Estimation of the Thermodynamic Properties of C-H-N-O-S-Halogen Compounds at 298.15 K

Abstract

An estimation method, which was developed by S. W. Benson and coworkers for calculating the thermodynamic properties of organic compounds in the gas phase, has been extended to the liquid and solid phases for organic compounds at 298.15 K and 101,325 Pa. As with a previous paper dealing with hydrocarbon compounds, comparisons of estimated enthalpies of formation, heat capacities, and entropies with literature values show that extension of the Benson’s group additivity approach to the condensed phase is easy to apply and gives satisfactory agreement. Corresponding values for the entropy of formation, Gibbs energy of formation and natural logarithm of the equilibrium constant for the formation reaction are also calculated provided necessary auxiliary data are available. This work covers 1512 compounds containing the elements: carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens in the gas, liquid, and solid phases. About 1000 references are provided for the literature values which are cited. §

Structure-reactivity relationship in pyrolysis of plastics: A comparison with natural polymers

“…The bond dissociation equations were defined for each case (see Table S3): end-chain scission and random scission for plastics, and cleavage of weak bonds in coal or pine [29,30]. The enthalpies of formation were calculated using Benson's method [31][32][33] and databases provided by Domalsky et al [34], Poutsma [35] and Zakarian [36].…”

Cyclobutadiene: The Antiaromatic Paradigm?

“…If one uses the latest version of Benson-type group increments, [18] this energy difference amounts to 87 kJ mol À1 in benzene. I believe that this procedure and the resulting Dewar resonance energy represent the best and most transparent way to assess the aromatic resonance stabilization in benzoid hydrocarbons.…”

“…If one compares the recently determined heat of formation of CBD (429 AE 16 kJ mol À1 ) [3] with that obtained by adding four polyenic C d -(H)(C d ) group increments (113 kJ mol À1 ), [18] one is left with a whopping destabilization energy of 316 AE 16 kJ mol À1 . One then faces the problem of how to figure out which part of this energy results from some form of strain, and which results from antiaromatic destabilization.…”

Thermodynamics of the Phase Equilibriums of Some Organic Compounds

“…Literature data on the vapor pressures and the enthalpies of vaporization for n-alkanes C 5 -C 20 were reviewed and critically analyzed in the reference (Ruzicka & Majer, 1994). Thermodynamic properties of many classes of organic compounds were considered in monograph (Domalski & Hearing, 1993;Poling et al, 2001) that favoured the development of the Benson's calculation method. This chapter deals with reviewing and summarizing the data on the phase equilibriums carried out for some functional organic compounds by the low temperature adiabatic calorimetry, comparative ebulliometry, and vaporization calorimetry in the Luginin's Laboratory of Thermochemistry [LLT] of the Moscow State University [MSU] and other research centres.…”