KFU. Card publication. Chemical Databases as a Promising Tool for Obtaining the Vaporization Characteristics of Organic Compounds

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FEDERAL UNIVERSITY

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CHEMICAL DATABASES AS A PROMISING TOOL FOR OBTAINING THE VAPORIZATION CHARACTERISTICS OF ORGANIC COMPOUNDS

Form of presentation

Articles in international journals and collections

Year of publication

2025

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Authors, employees of KFU

Bolmatenkov Dmitriy Nikolaevich, author

Nizamov Ilyas Ilnarovich, author

Solomonov Boris Nikolaevich, author

Yagofarov Mikhail Iskanderovich, author

Bibliographic description in the original language

Bolmatenkov D.N. Chemical Databases as a Promising Tool for Obtaining the Vaporization Characteristics of Organic Compounds / D.N. Bolmatenkov, I.I. Nizamov, B.N. Solomonov, M.I. Yagofarov // Journal of Chemical & Engineering Data. – 2025. – Vol 70. – Is. 11. – P.4351-4361.

Annotation

Chemical databases, such as Reaxys and SciFinder, contain extensive physicochemical data on organic compounds, including normal and reduced pressure boiling points. Recently, we proposed an approach for extracting the vaporization enthalpies and vapor pressures from these data. Although the raw values from the databases are typically obtained by relatively simple, nonspecialized equipment, the errors in the vaporization enthalpies and vapor pressures derived according to this procedure were estimated at the level of 2 kJ mol–1 and 20%, respectively. In this work, we discuss how this approach can complement classical experimental methods for determination of the vaporization characteristics. We used it to obtain saturated vapor pressures and vaporization enthalpies of 34 poorly studied aromatic compounds between 298 K and their normal boiling point. We focused on substances whose vaporization characteristics were not reported before, were available at a single temperature, or deviated significantly from expected values. Where possible, a comparison with the existing literature data and estimation methods was performed.

Keywords

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The name of the journal

JOURNAL OF CHEMICAL AND ENGINEERING DATA

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-105021985535&doi=10.1021%2Facs.jced.5c00506&partnerID=40&md5=a85c18089afd5273c3442b0e030c571f

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=320554&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Bolmatenkov Dmitriy Nikolaevich	ru_RU
dc.contributor.author	Nizamov Ilyas Ilnarovich	ru_RU
dc.contributor.author	Solomonov Boris Nikolaevich	ru_RU
dc.contributor.author	Yagofarov Mikhail Iskanderovich	ru_RU
dc.date.accessioned	2025-01-01T00:00:00Z	ru_RU
dc.date.available	2025-01-01T00:00:00Z	ru_RU
dc.date.issued	2025	ru_RU
dc.identifier.citation	Bolmatenkov D.N. Chemical Databases as a Promising Tool for Obtaining the Vaporization Characteristics of Organic Compounds / D.N. Bolmatenkov, I.I. Nizamov, B.N. Solomonov, M.I. Yagofarov // Journal of Chemical & Engineering Data. – 2025. – Vol 70. – Is. 11. – P.4351-4361.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=320554&p_lang=2	ru_RU
dc.description.abstract	JOURNAL OF CHEMICAL AND ENGINEERING DATA	ru_RU
dc.description.abstract	Chemical databases, such as Reaxys and SciFinder, contain extensive physicochemical data on organic compounds, including normal and reduced pressure boiling points. Recently, we proposed an approach for extracting the vaporization enthalpies and vapor pressures from these data. Although the raw values from the databases are typically obtained by relatively simple, nonspecialized equipment, the errors in the vaporization enthalpies and vapor pressures derived according to this procedure were estimated at the level of 2 kJ mol–1 and 20%, respectively. In this work, we discuss how this approach can complement classical experimental methods for determination of the vaporization characteristics. We used it to obtain saturated vapor pressures and vaporization enthalpies of 34 poorly studied aromatic compounds between 298 K and their normal boiling point. We focused on substances whose vaporization characteristics were not reported before, were available at a single temperature, or deviated significantly from expected values. Where possible, a comparison with the existing literature data and estimation methods was performed.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.title	Chemical Databases as a Promising Tool for Obtaining the Vaporization Characteristics of Organic Compounds	ru_RU
dc.type	Articles in international journals and collections	ru_RU