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Thermochemistry of substituted benzenes: quantification of ortho-, para-, meta-, and buttress interactions in alkyl-substituted nitrobenzenes

✍ Scribed by Sergey P. Verevkin; Andreas Heintz

Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 163 KB
Volume: 32
Category: Article
ISSN: 0021-9614
DOI: 10.1006/jcht.2000.0589

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✦ Synopsis

The standard ( p o = 0.1 MPa) molar enthalpies of formation f H o m (l, or cr) at T = 298.15 K were determined by means of combustion calorimetry for 2-methylnitrobenzene, 2-ethylnitrobenzene, 2-isopropylnitrobenzene, 2-tert-butylnitrobenzene, 2,6-dimethylnitrobenzene, 2,6-di-isopropyl-nitrobenzene, and 2,4,6-tri-tert-butylnitrobenzene. The molar enthalpies of sublimation (or vaporization) of these compounds were obtained from the temperature dependence of the vapor pressure measured in a flow system. The resulting values of f H o m (g) were obtained at T = 298.15 K and used to derive strain enthalpies of alkylnitrobenzenes. The intramolecular interactions of the substituents were discussed in terms of deviations of f H o m (g) from group additivity rules. These values provide a further improvement on the group-contribution methodology for the estimation of the thermodynamic properties of organic compounds.

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