Reconciled thermophysical data for anthracene

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F19%3A43916830" target="_blank" >RIV/60461373:22340/19:43916830 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.jct.2018.08.034" target="_blank" >https://doi.org/10.1016/j.jct.2018.08.034</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jct.2018.08.034" target="_blank" >10.1016/j.jct.2018.08.034</a>

Result language

angličtina

Original language name

Reconciled thermophysical data for anthracene

Original language description

Anthracene (CAS RN: 120-12-7) is recommended as a primary standard for sublimation enthalpy measurements and it is also frequently used for testing apparatus for vapour pressure measurements. Two recent recommendations by ICTAC for sublimation enthalpy at 298.15 K obtained by extrapolation can be found in the literature. However, no recommended vapour pressure equation and sublimation enthalpy as a function of temperature were reported. The following steps were performed to develop recommended sublimation pressure and enthalpy data for anthracene in the temperature range in which the calibrations are typically performed: (i) analysis and reconciliation of the literature values on vapour pressures and examination of their thermodynamic consistency with related thermal properties; (ii) new extensive vapour pressure measurements in the temperature range (343–373) K; (iii) calculation of ideal-gas thermodynamic properties combining statistical thermodynamics and quantum chemistry methods, and (iv) multi-property correlation of selected vapour pressure and thermal data. The quality and range of available data needed for the multi-property correlation allowed to establish the recommended sublimation pressure equation in the temperature range (200–373) K while at higher temperatures and for the liquid phase only tentative data are provided. Recommended values at 298.15 K are (0.91 ± 0.09) mPa for sublimation pressure and (101.01 ± 0.52) kJ·mol−1 for sublimation enthalpy; the recommended enthalpy of sublimation at 0 K is (104.4 ± 0.9) kJ mol−1. Based on the recommended sublimation pressures, super cooled liquid vapour pressures required for environmental modeling were also calculated.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA17-03875S" target="_blank" >GA17-03875S: Theoretical and experimental study of thermodynamic properties and phase behavior of molecular crystals</a><br>

Continuities

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

Publication year

2019

Confidentiality

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

Name of the periodical

Journal of Chemical Thermodynamics

ISSN

0021-9614

e-ISSN

—

Volume of the periodical

129

Issue of the periodical within the volume

February 2019

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

61-72

UT code for WoS article

000447790400010

EID of the result in the Scopus database

2-s2.0-85053749532