Thermodynamic Properties of Two Cinnamate Derivatives with Flavor and Fragrance Features
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials, Treatment, and Purity Control
2.2. Combustion Calorimetry
2.3. High-Temperature Calvet Microcalorimetry
2.4. Computational Methodology
3. Results and Discussion
3.1. Experimental Studies
3.1.1. Enthalpies of Combustion and Formation in the Liquid Phase
3.1.2. Enthalpy of Vaporization
3.2. Computational Studies
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Compound | /kJ·mol−1 | /kJ·mol−1 | /kJ·mol−1 |
---|---|---|---|
EEC | −5726.2 ± 2.4 1 | −5731.2 ± 2.4 1 | −312.4 ± 2.8 2 |
EHC | −5901.2± 2.8 1 | −5907.4 ± 2.8 1 | −422.0 ± 3.2 2 |
Compound | T/K | /kJ·mol−1 | /kJ·mol−1 | /kJ·mol−1 |
---|---|---|---|---|
EEC (l) | 345.6 | 82.8 ± 0.8 1 | 10.4 ± 0.2 2 | 72.4 ± 2.5 3 |
EHC (l) | 376.1 | 86.4 ± 0.3 1 | 18.6 ± 0.4 2 | 67.9 ± 1.7 4 |
Hypothetical Gas-Phase Reactions | Equation | /kJ·mol−1 | /kJ·mol−1 |
---|---|---|---|
I | 24.46 | −245.66 | |
II | 13.55 | −246.54 | |
III | 29.83 | −249.33 | |
IV | 18.95 | −247.75 | |
Mean value | −247.3 ± 2.5 1 |
Hypothetical Gas-Phase Reactions | Equation | /kJ·mol−1 | /kJ·mol−1 |
---|---|---|---|
I | 25.27 | −353.27 | |
II | 13.34 | −352.84 | |
III | 15.42 | −355.31 | |
IV | 13.67 | −355.31 | |
V | 3.86 | −354.86 | |
Mean value | −353.7 ± 1.7 1 |
/kJ·mol−1 | /kJ·mol−1 | /kJ·mol−1 | ||
---|---|---|---|---|
Experimental | Computational | |||
EEC | 72.4 ± 2.5 1 | −312.4 ± 2.8 1 | −240.0 ± 3.8 2 | −247.3 ± 2.5 1 |
EHC | 67.9 ± 1.7 1 | −422.0 ± 3.2 1 | −354.1 ± 3.6 2 | −353.7 ± 1.7 1 |
Reactions | /kJ·mol−1 | |
---|---|---|
Isomer E | Isomer Z | |
But-2-ene + H2 → Butane | −114.5 ± 0.4 | −118.5 ± 0.4 |
Pent-2-ene + H2 → Pentane | −114.6 ± 0.4 | −118.5 ± 0.4 |
Hex-2-ene + H2 → Hexane | −113.8 ± 1.3 | −115.8 ± 0.8 |
Hex-3-ene + H2 → Hexane | −112.3 ± 1.7 | −122.6 ± 1.3 |
Hept-2-ene + H2 → Heptane | −114.1 ± 0.5 | −117.9 ± 0.4 |
Hept-3-ene + H2 → Heptane | −114.7 ± 0.3 | −120.0 ± 2.9 |
Oct-2-ene + H2 → Octane | −115.5 ± 0.7 | −119.4 ± 1.1 |
Oct-3-ene + H2 → Octane | −115.8 ± 0.4 | −117.8 ± 0.4 |
Oct-4-ene + H2 → Octane | −115.0 ± 0.7 | −114.6 ± 0.4 |
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Freitas, V.L.S.; Silva, C.A.O.; Ribeiro da Silva, M.D.M.C. Thermodynamic Properties of Two Cinnamate Derivatives with Flavor and Fragrance Features. Liquids 2024, 4, 689-701. https://doi.org/10.3390/liquids4040038
Freitas VLS, Silva CAO, Ribeiro da Silva MDMC. Thermodynamic Properties of Two Cinnamate Derivatives with Flavor and Fragrance Features. Liquids. 2024; 4(4):689-701. https://doi.org/10.3390/liquids4040038
Chicago/Turabian StyleFreitas, Vera L. S., Carlos A. O. Silva, and Maria D. M. C. Ribeiro da Silva. 2024. "Thermodynamic Properties of Two Cinnamate Derivatives with Flavor and Fragrance Features" Liquids 4, no. 4: 689-701. https://doi.org/10.3390/liquids4040038