2-Pentanone, 4,4-dimethyl-
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChI: InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
- IUPAC Standard InChIKey: AZASWMGVGQEVCS-UHFFFAOYSA-N
- CAS Registry Number: 590-50-1
- 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: Methyl neopentyl ketone; Methyl neoamyl ketone; Neopentyl methyl ketone; 4,4-Dimethyl-2-pentanone; neo-C5H11COCH3; 4,4-dimethylpentan-2-one
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -76.60 ± 0.45 | kcal/mol | Ccb | Dubois and Herzog, 1972 |
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 | 398. ± 4. | K | AVG | N/A | Average of 24 values; Individual data points |
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
+
=
+ 2
By formula: C9H20O2 + H2O = C7H14O + 2CH4O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1.642 ± 0.021 | kcal/mol | Cm | Wiberg, 1980 | liquid phase; solvent: Water; Hydrolysis |
| ΔrH° | 1.64 ± 0.02 | kcal/mol | Cm | Wiberg and Squires, 1979 | liquid phase; Heat of hydrolysis |
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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.226 ± 0.005 | PE | Hernandez, Masclet, et al., 1977 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction 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.
Dubois and Herzog, 1972
Dubois, J.-E.; Herzog, H.,
Heats of formation of aliphatic ketones: Structure correlation based on environment treatment,
J. Chem. Soc. Chem. Commun., 1972, 932-933. [all data]
Wiberg, 1980
Wiberg, K.B.,
Energies of organic compounds,
Rept. DOE-E(11-1)4060 Prepared for US Dept. of Energy by Yale Univ., New Haven, CT. Avail. NTIS, 1980, 1-24. [all data]
Wiberg and Squires, 1979
Wiberg, K.B.; Squires, R.R.,
Thermodynamics of hydrolysis aliphatic ketals. An entropy component of steric effects,
J. Am. Chem. Soc., 1979, 101, 5512-5515. [all data]
Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G.,
Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques,
J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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