2,2,7,7-Tetramethylocta-3,5-diyne
- Formula: C12H18
- Molecular weight: 162.2713
- IUPAC Standard InChI: InChI=1S/C12H18/c1-11(2,3)9-7-8-10-12(4,5)6/h1-6H3
- IUPAC Standard InChIKey: VCVMWFDNPLLHKP-UHFFFAOYSA-N
- CAS Registry Number: 6130-98-9
- Chemical structure:
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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 156.1 ± 2.0 | kJ/mol | Ccb | Kupreev and Shimonaev, 1977 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -7450.7 ± 1.7 | kJ/mol | Ccb | Kupreev and Shimonaev, 1977 | Corresponding ΔfHºliquid = 156.1 kJ/mol (simple calculation by NIST; no Washburn corrections) |
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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C12H18+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.61 ± 0.02 | PE | Heilbronner, Jones, et al., 1978 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C12H18+ | 8.82 ± 0.04 | ? | EI | Bock and Seidl, 1968 | RDSH |
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.
Kupreev and Shimonaev, 1977
Kupreev, A.I.; Shimonaev, G.S.,
Determination of the enthalpies of formation of liquid acetylenic hydrocarbons,
Russ. J. Phys. Chem. (Engl. Transl.), 1977, 51, 826-827. [all data]
Heilbronner, Jones, et al., 1978
Heilbronner, E.; Jones, T.B.; Kloster-Jensen, E.; Maier, J.P.,
191. Electronic states of di-t-butylpolyacetylene radical cations,
Helv. Chim. Acta, 1978, 61, 2040. [all data]
Bock and Seidl, 1968
Bock, H.; Seidl, H.,
d-Orbital effects in siliconsubstituted π-electron systems. Part XII. Some spectroscopic properties of alkyl and silyl acetylenes and polyacetylenes,
J. Chem. Soc. B, 1968, 1158. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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