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, Gas Chromatography, 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 | -317.8 | kJ/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 | -314. ± 2. | kJ/mol | Eqk | Iborra, Izquierdo, et al., 1989 | GC; ALS |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 149.33 | 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 |
| 193.03 | 400. | ||
| 232.27 | 500. | ||
| 264.66 | 600. | ||
| 291.26 | 700. | ||
| 313.57 | 800. | ||
| 332.53 | 900. | ||
| 348.94 | 1000. | ||
| 363.07 | 1100. | ||
| 375.41 | 1200. | ||
| 386.18 | 1300. | ||
| 395.62 | 1400. | ||
| 403.88 | 1500. | ||
| 411.12 | 1600. | ||
| 417.49 | 1700. | ||
| 423.08 | 1800. | ||
| 428.02 | 1900. | ||
| 432.44 | 2000. | ||
| 436.36 | 2100. | ||
| 439.84 | 2200. | ||
| 442.95 | 2300. | ||
| 445.74 | 2400. | ||
| 448.29 | 2500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, 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) | 856.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 826.9 | kJ/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 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Methyl Silicone | 100. | 612.7 | Boneva and Toromanova-Petrova, 1994 | Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | Methyl Silicone | 90. | 612.0 | Boneva and Toromanova-Petrova, 1994 | Column length: 50. m; Column diameter: 0.25 mm |
| Packed | Apiezon L | 120. | 586. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 160. | 587. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Petrocol DH-100 | 620. | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
| Capillary | DB-1 | 624. | Hoekman, 1993 | 60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | DB-5 | 60. | 620. | Verevkin, Krasnykh, et al., 2003 | 60. m/0.32 mm/0.25 μm, Nitrogen |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 637. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
| Capillary | Optima-5 MS | 616. | Goeminne, Vandendriessche, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 3. min, 10. K/min, 250. C @ 5. min |
| Capillary | DB-5MS | 615.4 | Shoenmakers, Oomen, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Sil5 CB MS | 620. | Tirillini, Verdelli, et al., 2000 | 50. m/0.32 mm/0.4 μm; Program: 0C (3min) => 3C/min => 50C => 5C/min => 220C (30min) |
| Capillary | Polydimethyl siloxanes | 621. | Zenkevich, Chupalov, et al., 1996 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SOLGel-Wax | 710. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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]
Boneva and Toromanova-Petrova, 1994
Boneva, S.; Toromanova-Petrova, P.,
Capillary gas chromatography of C1-C4 alkyl tert-butyl ethers,
Chromatographia, 1994, 39, 3/4, 224-227, https://doi.org/10.1007/BF02274504
. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory,
Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]
Hoekman, 1993
Hoekman, S.K.,
Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions,
J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F
. [all data]
Verevkin, Krasnykh, et al., 2003
Verevkin, Sergey P.; Krasnykh, Eugen L.; Vasiltsova, Tatiana V.; Heintz, Andreas,
Determination of Ambient Temperature Vapor Pressures and Vaporization Enthalpies of Branched Ethers,
J. Chem. Eng. Data, 2003, 48, 3, 591-599, https://doi.org/10.1021/je0255980
. [all data]
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Goeminne, Vandendriessche, et al., 2012
Goeminne, P.C.; Vandendriessche, T.; Van Eldere, J.; Nicolai, B.M.; Hertog, M.L.; Dupont, L.J.,
Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis,
Respiratory Res., 2012, 13, 87, 1-9. [all data]
Shoenmakers, Oomen, et al., 2000
Shoenmakers, P.J.; Oomen, J.L.M.M.; Blomberg, J.; Genuit, W.; van Velzen, G.,
Comparison of comprehensive two-dimensional gas chromatography and gas chromatography-mass spectrometry for the characterization of complex hydrocarbon mixtures,
J. Chromatogr. A, 2000, 892, 1-2, 29-46, https://doi.org/10.1016/S0021-9673(00)00744-5
. [all data]
Tirillini, Verdelli, et al., 2000
Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M.,
The volatile organic compounds from the mycelium of Tuber borchii Vitt.,
Phytochemistry, 2000, 55, 8, 983-985, https://doi.org/10.1016/S0031-9422(00)00308-3
. [all data]
Zenkevich, Chupalov, et al., 1996
Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R.,
Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions,
Zh. Org. Khim. (Rus.), 1996, 32, 11, 1685-1691. [all data]
Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F.,
Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS),
J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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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