1,3,5-Cycloheptatriene
- Formula: C7H8
- Molecular weight: 92.1384
- IUPAC Standard InChI: InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
- IUPAC Standard InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N
- CAS Registry Number: 544-25-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Tropilidene; Cyclohepta-1,3,5-triene; Cycloheptatriene; Tropilidin; UN 2603
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 44.6 | kcal/mol | Chyd | Roth, Bohm, et al., 1983 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 75.44 ± 0.25 | cal/mol*K | N/A | Finke H.L., 1956 | GT |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 8.114 | 50. | Dorofeeva O.V., 1986 | Recommended S(298.15 K) value agrees with experimental value within its uncertainty. Value of S(298.15 K) calculated by [ Evans M.V., 1960] is 2.4 J/mol*K larger than experimental one.; GT |
| 10.10 | 100. | ||
| 13.27 | 150. | ||
| 16.98 | 200. | ||
| 23.18 | 273.15 | ||
| 25.39 ± 0.84 | 298.15 | ||
| 25.559 | 300. | ||
| 34.130 | 400. | ||
| 41.522 | 500. | ||
| 47.605 | 600. | ||
| 52.603 | 700. | ||
| 56.761 | 800. | ||
| 60.263 | 900. | ||
| 63.231 | 1000. | ||
| 65.765 | 1100. | ||
| 67.935 | 1200. | ||
| 69.802 | 1300. | ||
| 71.413 | 1400. | ||
| 72.808 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°liquid | -965.6 ± 0.5 | kcal/mol | Ccb | Jackson, Hung, et al., 1971 | Corresponding ΔfHºliquid = 34.0 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 51.300 | cal/mol*K | N/A | Finke, Scott, et al., 1956 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 38.901 | 298.15 | Finke, Scott, et al., 1956 | T = 10 to 320 K.; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Roth, Bohm, et al., 1983
Roth, W.R.; Bohm, M.; Lenhartz, H-W.; Vogel, E.,
Heats of hydrogenation. Part 5. Resonance energy of bridged [10]annulenes,
Angew. Chem., 1983, 95, 1011-1012. [all data]
Finke H.L., 1956
Finke H.L.,
Cycloheptane, cyclooctane, and 1,3,5-cycloheptatriene. Low-temperature thermal properties, vapor pressure, and derived chemical thermodynamic properties,
J. Am. Chem. Soc., 1956, 78, 5469-5476. [all data]
Dorofeeva O.V., 1986
Dorofeeva O.V.,
Thermodynamic properties of twenty-one monocyclic hydrocarbons,
J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]
Evans M.V., 1960
Evans M.V.,
Vibrational spectra and structure of the tropilidene molecule,
J. Am. Chem. Soc., 1960, 82, 1876-1882. [all data]
Jackson, Hung, et al., 1971
Jackson, W.; Hung, T.S.; Hopkins, H.P., Jr.,
Delocalization energies of troponoids from bomb calorimetric and vapour pressure measurements,
J. Chem. Thermodyn., 1971, 3, 347-353. [all data]
Finke, Scott, et al., 1956
Finke, H.L.; Scott, D.W.; Gross, M.E.; Messerly, J.F.; Waddington, G.,
Cycloheptane, cyclooctane and 1,3,5-cycloheptatriene. Low temperature thermal properties, vapor pressure and derived chemical thermodynamic properties,
J. Am. Chem. Soc., 1956, 78, 5469-5476. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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