Propane, 2-ethoxy-2-methyl-
- Formula: C6H14O
- Molecular weight: 102.1748
- IUPAC Standard InChI: InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
- IUPAC Standard InChIKey: NUMQCACRALPSHD-UHFFFAOYSA-N
- CAS Registry Number: 637-92-3
- 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: Ether, tert-butyl ethyl; tert-Butyl Ethyl ether; Ethyl tert-butyl ether; Ethyl tert-butyl oxide; tert-C4H9OC2H5; t-Butyl ethyl ether; 2-Ethoxy-2-methylpropane
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -75.96 | kcal/mol | N/A | Sharonov, Rozhnov, et al., 1995 | Value computed using ΔfHliquid° value of -350.8±2.6 kj/mol from Sharonov, Rozhnov, et al., 1995 and ΔvapH° value of 32.97 kj/mol from missing citation.; DRB |
| ΔfH°gas | -75.0 ± 0.5 | kcal/mol | Eqk | Iborra, Izquierdo, et al., 1989 | GC; ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 35.691 | 300. | Dunphy M.P., 1991 | These values were calculated using estimated structural parameters and vibrational frequencies. According to estimation by difference method [ Dorofeeva O.V., 1997] the uncertainty of S(298.15 K) is evaluated to be 5-8 J/mol*K.; GT |
| 46.135 | 400. | ||
| 55.514 | 500. | ||
| 63.255 | 600. | ||
| 69.613 | 700. | ||
| 74.945 | 800. | ||
| 79.477 | 900. | ||
| 83.399 | 1000. | ||
| 86.776 | 1100. | ||
| 89.725 | 1200. | ||
| 92.299 | 1300. | ||
| 94.555 | 1400. | ||
| 96.530 | 1500. | ||
| 98.260 | 1600. | ||
| 99.783 | 1700. | ||
| 101.12 | 1800. | ||
| 102.30 | 1900. | ||
| 103.36 | 2000. | ||
| 104.29 | 2100. | ||
| 105.12 | 2200. | ||
| 105.87 | 2300. | ||
| 106.53 | 2400. | ||
| 107.14 | 2500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 204.6 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 197.6 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.39 ± 0.015 | PE | Klessinger, Asmus, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H11O+ | 9.24 | CH3 | EI | Lossing, 1977 | LLK |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Sharonov, Rozhnov, et al., 1995
Sharonov, K.G.; Rozhnov, A.M.; Korol'kov, A.V.; Karaseva, S.Y.,
Enthalpies of formation of 2-methyl-2-ethoxypropane and 2-ethyl-2-ethoxypropane from equilibrium measurements,
J. Chem. Thermodyn., 1995, 27, 751-753. [all data]
Iborra, Izquierdo, et al., 1989
Iborra, M.; Izquierdo, J.F.; Tejero, J.; Cunill, F.,
Equilibrium constant for ethyl tert-butyl ether vapor-phase synthesis,
J. Chem. Eng. Data, 1989, 34, 1-5. [all data]
Dunphy M.P., 1991
Dunphy M.P.,
Preliminary observations on the high temperature oxidation of ethyl tert-butyl ether,
Int. J. Chem. Kinet., 1991, 23, 553-558. [all data]
Dorofeeva O.V., 1997
Dorofeeva O.V.,
Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Klessinger, Asmus, et al., 1975
Klessinger, M.; Asmus, P.; Kraatz, U.,
Photoelektronenspektren organischer verbindungen-VII,
Tetrahedron, 1975, 31, 517. [all data]
Lossing, 1977
Lossing, F.P.,
Heats of formation of some isomeric [CnH2n+1]+ ions. Substitutional effects on ion stability,
J. Am. Chem. Soc., 1977, 99, 7526. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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