Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)-
- Formula: C9H18
- Molecular weight: 126.2392
- IUPAC Standard InChIKey: ODNRTOSCFYDTKF-FBJIGQNJSA-N
- CAS Registry Number: 1795-26-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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- Stereoisomers:
- Other names: Cyclohexane, 1,3,5-trimethyl-, trans-; 1-trans-3,5-Trimethylcyclohexane; 1,cis-3,trans-5-Trimethylcyclohexane; cis,cis,trans-1,3,5-trimethylcyclohexane; 1,3(Z),5(E)-Trimethylcyclohexane; 1,3,5-trans-Trimethylcyclohexane; trans-1,3,5-Trimethylcyclohexane; Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)-trans
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -49.37 | kcal/mol | Eqk | Egan and Buss, 1959 | At 480-571 K |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 413.7 | K | N/A | Chiurdoglu, 1951 | Uncertainty assigned by TRC = 0.5 K |
Tboil | 413.7 | K | N/A | Chiurdoglu, Fierens, et al., 1950 | Uncertainty assigned by TRC = 0.5 K |
Tboil | 414.37 | K | N/A | Anonymous, 1949 | Uncertainty assigned by TRC = 0.3 K |
Tboil | 412.75 | K | N/A | Chiurdoglu, 1944 | Uncertainty assigned by TRC = 1. K |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 188.720 | K | N/A | Streiff, Schultz, et al., 1960 | Uncertainty assigned by TRC = 0.02 K |
Tfus | 165.75 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.5 K |
Tfus | 165.7 | K | N/A | Chiurdoglu, 1951 | Uncertainty assigned by TRC = 1.5 K |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 602.2 | K | N/A | Powell, Swinton, et al., 1970 | Uncertainty assigned by TRC = 0.6 K; Visual in metal block oven, TE cal. by measurement of Tc of alkanes and benzene, hexafluorobenzene and cyclohexane. See R. J. Powell and F.J.Swinton, 1970 for purification. |
Reaction thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: 2C9H12 + 6H2 = C9H18 + C9H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -47.3 ± 0.5 | kcal/mol | Eqk | Egan and Buss, 1959 | gas phase; At 480-571 K |
By formula: C9H18 = C9H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -2.1 ± 0.25 | kcal/mol | Eqk | Egan and Buss, 1959 | gas phase; At 480-571 K |
By formula: C9H18 = C9H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -2.0 ± 0.2 | kcal/mol | Eqk | Mann, 1968 | gas phase; At 593K |
IR Spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center |
State | gas |
Instrument | HP-GC/MS/IRD |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 114263 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Egan and Buss, 1959
Egan, C.J.; Buss, W.C.,
Determination of the equilibrium constants for the hydrogenation of mesitylene. The thermodynamic properties of the 1,3,5-trimethylcyclohexanes,
J. Phys. Chem., 1959, 63, 1887-1889. [all data]
Chiurdoglu, 1951
Chiurdoglu, G.,
Determination of cis-trans isomerism in cyclanes by means of the chiurdoglu rule: II pairs of trisubstituted stereoisomers,
Bull. Soc. Chim. Belg., 1951, 60, 39. [all data]
Chiurdoglu, Fierens, et al., 1950
Chiurdoglu, G.; Fierens, P.J.C.; Henkert, C.,
Equilibrium Isomerization of Cyclic Hydrocarbons II. Isomerization by Aluminum Chloride of Cyclophentane and Cyclohexane Hydrocarbons, C9H18,
Bull. Soc. Chim. Belg., 1950, 59, 156. [all data]
Anonymous, 1949
Anonymous, R.,
, Am. Pet. Inst. Res. Proj. 45, Ohio State Univ., 1949. [all data]
Chiurdoglu, 1944
Chiurdoglu, G.,
Bull. Soc. Chim. Belg., 1944, 53, 55. [all data]
Streiff, Schultz, et al., 1960
Streiff, A.J.; Schultz, L.H.; Krouskop, N.C.; Moore, J.W.; Rossini, F.D.,
Purification, Purity, and Freezing Points of 16 API Standard and API Research Hydrocarbons,
J. Chem. Eng. Data, 1960, 5, 193-5. [all data]
Timmermans, 1952
Timmermans, J.,
Freezing points of organic compounds. VVI New determinations.,
Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]
Powell, Swinton, et al., 1970
Powell, R.J.; Swinton, F.L.; Young, C.L.,
The thermodynamic properties of fluorocarbon-hycrocarbon mixtures 3. Gas- Liquid critical temperatures and a comparison with the theory of Rowlinson and Sutton,
J. Chem. Thermodyn., 1970, 2, 105. [all data]
Mann, 1968
Mann, G.,
Conformation and physical data of alkanes and cyclanes. IV. Conformation energy of gauche-anticonformers,
Tetrahedron, 1968, 24, 6495-65. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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