Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

Zaitseva, Ksenia V.; Emel′yanenko, Vladimir N.; Agapito, Filipe; Пимерзин, А. А.; Varfolomeev, Mikhail A.; Verevkin, Sergey P.

doi:10.1016/j.jct.2015.07.025

Cited by 31 publications

(17 citation statements)

References 35 publications

(50 reference statements)

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“…The latter is conventionally defined at the level of 4−5 kJ•mol −1 . 48 Since the available thermochemical data for Cyrene and levoglucosenone are limited, it is reasonable to use the QC calculations to establish the consistency and to further support the reliability of results derived in this work.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 65%

“…Nowadays, QC composite methods are well established as a valuable tool for obtaining the theoretical Δ f H m o (g, 298.15) values with a “chemical accuracy”. The latter is conventionally defined at the level of 4–5 kJ·mol –1 . Since the available thermochemical data for Cyrene and levoglucosenone are limited, it is reasonable to use the QC calculations to establish the consistency and to further support the reliability of results derived in this work.…”

Section: Resultsmentioning

confidence: 92%

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Commodity Chemicals and Fuels from Biomass: Thermodynamic Properties of Levoglucosan Derivatives

Андреева

Pimerzin

Туровцев

et al. 2021

Ind. Eng. Chem. Res.

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Cellulose-derived platform chemicals offer viable substitutes for most petroleumbased polymers and also enable the development of novel functional materials. In the focus of this work are thermophysical and thermochemical studies of dihydro-levoglucosenone (Cyrene) and levoglucosenone, which are considered as potential "green" replacements for industrial polar aprotic solvents. The densities, viscosities, absolute vapor pressures, and combustion energies of cyrene and levoglucosenone were measured in this work. The thermodynamic properties of levoglucosan derivatives are reliable for thermochemical calculations and used to calculate reaction enthalpies of valorization of the cellulose component of biomass. These enthalpies of reaction are useful in the further optimization and development of sustainable syntheses of commodity chemicals and fuels from biomass. The data provided in this work will aid researchers and engineers as the use of these new solvents grows.

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Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 65%

Section: Resultsmentioning

confidence: 92%

Commodity Chemicals and Fuels from Biomass: Thermodynamic Properties of Levoglucosan Derivatives

Андреева

Pimerzin

Туровцев

et al. 2021

Ind. Eng. Chem. Res.

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“…The H 298 -values have been converted to the standard molar enthalpies of formation Δ f H o m (g, 298.15 K) theor using the atomization (AT), as well as using the “well-balanced reactions” (WBR). 36,37 The atomization reaction is given by the following equation: C m H n O k = m × C + n × H + k × O …”

Section: Resultsmentioning

confidence: 99%

“…In the last ten years, the quantum chemical (QC) composite methods have become a valuable tool for obtaining theoretical D f H o m (g, 298.15)-values with "chemical accuracy" 35,36 at the level of 4-5 kJ mol À1 . However, the QC methods differ considerably in terms of time and computing power.…”

Section: Gas-phase Enthalpies Of Formation: Experiments and Theorymentioning

confidence: 99%

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

et al. 2021

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“…In the last ten years, the quantum chemical composite methods have become a valuable tool for obtaining theoretical Δ f H m o (g, 298.15 K) values with “chemical accuracy” ,, at the level of 4–5 kJ mol –1 . However, these methods differ considerably in terms of time and computing power.…”

Section: Resultsmentioning

confidence: 99%

Weaving a Network of Reliable Thermochemistry around Lignin Building Blocks: Methoxy-Phenols and Methoxy-Benzaldehydes

Verevkin

Konnova

Туровцев

et al. 2020

Ind. Eng. Chem. Res.

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The methoxy-, hydroxy-, and carbonyl-substituted benzenes are the simplest fragments from the lignin separation feedstocks. Extensive experimental thermochemical studies of these compounds were carried out, including combustion calorimetry, vapor pressure measurements, and differential scanning calorimetry. We have collected available primary experimental results on enthalpies of formation and vapor pressures as well as on phase transitions, liquid−gas, liquid−solid, and crystal−liquid. These data were evaluated using empirical, semiempirical, and quantum chemical methods. The consistent sets of evaluated thermodynamic data were used to design the method for predicting enthalpies of vaporization and enthalpies of formation of di-and trisubstituted benzenes. It is expected that parameters and pairwise interactions will be transferable to predict the thermochemical properties of poly methoxy-substituted and poly hydroxysubstituted benzenes that appear in reaction products of lignin transformations in the value-adding chemicals and materials.

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Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

Cited by 31 publications

References 35 publications

Commodity Chemicals and Fuels from Biomass: Thermodynamic Properties of Levoglucosan Derivatives

Commodity Chemicals and Fuels from Biomass: Thermodynamic Properties of Levoglucosan Derivatives

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

Weaving a Network of Reliable Thermochemistry around Lignin Building Blocks: Methoxy-Phenols and Methoxy-Benzaldehydes

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