1,4-Dioxane, protonated
- Formula: C4H9O2+
- Molecular weight: 89.1125
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Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Clustering reactions
By formula: C4H9O2+ + C2H3N = (C4H9O2+ • C2H3N)
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
22.9 | 320. | ICR | Bromilow, Abboud, et al., 1980 | gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973 |
By formula: C4H9O2+ + C2H6O = (C4H9O2+ • C2H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.9 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.1 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.2 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
By formula: C4H9O2+ + C3H6O2 = (C4H9O2+ • C3H6O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.5 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.9 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.6 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ • C4H8O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.9 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.5 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.5 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986 |
References
Go To: Top, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bromilow, Abboud, et al., 1980
Bromilow, J.; Abboud, J.L.M.; Lebrilla, C.B.; Taft, R.W.; Scorrano, G.; Lucchini, V.,
Oxonium Ions. Solvation by Single Acetonitrile Molecules in the Gas Phase and by Bulk Solvents,
J. Am. Chem. Soc., 1980, 103, 18, 5448, https://doi.org/10.1021/ja00408a028
. [all data]
Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P.,
Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding,
J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002
. [all data]
Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B.,
Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements,
J. Am. Chem. Soc., 1982, 104, 23, 6255, https://doi.org/10.1021/ja00387a016
. [all data]
Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D.,
Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules,
J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]
Keesee and Castleman, 1986
Keesee, R.G.; Castleman, A.W., Jr.,
Thermochemical data on Ggs-phase ion-molecule association and clustering reactions,
J. Phys. Chem. Ref. Data, 1986, 15, 1011. [all data]
Notes
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- Symbols used in this document:
T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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