Thermochemical data 3 organic compounds

J. B. Pedley, J. Rylance. Sussex-N. P. L. Computer Analysed Thermochemical Data Organic and Organometallic Compounds. University of Sussex Brigton, 1977. 

Pedley, J. B. Rylance, J. Computer Analyzed Thermochemical Data. Organic and orqanometallic compounds Academic Press, 1977. 

J. B. Pedley and J. Rylance, Sussex-N.P.L. Computer Analysed Thermochemical Data Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. We note that the successor of this volume, J. B. Pedley, R. D. Naylor and S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed.. Chapman Hall, London, 1986, lacks any data on organometallic/organometalloid species. 

Pedley, J. B. Naylor, R. D. Kirby, S. P, 1986. Thermochemical Data of Organic Compounds, 2nd ed. Chapman and Hall, London. 

References D. D. Wagman, et ah, The NBS Tables of Chemical Thermodynamic Properties, in J. Phys. Chem. Ref. Data, 11 2,1982 M. W. Chase, et ah, JANAF Thermochemical Tables, 3rd ed., American Chemical Society and the American Institute of Physics, 1986 (supplements to JANAF appear in J. Phys. Chem. Ref. Data) Thermodynamic Research Center, TRC Thermodynamic Tables, Texas A M University, College Station, Texas I. Barin and O. Knacke, Thermochemical Properties of Inorganic Substances, Springer-Verlag, Berlin, 1973 J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed.. Chapman and Hall, London, 1986 V. Majer and V. Svoboda, Enthalpies of Vaporization of Organic Compounds, International Union of Pure and Applied Chemistry, Chemical Data Series No. 32, Blackwell, Oxford, 1985. 

Whether AH for a projected reaction is based on bond-energy data, tabulated thermochemical data, or MO computations, there remain some fundamental problems which prevent reaching a final conclusion about a reaction s feasibility. In the first place, most reactions of interest occur in solution, and the enthalpy, entropy, and fiee energy associated with any reaction depend strongly on the solvent medium. There is only a limited amount of tabulated thermochemical data that are directly suitable for treatment of reactions in organic solvents. Thermodynamic data usually pertain to the pure compound. MO calculations usually refer to the isolated (gas phase) molecule. Estimates of solvation effects must be made in order to apply either experimental or computational data to reactions occurring in solution. 

The heats of formation of most organic compounds are derived from heats of reaction by arithmetic manipulations similar to that shown. Chemists find a table of AH values to be convenient because it replaces many separate tables of AH° values for individual reaction types and permits AH° to be calculated for any reaction, real or imaginary, for which the heats of formation of reactants and products are available. It is more appropriate for our purposes, however, to connect thermochemical data to chemical processes as directly as possible, and therefore we will cite heats of particular reactions, such as heats of combustion and heats of hydrogenation, rather than heats of formation. 

J. B. Pedley, Thermochemical Data and Structures of Organic Compounds, (Thermodynamics Research Center, College Station, TX, 1994). 

Pedley JB, Naylor BD, Kirby SD (1986) Thermochemical data of organic compounds, 2nd edn. Chapman Hill, London... 

Unless otherwise said, our preferred sources for enthalpies of formation of hydrocarbons are Reference 8 by Roth and his coworkers, and J. B. Pedley, R. D. Naylor and S. P. Kirby, Thermochemical Data of Organic Compounds (2nd ed.), Chapman Hall, New York, 1986. In this chapter these two sources will be referred to as Roth and Pedley , respectively, with due apologies to their coworkers. We will likewise also occasionally take enthalpies of fusion from either E. S. Domalski, W. H. Evans and E. D. Hearing, Heat Capacities and Entropies of Organic Compounds in the Condensed Phase , J. Phys. Chem Ref. Data, 13, 1984, Supplement 1, or E. S. Domalski and E. D. Hearing, J. Phys. Chem Ref. Data, 19, 881 (1990), and refer to either work as Domalski . 

NIST Chemistry WebBook (http //webbook.nist.gov/), contains thermochemical data for over 7000 organic and small inorganic compounds, reaction thermochemistry data, MS, IR, UV-Vis spectra, gas chromatography data, and more. 

The choice of a given database as source of auxiliary values may not be straightforward, even for a thermochemist. Consistency is a very important criterion, but factors such as the publication year, the assignment of an uncertainty to each value, and even the scientific reputation of the authors or the origin of the database matter. For instance, it would not be sensible to use the old NBS Circular 500 [22] when the NBS Tables of Chemical Thermodynamic Properties [17], published in 1982, is available. If we need a value for the standard enthalpy of formation of an organic compound, such as ethanol, we will probably prefer Pedley s Thermodynamic Data and Structures of Organic Compounds [15], published in 1994, which reports the error bars. Finally, if we are looking for the standard enthalpy of formation of any particular substance, we should first check whether it is included in CODATA Key Values for Thermodynamics [16] or in the very recent Active Thermochemical Tables [23,24],... 

---