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Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons

Published

Author(s)

Thomas C. Allison, Donald R. Burgess Jr.

Abstract

Polycyclic aromatic hydrocarbons (PAHs) are molecules that exist on earth due to natural and man-made causes. They are a significant health concern as many PAH compounds are known to be carcinogenic. PAHs are generally thermodynamically stable and hydrophbic and thus have a tendency to accumulate in the environment and are difficult to remove. An understanding of various chemical properties of PAHs is an important part of gauging their impact on human health. The motivation for this special publication comes from the present authors’ interest in the chemistry of PAHs and the seminal work of Sander and Wise, previously published as NIST Special Publication 922: Polycyclic Aromatic Hydrocarbon Structure Index (SP922). The present authors have recently completed a study of several quantum chemistry methods for producing high-quality enthalpies of formation at 298 K for a large number of PAH compounds and substituted PAH compounds. The thermodynamic tables presented herein are an expansion of the present authors’ work on predicting enthalpies of formation of PAHs at 298 K.
Citation
Special Publication (NIST SP) - 1186
Report Number
1186

Keywords

PAH, polycyclic aromatic hydrocarbons, thermochemistry

Citation

Allison, T. and Burgess, D. (2015), Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons, Special Publication (NIST SP), National Institute of Standards and Technology, Gaithersburg, MD, [online], https://doi.org/10.6028/NIST.SP.1186 (Accessed September 27, 2021)
Created December 16, 2015, Updated November 10, 2018