Thermo physical, spectroscopic and computational investigation of binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (allyl alcohol, ethanoic acid, propanoic acid, and butanoic acid).
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| Title: | Thermo physical, spectroscopic and computational investigation of binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (allyl alcohol, ethanoic acid, propanoic acid, and butanoic acid). |
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| Authors: | Narasimha Rao, K.1 (AUTHOR), Paul Douglas, S.1 (AUTHOR) pauldouglas12@gmail.com, Ramanjaneyulu, E.2,3 (AUTHOR), Ravikumar, S.4 (AUTHOR), Karthik, R.4 (AUTHOR) |
| Source: | Physics & Chemistry of Liquids. May2025, Vol. 63 Issue 3, p305-324. 20p. |
| Subjects: | Acetic acid, Propionic acid, Liquid mixtures, Binary mixtures, Density functional theory |
| Abstract: | The intermolecular interactions between allyl alcohol + short carboxylic acids (ethanoic acid, propanoic acid, and butanoic acid) binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Thermo-physical properties of allyl alcohol and short carboxylic acids binary mixtures are studied at ambient atmospheric pressure over the entire composition range and at T= (303.15 K − 313.15 K). In the present study, the calculated excess/deviation properties are discussed in terms of molecular interactions of binary mixtures. The existence of the hydrogen bonding in the binary mixtures of allyl alcohol + short carboxylic acids were further confirmed by high level theoretical calculation, namely, the density functional theory (DFT-B3LYP) of 6–311++G (d,p) basis set was used to study the geometries, bond characteristics, interaction energies and of the hydrogen bonded complexes in gas phase were investigated via quantum chemical calculations [ABSTRACT FROM AUTHOR] |
| Copyright of Physics & Chemistry of Liquids is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 184922260 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Thermo physical, spectroscopic and computational investigation of binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (allyl alcohol, ethanoic acid, propanoic acid, and butanoic acid). – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Narasimha+Rao%2C+K%2E%22">Narasimha Rao, K.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Paul+Douglas%2C+S%2E%22">Paul Douglas, S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> pauldouglas12@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Ramanjaneyulu%2C+E%2E%22">Ramanjaneyulu, E.</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ravikumar%2C+S%2E%22">Ravikumar, S.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Karthik%2C+R%2E%22">Karthik, R.</searchLink><relatesTo>4</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Physics+%26+Chemistry+of+Liquids%22">Physics & Chemistry of Liquids</searchLink>. May2025, Vol. 63 Issue 3, p305-324. 20p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Acetic+acid%22">Acetic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Propionic+acid%22">Propionic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Liquid+mixtures%22">Liquid mixtures</searchLink><br /><searchLink fieldCode="DE" term="%22Binary+mixtures%22">Binary mixtures</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The intermolecular interactions between allyl alcohol + short carboxylic acids (ethanoic acid, propanoic acid, and butanoic acid) binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Thermo-physical properties of allyl alcohol and short carboxylic acids binary mixtures are studied at ambient atmospheric pressure over the entire composition range and at T= (303.15 K − 313.15 K). In the present study, the calculated excess/deviation properties are discussed in terms of molecular interactions of binary mixtures. The existence of the hydrogen bonding in the binary mixtures of allyl alcohol + short carboxylic acids were further confirmed by high level theoretical calculation, namely, the density functional theory (DFT-B3LYP) of 6–311++G (d,p) basis set was used to study the geometries, bond characteristics, interaction energies and of the hydrogen bonded complexes in gas phase were investigated via quantum chemical calculations [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Physics & Chemistry of Liquids is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/00319104.2024.2405940 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 20 StartPage: 305 Subjects: – SubjectFull: Acetic acid Type: general – SubjectFull: Propionic acid Type: general – SubjectFull: Liquid mixtures Type: general – SubjectFull: Binary mixtures Type: general – SubjectFull: Density functional theory Type: general Titles: – TitleFull: Thermo physical, spectroscopic and computational investigation of binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (allyl alcohol, ethanoic acid, propanoic acid, and butanoic acid). Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Narasimha Rao, K. – PersonEntity: Name: NameFull: Paul Douglas, S. – PersonEntity: Name: NameFull: Ramanjaneyulu, E. – PersonEntity: Name: NameFull: Ravikumar, S. – PersonEntity: Name: NameFull: Karthik, R. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 05 Text: May2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 00319104 Numbering: – Type: volume Value: 63 – Type: issue Value: 3 Titles: – TitleFull: Physics & Chemistry of Liquids Type: main |
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