Cyclohexane, 1,3-dimethyl-, trans-
- Formula: C8H16
- Molecular weight: 112.2126
- IUPAC Standard InChIKey: SGVUHPSBDNVHKL-YUMQZZPRSA-N
- CAS Registry Number: 2207-03-6
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: trans-1,3-Dimethylcyclohexane; 1,trans-3-Dimethylcyclohexane; 1,3-Dimethylcyclohexane, trans; 1,3-Dimethyl(trans)-cyclohexane; Cyclohexane, trans-1,3-dimethyl-; 1,3(trans)-dimethylcyclohexane
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Condensed 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 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 | -5219.0 ± 1.7 | kJ/mol | Ccb | Johnson, Prosen, et al., 1947 | Corresponding ΔfHºliquid = -215.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 276.27 | J/mol*K | N/A | Huffman, Todd, et al., 1949 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
212.84 | 298.15 | Huffman, Todd, et al., 1949 | T = 12 to 310 K.; DH |
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: C8H16 = C8H16
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -7.9 ± 0.4 | kJ/mol | Eqk | Mann, 1968 | gas phase; At 593K |
Gas phase ion energetics 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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.53 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.52 ± 0.05 | EI | Holmes and Lossing, 1991 | LL |
9.53 | EQ | Sieck and Mautner(Meot-Ner), 1982 | LBLHLM |
9.89 ± 0.05 | EI | Herzschuh and Sicker, 1981 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H11+ | 11.05 ± 0.05 | C2H5 | EI | Herzschuh and Sicker, 1981 | LLK |
C7H13+ | 10.82 ± 0.05 | CH3 | EI | Herzschuh and Sicker, 1981 | LLK |
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.
Johnson, Prosen, et al., 1947
Johnson, W.H.; Prosen, E.J.; Rossini, F.D.,
Heats of combustion and isomerization of the eight C8H16 alkylcyclohexanes,
J. Res. NBS, 1947, 39, 49-52. [all data]
Huffman, Todd, et al., 1949
Huffman, H.M.; Todd, S.S.; Oliver, G.D.,
Low temperature thermal data on eight C8H16 alkylcyclohexanes,
J. Am. Chem. Soc., 1949, 71, 584-592. [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]
Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P.,
Ionization energies of homologous organic compounds and correlation with molecular size,
Org. Mass Spectrom., 1991, 26, 537. [all data]
Sieck and Mautner(Meot-Ner), 1982
Sieck, L.W.; Mautner(Meot-Ner), M.,
Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions,
J. Phys. Chem., 1982, 86, 3646. [all data]
Herzschuh and Sicker, 1981
Herzschuh, R.; Sicker, A.,
Stereochemische einflusse auf die ionisations- und auftrittsenergien cis/trans-isomerer dimethylcycloalkane,
Z. Chem., 1981, 21, 409. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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