Vapor Pressures and Thermophysical Properties of 1-Heptanol, 1-Octanol, 1-Nonanol, and 1-Decanol: Data Reconciliation and PC-SAFT Modeling

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Vapor Pressures and Thermophysical Properties of 1-Heptanol, 1-Octanol, 1-Nonanol, and 1-Decanol: Data Reconciliation and PC-SAFT Modeling

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Vapor Pressures and Thermophysical Properties of 1-Heptanol, 1-Octanol, 1-Nonanol, and 1-Decanol: Data Reconciliation and PC-SAFT Modeling

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-02889S" target="_blank" >GA19-02889S: Stabilita amorfních pevných disperzí: Predikce pomocí stavových rovnic SAFT a jejich experimentální ověření</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Engineering Data

ISSN

0021-9568

e-ISSN

—

Svazek periodika

66

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

805-821

Kód UT WoS článku

000611409200078

EID výsledku v databázi Scopus

2-s2.0-85097872814