Group additivity values for enthalpies of formation (298 K), entropies (298 K), and molar heat capacities (300 K < T < 1500 K) of gaseous fluorocarbons

Maren K. Van Otterloo, Steven L. Girshick, Jeffrey T. Roberts

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

A group additivity method was developed to estimate standard enthalpies of formation and standard entropies at 298 K of linear radical and closed-shell, gaseous fluorocarbon neutrals containing four or more carbon atoms. The method can also be used to estimate constant pressure molar heat capacities of the same compounds over the temperature range 300 K to 1500 K. Seventeen groups and seven fluorine-fluorine interaction terms were defined from 12 fluorocarbon molecules. Interaction term values from Yamada and Bozzelli [T. Yamada, J.W. Bozzelli, J. Phys. Chem. A 103 (1999) 7373-7379] were utilized. The enthalpy of formation group values were derived from G3MP2 calculations by Bauschlicher and Ricca [C.W. Bauschlicher, A. Ricca, J. Phys. Chem. A 104 (2000) 4581-4585]. Standard entropy and molar heat capacity group values were estimated from ab initio geometry optimization and frequency calculations at the Hartree-Fock level using the 6-31G(d) basis set. Enthalpies of formation for larger fluorocarbons estimated from the group additivity method compare well to enthalpies of formation found in the literature.

Original languageEnglish (US)
Pages (from-to)1418-1422
Number of pages5
JournalJournal of Chemical Thermodynamics
Volume39
Issue number11
DOIs
StatePublished - Nov 2007

Bibliographical note

Funding Information:
This work was partially supported by NSF IGERT Grant DGE-0114372, by a NSF Graduate Research Fellowship, and by the Minnesota Supercomputing Institute.

Keywords

  • Enthalpy of formation
  • Entropy
  • Molar heat capacity
  • Radicals

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