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dc.contributor.author | Emel'Yanenko V. | |
dc.contributor.author | Zaitseva K. | |
dc.contributor.author | Nagrimanov R. | |
dc.contributor.author | Solomonov B. | |
dc.contributor.author | Verevkin S. | |
dc.date.accessioned | 2018-09-19T21:04:11Z | |
dc.date.available | 2018-09-19T21:04:11Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.uri | https://dspace.kpfu.ru/xmlui/handle/net/143550 | |
dc.description.abstract | © 2016 American Chemical Society.The enthalpies of formation of 2-, 3-, and 4-CH3-benzamide, as well as for 2-CH3O-benzamide, were measured by using combustion calorimetry. Vapor pressures of the isomeric CH3- and CH3O-benzamides were measured by using the transpiration method. The enthalpies of sublimation/vaporization of these compounds at 298 K were obtained from temperature dependencies of vapor pressures. The enthalpies of solution of the isomeric CH3- and CH3O-benzamides were measured with solution calorimetry. The enthalpies of sublimation of m- and p-substituted benzamides were independently derived with help of a solution calorimetry-based procedure. The enthalpies of fusion of the CH3-benzamides were derived from differential scanning calorimetry measurements. Thermochemical data on CH3- and CH3O-benzamides were collected, evaluated, and tested for internal consistency. A simple incremental procedure was suggested for a quick appraisal of vaporization enthalpies of substituted benzamides. The high-level G4 quantum-chemical method was used for mutual validation of the experimental and theoretical gas-phase enthalpies of formation. A remarkable ability of the G4-based atomization procedure to calculate reliable enthalpies of formation was established for the set of aliphatic and aromatic amides. An outlook for the proper validation of the G4-AT procedure was discussed. | |
dc.relation.ispartofseries | Journal of Physical Chemistry A | |
dc.title | Benchmark Thermodynamic Properties of Methyl- and Methoxybenzamides: Comprehensive Experimental and Theoretical Study | |
dc.type | Article | |
dc.relation.ispartofseries-issue | 42 | |
dc.relation.ispartofseries-volume | 120 | |
dc.collection | Публикации сотрудников КФУ | |
dc.relation.startpage | 8419 | |
dc.source.id | SCOPUS10895639-2016-120-42-SID84993996156 |