Thermochemistry Work Group
Dr M. Victoria Roux Inst. de Quimica Fisica "Rocasolano" C/ Serrano 119 28006 Madrid, Spain Fax: INT-34-91-564-2431 Tel (W): INT-34-91-561-9400
List of members:
María Victoria Roux Instituto de Química Física “Rocasolano”, CSIC. Serrano 119, 28006-Madrid, Spain** James S. Chickos Department of Chemistry & Biochemistry University of Missouri - St. Louis One University Boulevard, St. Louis, Missouri 63121-4499, USA Yatsuhisa Nagano Research Center for Molecular Thermodynamics Graduate School of Science Osaka University, Toyonaka 560-0043, Japan. Manuel Temprado Instituto de Química Física “Rocasolano”, CSIC. Serrano 119, 28006-Madrid, Spain
The working group has finished a critical evaluation of the experimental thermochemical properties of benzene, toluene and 63 polycyclic aromatic hydrocarbons, PAHs, published during the period of 1878 to 2008 (over 350 references). Available experimental data for the enthalpies of combustion used to calculate enthalpies of formation in the condensed state, combined with sublimation, vaporization and fusion enthalpies are critically evaluated. Whenever possible, recommended values for these thermochemical properties and for the enthalpies of formation in the gas state at T = 298.15 K are provided.
The publication “Critically evaluated thermochemical properties of polycyclic aromatic hydrocarbons” that has been published in the Journal of Physical Chemical Reference Data, Vol 37, Nº 4, 1855-1996, 2008 is the result of the work performed during the period 2000 - 2008. The publication contains evaluated values for the enthalpies of combustion, formation, both in the condensed and gas phases, fusion, vaporization and sublimation enthalpies of neutral polycyclic aromatic hydrocarbons. The first molecule analyzed is the parent compound benzene, the quintessential and archetypal parent molecule exhibiting the property of aromaticity in all of its many structural and chemical manifestations. The target compounds examined are the neutral polycyclic aromatic carbocycles containing linked polyphenyls, cata-condensed PAHs wherein each fused carbon atom is common to no more than two rings, peri-condensed PAHs that have carbon atoms common to three benzenoid rings, and PAHs with fused five-membered rings, from C6H6 (benzene) to C42H28 (5,6,11,12-tetraphenyltetracene). A few alkyl substituted or linked aromatic molecules such as toluene, diphenylmethane, triphenylmethane and tetraphenylmethane are also included. Although this work focused on the original literature, other compilations of thermochemical data have also been consulted.
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