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 |
|