Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)-

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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
Δfgas-51.48kcal/molEqkEgan and Buss, 1959 

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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil411.7 ± 0.8KAVGN/AAverage of 11 out of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus229.930KN/AStreiff, Schultz, et al., 1960Uncertainty assigned by TRC = 0.02 K; TRC
Tfus223.45KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tfus223.KN/AChiurdoglu, 1951Uncertainty assigned by TRC = 5. K; TRC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.15333.AStephenson and Malanowski, 1987Based on data from 318. to 410. K.; AC

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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

2Mesitylene + 6Hydrogen = Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)- + Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)-

By formula: 2C9H12 + 6H2 = C9H18 + C9H18

Quantity Value Units Method Reference Comment
Δr-47.3 ± 0.5kcal/molEqkEgan and Buss, 1959gas phase; At 480-571 K

Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)- = Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)-

By formula: C9H18 = C9H18

Quantity Value Units Method Reference Comment
Δr-2.1 ± 0.25kcal/molEqkEgan and Buss, 1959gas phase; At 480-571 K

Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)- = Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)-

By formula: C9H18 = C9H18

Quantity Value Units Method Reference Comment
Δr-2.0 ± 0.2kcal/molEqkMann, 1968gas 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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

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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.
NIST MS number 2479

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References

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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]

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]

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]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [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