Properties Of C1−c4 Smentioning
confidence: 99%
“…The thermodynamic properties of ethane have been studied extensively 4,11,[13][14][15][16][17][18][19][20][21][22] as shown in Tables I and II Tables III and IV contain literature values for the heat of formation and molar entropy of the ethyl radical. As with most of the species included in this study there are more values available for the heat of formation (Table III) compared to the molar entropy (Table IV).…”
Section: Literature Review Of Thermodynamic Properties Of C1−c4 Smentioning
confidence: 99%
“…It must be noted that the mixtures‐of‐conformers approach, which provides results with reasonable accuracy for organic molecules, requires the identification of all the distinctive conformers including enantiomeric conformers of the same energy using either a direct counting method or automatic conformational search algorithms. However, for large molecular systems, the exhaustive search of all the relevant conformers is not feasible and the mixtures‐of‐conformers strategy needs to be redesigned.…”
Section: Marginal Entropiesmentioning
confidence: 99%
“…Following this approach, we have computed accurate absolute entropies for small molecules in the gas phase (ideal conditions) at room temperature. [ ]…”
Section: Introductionmentioning
confidence: 99%
“…[ ] Nevertheless we note again that, in this work, we focus on the evaluation of the S conform term for single molecules and that more elaborate arguments about the strengths and weaknesses of the (trueS¯vib +Sconform ) entropy partitioning, as well as other computational aspects about the computation (trueS¯vib ), can be found in the cited references. [ ]…”
Section: Introductionmentioning
confidence: 99%
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