Propane, 2-methoxy-
- Formula: C4H10O
- Molecular weight: 74.1216
- IUPAC Standard InChIKey: RMGHERXMTMUMMV-UHFFFAOYSA-N
- CAS Registry Number: 598-53-8
- 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, isopropyl methyl; Isopropyl methyl ether; Isopryl; Methyl isopropyl ether; 2-Methoxypropane; i-C3H7OCH3
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Gas phase thermochemistry data
Go To: Top, Phase change 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 as indicated in comments:
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 | -60.24 ± 0.23 | kcal/mol | Cm | Pilcher, Pell, et al., 1964 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -657.53 ± 0.22 | kcal/mol | Cm | Pilcher, Pell, et al., 1964 | Corresponding ΔfHºgas = -60.25 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 81.64 | cal/mol*K | N/A | Andon R.J.L., 1975 | GT |
Phase change data
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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 303.9 | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 127.93 | K | N/A | Wilhoit, Chao, et al., 1985 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 127.93 | K | N/A | Andon and Martin, 1975 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 123.06 | K | N/A | Andon and Martin, 1975 | Metastable crystal phase; Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 464.5 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 464.48 | K | N/A | Ambrose, Broderick, et al., 1974 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 37.13 | atm | N/A | Ambrose, Broderick, et al., 1974 | Uncertainty assigned by TRC = 0.04 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 6.401 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 6.312 | kcal/mol | C | Majer, Wagner, et al., 1980 | ALS |
ΔvapH° | 6.31 ± 0.02 | kcal/mol | C | Majer, Wagner, et al., 1980 | AC |
ΔvapH° | 6.31 | kcal/mol | N/A | Ambrose, Ellender, et al., 1976 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
6.226 | 303.9 | N/A | Majer and Svoboda, 1985 | |
6.88 | 265. | A | Stephenson and Malanowski, 1987 | Based on data from 250. to 325. K.; AC |
6.79 | 275. | A | Stephenson and Malanowski, 1987 | Based on data from 260. to 325. K. See also Ambrose, Ellender, et al., 1976.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 323. | 10.17 | 0.2858 | 464.5 | Majer and Svoboda, 1985 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.40 | 127.3 | Domalski and Hearing, 1996 | AC |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
1.398 | 127.93 | crystaline, I | liquid | Andon and Martin, 1975, 2 | DH |
1.219 | 123.06 | crystaline, II | liquid | Andon and Martin, 1975, 2 | Metastable crystals.; DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
10.93 | 127.93 | crystaline, I | liquid | Andon and Martin, 1975, 2 | DH |
9.904 | 123.06 | crystaline, II | liquid | Andon and Martin, 1975, 2 | Metastable; DH |
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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.45 ± 0.04 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 197.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 190.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.50 | PI | McAdoo, Traeger, et al., 1988 | LL |
9.42 ± 0.07 | EI | Bowen and Maccoll, 1984 | LBLHLM |
9.42 | EI | Holmes, Fingas, et al., 1981 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H6O+ | 9.69 | CH4 | PI | McAdoo, Traeger, et al., 1988 | LL |
C3H7O+ | 9.71 | CH3 | PI | McAdoo, Traeger, et al., 1988 | LL |
C3H7O+ | 9.82 ± 0.08 | CH3 | EI | Bowen and Maccoll, 1984 | LBLHLM |
C3H7O+ | 9.82 | CH3 | EI | Lossing, 1977 | LLK |
C3H7O+ | 10.3 ± 0.1 | CH3 | EI | Tsang and Harrison, 1970 | RDSH |
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.
Pilcher, Pell, et al., 1964
Pilcher, G.; Pell, A.S.; Coleman, D.J.,
Measurements of heats of combustion by flame calorimetry. Part 2-Dimethyl ether, methyl ethyl ether, methyl n-propyl ether, methyl isopropyl ether,
Trans. Faraday Soc., 1964, 60, 499-505. [all data]
Andon R.J.L., 1975
Andon R.J.L.,
Thermodynamic properties of organic oxygen compounds. 40. Heat capacity and entropy of six ethers,
J. Chem. Thermodyn., 1975, 7, 593-606. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
Wilhoit, Chao, et al., 1985
Wilhoit, R.C.; Chao, J.; Hall, K.R.,
Thermodynamic Properties of Key Organic Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases,
J. Phys. Chem. Ref. Data, 1985, 14, 1. [all data]
Andon and Martin, 1975
Andon, R.J.L.; Martin, J.F.,
Thermodynamic Properties of Organic Oxygen Compounds 40. Heat Capacity and Entropy of Six Ethers,
J. Chem. Thermodyn., 1975, 7, 593. [all data]
Ambrose, Broderick, et al., 1974
Ambrose, D.; Broderick, B.E.; Townsend, R.,
The Critical Temperatures and Pressures of Thirty Organic Compounds,
J. Appl. Chem. Biotechnol., 1974, 24, 359. [all data]
Majer, Wagner, et al., 1980
Majer, V.; Wagner, Z.; Svoboda, V.; Cadek, V.,
Enthalpies of vaporization and cohesive energies for a group of aliphatic ethers,
J. Chem. Thermodyn., 1980, 12, 387-391. [all data]
Ambrose, Ellender, et al., 1976
Ambrose, D.; Ellender, J.H.; Sprake, C.H.S.; Townsend, R.,
Thermodynamic properties of organic oxygen compounds XLIII. Vapour pressures of some ethers,
The Journal of Chemical Thermodynamics, 1976, 8, 2, 165-178, https://doi.org/10.1016/0021-9614(76)90090-2
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Andon and Martin, 1975, 2
Andon, R.J.L.; Martin, J.F.,
Thermodynamic properties of organic oxygen compounds. 40. Heat capacity and entropy of six ethers,
J. Chem. Thermodynam., 1975, 7, 593-606. [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]
McAdoo, Traeger, et al., 1988
McAdoo, D.J.; Traeger, J.C.; Hudson, C.E.; Griffin, L.L.,
Decompositions of ionized isopropryl methyl ether: Complex-mediated and direct processes in unimolecular dissociations,
J. Phys. Chem., 1988, 92, 1524. [all data]
Bowen and Maccoll, 1984
Bowen, R.D.; Maccoll, A.,
Low energy, low temperature mass spectra,
Org. Mass Spectrom., 1984, 19, 379. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [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]
Tsang and Harrison, 1970
Tsang, C.W.; Harrison, A.G.,
Four-centred rearrangements in the mass spectra of aliphatic ethers,
Org. Mass Spectrom., 1970, 3, 647. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas Entropy of gas at standard conditions Tboil Boiling point Tc Critical temperature Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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