Vapor Pressures and Thermophysical Properties of 1-Heptanol, 1-Octanol, 1-Nonanol, and 1-Decanol: Data Reconciliation and PC-SAFT Modeling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F21%3A43922439" target="_blank" >RIV/60461373:22340/21:43922439 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jced.0c00878" target="_blank" >https://doi.org/10.1021/acs.jced.0c00878</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jced.0c00878" target="_blank" >10.1021/acs.jced.0c00878</a>
Alternative languages
Result language
angličtina
Original language name
Vapor Pressures and Thermophysical Properties of 1-Heptanol, 1-Octanol, 1-Nonanol, and 1-Decanol: Data Reconciliation and PC-SAFT Modeling
Original language description
Vapor pressures for liquid 1-heptanol (CAS RN: 111-70-6), 1-octanol (CAS RN: 111-87-5), 1-nonanol (CAS RN: 143-08-8), and 1-decanol (CAS RN: 112-30-1) were measured by a static method near ambient temperatures over an operating pressure range from 0.5 to 1270 Pa, thus complementing literature vapor pressure data obtained by ebulliometry at higher temperatures. Liquid heat capacities of 1-octanol, 1-nonanol, and 1-decanol were determined by Tian-Calvet calorimetry. Ideal-gas thermodynamic properties of 1-alkanols up to 1-heptanol were obtained by a combination of quantum chemistry and statistical mechanics and validated against available experimental data. Ideal-gas heat capacities and entropies for longer homologues were obtained by deriving a methylene increment due to having a too complex conformational shape for analogical treatment. The thermodynamic consistency of available data was validated by simultaneous correlation of selected vapor pressures, literature enthalpies of vaporization, and heat capacity differences between the ideal gaseous and the liquid phase. The results are represented by the Cox equation and compared with available literature data. Moreover, the results were used to examine the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state for its performance in describing vapor pressures, enthalpies of vaporization, residual liquid heat capacities, and liquid densities of neat 1-alkanols from 1-hexanol to 1-decanol. A new PC-SAFT parameter set for each of them was also regressed that improves the PC-SAFT performance for the studied properties in comparison to existing parameters published in the literature.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-02889S" target="_blank" >GA19-02889S: Stability of amorphous solid dispersions: Predictions by SAFT equations of state and their experimental verification</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Engineering Data
ISSN
0021-9568
e-ISSN
—
Volume of the periodical
66
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
17
Pages from-to
805-821
UT code for WoS article
000611409200078
EID of the result in the Scopus database
2-s2.0-85097872814