КФУ. Карточка публикации. Chemical Databases as a Promising Tool for Obtaining the Vaporization Characteristics of Organic Compounds

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

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2025

Язык

английский

Авторы, сотрудники КФУ

Болматенков Дмитрий Николаевич, автор

Низамов Ильяс Ильнарович, автор

Соломонов Борис Николаевич, автор

Ягофаров Михаил Искандерович, автор

Библиографическое описание на языке оригинала

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.

Аннотация

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.

Ключевые слова

Ароматические соединения, базы данных по биологии, физические и химические свойства, продукты реакции, термодинамические свойства

Название журнала

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

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https://repository.kpfu.ru/?p_id=320554

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Болматенков Дмитрий Николаевич	ru_RU
dc.contributor.author	Низамов Ильяс Ильнарович	ru_RU
dc.contributor.author	Соломонов Борис Николаевич	ru_RU
dc.contributor.author	Ягофаров Михаил Искандерович	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/?p_id=320554	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	Ароматические соединения	ru_RU
dc.subject	базы данных по биологии	ru_RU
dc.subject	физические и химические свойства	ru_RU
dc.subject	продукты реакции	ru_RU
dc.subject	термодинамические свойства	ru_RU
dc.title	Chemical Databases as a Promising Tool for Obtaining the Vaporization Characteristics of Organic Compounds	ru_RU
dc.type	Статьи в зарубежных журналах и сборниках	ru_RU