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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
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[Mixture] Use Corrected Acid Hvap Measurements #40

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR aims to correct the literature sourced Hvap values for the series of acids. The current values correspond to the enthalpy difference between a saturated vapour and the liquid, rather than an infinitely dilute gas and the liquid (i.e the standard state) [1]:

IUPAC_quote

Here we change the data to be the corrected values at the standard state, sourced from Table 2. of 10.3891/acta.chem.scand.24-2612 [2]

References

[1] Majer V, Svoboda V, editors. Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation. Blackwell Scientific Publications; Oxford: 1985. pp. 1–304.

[2] Konicek J, Wadso I. Enthalpies of Vaporization of Organic Compounds .7. Some Carboxylic Acids. Acta Chem. Scand. 1970;24:2612–2626.

Status

ocmadin commented 4 years ago

This PR also removes isovaleric acid from the planned benchmark set, since a corrected value of Hvap was not provided.