Cyclohexane
- Formula: C6H12
- Molecular weight: 84.1595
- IUPAC Standard InChIKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
- CAS Registry Number: 110-82-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Benzene, hexahydro-; Hexahydrobenzene; Hexamethylene; Hexanaphthene; Cicloesano; Cykloheksan; Rcra waste number U056; UN 1145; NSC 406835
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Gas phase thermochemistry data
Go To: Top, 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:
DRB - Donald R. Burgess, Jr.
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 | -29.78 | kcal/mol | N/A | Spitzer and Huffman, 1947 | Value computed using ΔfHliquid° value of -157.7±1.8 kj/mol from Spitzer and Huffman, 1947 and ΔvapH° value of 33.1 kj/mol from Prosen, Johnson, et al., 1946.; DRB |
ΔfH°gas | -29.43 ± 0.19 | kcal/mol | Ccb | Prosen, Johnson, et al., 1946 | ALS |
ΔfH°gas | -29.47 | kcal/mol | N/A | Moore, Renquist, et al., 1940 | Value computed using ΔfHliquid° value of -156.4±1.3 kj/mol from Moore, Renquist, et al., 1940 and ΔvapH° value of 33.1 kj/mol from Prosen, Johnson, et al., 1946.; DRB |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 71.269 | cal/mol*K | N/A | Beckett C.W., 1947 | Close value of S(298.15 K)=298.78(0.75) J/mol*K was obtained by [43ASTSZA] from calorimetric data.; GT |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.143 | 50. | Dorofeeva O.V., 1986 | There is an appreciable difference (up to 3.0-4.5 J/mol*K) between selected values of S(T) and Cp(T) and earlier statistically calculated values [ Brickwedde F.G., 1946, Beckett C.W., 1947, Kilpatrick J.E., 1947, Lippincott E.R., 1966] at high temperatures. It is due to using the most reliable molecular constants in [ Dorofeeva O.V., 1986].; GT |
10.18 | 100. | ||
13.10 | 150. | ||
16.50 | 200. | ||
22.75 | 273.15 | ||
25.18 ± 0.48 | 298.15 | ||
25.361 | 300. | ||
35.526 | 400. | ||
45.096 | 500. | ||
53.389 | 600. | ||
60.378 | 700. | ||
66.217 | 800. | ||
71.085 | 900. | ||
75.148 | 1000. | ||
78.552 | 1100. | ||
81.417 | 1200. | ||
83.841 | 1300. | ||
85.908 | 1400. | ||
87.679 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
33.000 | 370. | Spitzer R., 1946 | Please also see Montgomery J.B., 1942.; GT |
34.21 ± 0.30 | 384. | ||
35.000 | 390. | ||
36.800 | 410. | ||
38.67 ± 0.40 | 428. | ||
41.70 ± 0.40 | 460. | ||
45.30 ± 0.50 | 495. | ||
47.00 ± 0.50 | 521. | ||
49.30 ± 0.50 | 544. |
References
Go To: Top, Gas phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spitzer and Huffman, 1947
Spitzer, R.; Huffman, H.M.,
The heats of combustion of cyclopentane, cyclohexane, cycloheptane and cyclooctane,
J. Am. Chem. Soc., 1947, 69, 211-213. [all data]
Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D.,
Heats of formation and combustion of the normal alkylcyclopentanes and cyclohexanes and the increment per CH2 group for several homologous series of hydrocarbons,
J. Res. NBS, 1946, 37, 51-56. [all data]
Moore, Renquist, et al., 1940
Moore, G.E.; Renquist, M.L.; Parks, G.S.,
Thermal data on organic compounds. XX. Modern combustion data for two methylnonanes, methyl ethyl ketone, thiophene and six cycloparaffins,
J. Am. Chem. Soc., 1940, 62, 1505-1507. [all data]
Beckett C.W., 1947
Beckett C.W.,
The thermodynamic properties and molecular structure of cyclohexane, methylcyclohexane, ethylcyclohexane, and seven dimethylcyclohexanes,
J. Am. Chem. Soc., 1947, 69, 2488-2495. [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]
Brickwedde F.G., 1946
Brickwedde F.G.,
Equilibrium constants of some reactions involved in the production of 1,3-butadiene,
J. Res. Nat. Bur. Stand., 1946, 37, 263-279. [all data]
Kilpatrick J.E., 1947
Kilpatrick J.E.,
Heats, equilibrium constants, and free energies of formation of the alkylcyclopentanes and alkylcyclohexanes,
J. Res. Nat. Bur. Stand., 1947, 39, 523-543. [all data]
Lippincott E.R., 1966
Lippincott E.R.,
Enthalpy, free energy, entropy, and heat capacity of cyclohexane and acetaldehyde,
Bull. Soc. Chim. Belges., 1966, 75, 655-667. [all data]
Spitzer R., 1946
Spitzer R.,
The heat capacity of gaseous cyclopentane, cyclohexane and methylcyclohexane,
J. Am. Chem. Soc., 1946, 68, 2537-2538. [all data]
Montgomery J.B., 1942
Montgomery J.B.,
The heat capacity of organic vapors. IV. Benzene, fluorobenzene, toluene, cyclohexane, methylcyclohexane and cyclohexene,
J. Am. Chem. Soc., 1942, 64, 2375-2377. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas S°gas Entropy of gas 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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