Webbing a network of reliable thermochemistry around lignin building blocks: tri-methoxy-benzenes

Verevkin, Sergey P.; Туровцев, В. В.; Андреева, И. В.; Orlov, Yurij D.; Pimerzin, Aleksey A.

doi:10.1039/d1ra00690h

Cited by 20 publications

(17 citation statements)

References 36 publications

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“…This article is a continuation of a series of related previous works on "weaving a network of reliable thermochemistry around lignin building blocks [7,8]" and also continues our earlier systematic studies [9][10][11][12] to investigate model compounds relevant to valorisation of biomass. In this paper, we collected and evaluated available in the literature results on vapour pressures, phase transitions, and enthalpies of formation of three basic lignin building blocks: phenol, benzaldehyde, and anisole.…”

Section: Introductionmentioning

confidence: 73%

Weaving a web of reliable thermochemistry around lignin building blocks: phenol, benzaldehyde, and anisole

Verevkin

2021

J Therm Anal Calorim

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Substituted benzenes such as phenol, benzaldehyde, and anisole are the simplest fragments from the lignin separation feedstocks. We have collected available primary experimental results on vapour pressures, enthalpies of phase transition, and enthalpies of combustion of phenol, benzaldehyde, and anisole. The resulting data on the gas-phase standard molar enthalpies of formation were validated using the quantum chemical method G4. The consistent sets of evaluated thermodynamic data are essential for calculating the energy balances of lignin conversion in the value-added chemicals and materials. Graphic abstract

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Section: Introductionmentioning

confidence: 73%

Weaving a web of reliable thermochemistry around lignin building blocks: phenol, benzaldehyde, and anisole

Verevkin

2021

J Therm Anal Calorim

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“…Using the same method for ionic liquids composed of large organic cations and large organic/inorganic anions is impractical, due to too many “bricks” and a very limited amount of available experimental enthalpies of vaporization. To overcome these limitations, we developed a general approach to estimate the vaporization enthalpies based on a so-called “centerpiece” molecule [ 40 , 41 ]. This approach is closely related to the broadly used group additivity (GA) methods [ 39 , 42 ].…”

Section: Resultsmentioning

confidence: 99%

Aprotic Ionic Liquids: A Framework for Predicting Vaporization Thermodynamics

2022

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Ionic liquids (ILs) are recognized as an environmentally friendly alternative to replacing volatile molecular solvents. Knowledge of vaporization thermodynamics is crucial for practical applications. The vaporization thermodynamics of five ionic liquids containing a pyridinium cation and the [NTf2] anion were studied using a quartz crystal microbalance. Vapor pressure-temperature dependences were used to derive the enthalpies of vaporization of these ionic liquids. Vaporization enthalpies of the pyridinium-based ionic liquids available in the literature were collected and uniformly adjusted to the reference temperature T = 298.15 K. The consistent sets of evaluated vaporization enthalpies were used to develop the “centerpiece”-based group-additivity method for predicting enthalpies of vaporization of ionic compounds. The general transferability of the contributions to the enthalpy of vaporization from the molecular liquids to the ionic liquids was established. A small, but not negligible correction term was supposed to reconcile the estimated results with the experiment. The corrected “centerpiece” approach was recommended to predict the vaporization enthalpies of ILs.

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“…Nonetheless, we are systematically testing the "centerpiece" approach with different types of organic and metal-organic compounds. The reliable results have been already obtained for aldehydes and esters [27], for substituted benzenes [6,7], and for tris(beta-diketonato)iron complexes [28] In summary, the compilation of experimental results evaluated in Table 2 made it possible to validate three…”

Section: Prediction Of Vaporization Enthalpies Of Amino-alcohols With the "Centerpiece" Approachmentioning

confidence: 80%

“…In our most recent work [6,7], we develop a "centerpiece" approach that is closely related to the conventional group-contribution methods [3,4]. In the latter methods, the molecule of interest is collected completely from welldefined group contributions.…”

Section: Introductionmentioning

confidence: 99%

Prediction of thermodynamic properties: centerpiece approach—how do we avoid confusion and get reliable results?

Verevkin

Андреева

Zherikova

et al. 2021

J Therm Anal Calorim

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The absolute vapor pressures of three amino-alcohols were measured using the transpiration method. The consistent set of standard molar enthalpies of vaporization for eighteen amino-alcohols was evaluated using empirical and structure–property correlations. The averaged values of vaporization enthalpies were recommended as reliable benchmark properties for the heat management of CO2 capture technologies. Centerpiece approach based on the group-additivity principles was developed toward amino-alcohols. Graphic abstract

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Webbing a network of reliable thermochemistry around lignin building blocks: tri-methoxy-benzenes

Abstract: Methoxy-substituted benzenes are the simplest fragments from the lignin separation feedstock.

Cited by 20 publications

References 36 publications

Weaving a web of reliable thermochemistry around lignin building blocks: phenol, benzaldehyde, and anisole

Weaving a web of reliable thermochemistry around lignin building blocks: phenol, benzaldehyde, and anisole

Aprotic Ionic Liquids: A Framework for Predicting Vaporization Thermodynamics

Prediction of thermodynamic properties: centerpiece approach—how do we avoid confusion and get reliable results?

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