2022
DOI: 10.3390/data7030033
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A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules

Abstract: The thermodynamic properties of a substance are key to predicting its behavior in physical and chemical systems. Specifically, the enthalpy of formation and entropy of a substance can be used to predict whether reactions involving that substance will proceed spontaneously under conditions of constant temperature and pressure, and if they do, what the heat and work yield of those reactions would be. Prediction of enthalpy and entropy of substances is therefore of value for substances for which those parameters … Show more

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Cited by 4 publications
(7 citation statements)
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“…We also note that the NIST/JANAF tables are not always accurate or even internally consistent. For example, we found inconsistencies between PDF and online versions of the NIST/JANAF tables and between different parameters within those tables for PH 3 …”
Section: Discussionmentioning
confidence: 99%
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“…We also note that the NIST/JANAF tables are not always accurate or even internally consistent. For example, we found inconsistencies between PDF and online versions of the NIST/JANAF tables and between different parameters within those tables for PH 3 …”
Section: Discussionmentioning
confidence: 99%
“…We have also used our semiempirical modeling approach to predict Δ G o (g) for P 4 O 6 and P 4 O 10 (these two molecules are not included in the “All Small Molecules” (ASM) set as they have more than 6 non-H atoms, but the same methods were used as for the ASM thermodynamic calculations). This method is different from and independent of NIST/JANAF and was validated on a much wider data set than is available in NIST/JANAF (see for details). Notably, P 4 O 6 was not in the training set for model development.…”
Section: Sources Of Data On P4o6 Thermodynamicsmentioning
confidence: 99%
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