Cyclohexane, 1,3-dimethyl-, trans-
- Formula: C8H16
- Molecular weight: 112.2126
- IUPAC Standard InChI: InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
- 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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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics 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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| S°gas | 89.959 | cal/mol*K | N/A | Huffman H.M., 1949 |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 9.434 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. There is an appreciable difference, mainly at high temperatures, with values estimated earlier by a method of increments [ Beckett C.W., 1947]. |
| 15.44 | 100. | ||
| 20.33 | 150. | ||
| 24.93 | 200. | ||
| 33.37 | 273.15 | ||
| 36.66 | 298.15 | ||
| 36.90 | 300. | ||
| 50.43 | 400. | ||
| 62.69 | 500. | ||
| 73.02 | 600. | ||
| 81.64 | 700. | ||
| 88.89 | 800. | ||
| 95.00 | 900. | ||
| 100.2 | 1000. | ||
| 104.6 | 1100. | ||
| 108.3 | 1200. | ||
| 111.5 | 1300. | ||
| 114.3 | 1400. | ||
| 116.6 | 1500. | ||
| 121.2 | 1750. | ||
| 124.5 | 2000. | ||
| 126.8 | 2250. | ||
| 128.6 | 2500. | ||
| 130.0 | 2750. | ||
| 131.0 | 3000. |
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 | -1247.38 ± 0.40 | kcal/mol | Ccb | Johnson, Prosen, et al., 1947 | Corresponding ΔfHºliquid = -51.55 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 66.030 | cal/mol*K | N/A | Huffman, Todd, et al., 1949 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 50.870 | 298.15 | Huffman, Todd, et al., 1949 | T = 12 to 310 K.; DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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 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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Huffman H.M., 1949
Huffman H.M.,
Low-temperature thermal data on eight C8H16 alkylcyclohexanes,
J. Am. Chem. Soc., 1949, 71, 584-592. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [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]
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]
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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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