Cyclohexane, 1,3-dimethyl-, cis-
- 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+
- IUPAC Standard InChIKey: SGVUHPSBDNVHKL-OCAPTIKFSA-N
- CAS Registry Number: 638-04-0
- 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. - Stereoisomers:
- Other names: cis-1,3-Dimethylcyclohexane; 1,cis-3-Dimethylcyclohexane; 1,3-dimethyl(cis)-cyclohexane; 1,3-Dimethylcyclohexane, cis-; c-1,3-Dimethylcyclohexane; Cyclohexane, cis-1,3-dimethyl-; NSC 74159
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Condensed phase thermochemistry data
Go To: Top, 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 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 | -1245.66 ± 0.41 | kcal/mol | Ccb | Johnson, Prosen, et al., 1947 | Corresponding ΔfHºliquid = -53.27 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 65.160 | 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 |
|---|---|---|---|
| 50.041 | 298.15 | Huffman, Todd, et al., 1949 | T = 12 to 310 K.; DH |
Gas phase ion energetics data
Go To: Top, 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 compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| ≤9.98 ± 0.05 | EI | Herzschuh and Sicker, 1981 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H11+ | 11.06 | CH3 | EI | Herzschuh and Sicker, 1981 | |
| C6H11+ | 11.20 ± 0.05 | C2H5 | EI | Herzschuh and Sicker, 1981 |
References
Go To: Top, 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.
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]
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, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid 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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