2-Pentyne, 4,4-dimethyl-
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChI: InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3
- IUPAC Standard InChIKey: FOALCTWKQSWRST-UHFFFAOYSA-N
- CAS Registry Number: 999-78-0
- 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. - Other names: 4,4-Dimethyl-2-pentyne; Propyne, 1-tert-butyl-; (tert-C4H9)C≡CCH3
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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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 11.03 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. |
| 16.96 | 100. | ||
| 22.42 | 150. | ||
| 27.091 | 200. | ||
| 33.707 | 273.15 | ||
| 35.985 | 298.15 | ||
| 36.152 | 300. | ||
| 44.926 | 400. | ||
| 52.620 | 500. | ||
| 59.130 | 600. | ||
| 64.668 | 700. | ||
| 69.429 | 800. | ||
| 73.549 | 900. | ||
| 77.122 | 1000. | ||
| 80.21 | 1100. | ||
| 82.91 | 1200. | ||
| 85.23 | 1300. | ||
| 87.26 | 1400. | ||
| 89.01 | 1500. |
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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 356. | K | N/A | Farchan Laboratories, 1990 | BS |
| Tboil | 356.15 | K | N/A | Miller, Greenlee, et al., 1954 | Uncertainty assigned by TRC = 0.5 K; TRC |
| Tboil | 355.65 | K | N/A | Zakharova, 1950 | Uncertainty assigned by TRC = 2. K; TRC |
| Tboil | 356.1 | K | N/A | De Graef, 1925 | Uncertainty assigned by TRC = 1.5 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 190.78 | K | N/A | Miller, Greenlee, et al., 1954 | Uncertainty assigned by TRC = 2. K; TRC |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C7H12+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.276 ± 0.010 | PE | Carlier, Dubois, et al., 1975 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H9+ | 9.72 | CH3 | EI | Lossing and Holmes, 1984 | LBLHLM |
| C6H9+ | 9.36 ± 0.05 | CH3 | PI | Takhistov, Khlebnikova, et al., 1980 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Phase change 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.
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]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Miller, Greenlee, et al., 1954
Miller, H.M.; Greenlee, K.W.; Derfer, J.M.; Boord, C.E.,
J. Org. Chem., 1954, 19, 1882. [all data]
Zakharova, 1950
Zakharova, A.I.,
Zh. Obshch. Khim., 1950, 20, 1572. [all data]
De Graef, 1925
De Graef, H.,
Trimethylpropylmethane and Methylethylpropyllmethane,
Bull. Soc. Chim. Belg., 1925, 34, 427. [all data]
Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G.,
Spectres de photoelectrons des alcynes,
J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]
Lossing and Holmes, 1984
Lossing, F.P.; Holmes, J.L.,
Stabilization energy and ion size in carbocations in the gas phase,
J. Am. Chem. Soc., 1984, 106, 6917. [all data]
Takhistov, Khlebnikova, et al., 1980
Takhistov, V.; Khlebnikova, N.; Orlov, V.,
Photoionization study of energetic properties of cations formed with fragmentation of substituted acetylenes containing elements of IV B group,
Org. React. Tartu, 1980, 17, 449. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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