The standard thermochemical properties of the p-Benzylphenol and Dimethyl phthalate, and their temperature dependencies

[Display omitted] •ΔfHoT and SoT of C6H4(C(O)OCH3)2, C6H5CH2C6H4OH.•B3LYP/6–311++G(d,p), M06-2X/6–311++G(d,p), RO/CBS-4M.•Bio-oil pyrolysis, combustion. In the present work, the standard thermochemical properties of the p-Benzylphenol and dimethyl phthalate are determined using the results of B3LYP/...

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Published in:Computational and theoretical chemistry 2021-03, Vol.1197, p.113146, Article 113146
Main Author: Poskrebyshev, Gregory A.
Format: Article
Language:English
Subjects:
Bio-oil surrogate
Dimethyl phthalate
Enthalpy
Entropy
Gas phase
p-Benzylphenol
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Summary:[Display omitted] •ΔfHoT and SoT of C6H4(C(O)OCH3)2, C6H5CH2C6H4OH.•B3LYP/6–311++G(d,p), M06-2X/6–311++G(d,p), RO/CBS-4M.•Bio-oil pyrolysis, combustion. In the present work, the standard thermochemical properties of the p-Benzylphenol and dimethyl phthalate are determined using the results of B3LYP/6–311++G(d,p), M06-2X/6-311++G(d,p) and RO/CBS-4M calculations. The consistent values of the standard enthalpies of formation of these compounds are determined using the correction dependencies, as well as using the thermochemistry of the homodesmotic reactions. The calculated values of ΔfHo298.15(Dimethyl phthalate) agree with its experimental value, reported previously. At the same time, the calculated values of ΔfHo298.15(p-Benzylphenol) are significantly lower its reported value. The values of the standard entropies of these compounds, as well as the temperature dependencies of their thermochemical properties, are calculated for the first time in the present work.
ISSN:2210-271X
DOI:10.1016/j.comptc.2021.113146