1-Propanol, protonated
- Formula: C3H9O+
- Molecular weight: 61.1024
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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
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
C3H9O+ + = (C3H9O+ •
)
By formula: C3H9O+ + C2H3N = (C3H9O+ • C2H3N)
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 23.6 | 320. | ICR | Bromilow, Abboud, et al., 1980 | gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973 |
C3H9O+ + = (C3H9O+ •
)
By formula: C3H9O+ + C2H6O = (C3H9O+ • C2H6O)
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° | 28.6 | 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° | 22.0 | 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 |
C3H9O+ + = (C3H9O+ •
)
By formula: C3H9O+ + C3H8O = (C3H9O+ • C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 30.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; switching reaction(CH3CNH+)CH3CN; Lias, Liebman, et al., 1984, Deakyne, Meot-Ner (Mautner), et al., 1986 |
| ΔrH° | 31.6 | 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 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 26.7 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; switching reaction(CH3CNH+)CH3CN; Lias, Liebman, et al., 1984, Deakyne, Meot-Ner (Mautner), et al., 1986 |
| ΔrS° | 30.2 | 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° | 22.6 | 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 |
(C3H9O+ • ) +
= (C3H9O+ • 2
)
By formula: (C3H9O+ • C3H8O) + C3H8O = (C3H9O+ • 2C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 21.6 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| ΔrH° | 18.9 | kcal/mol | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 31.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| ΔrS° | 23.0 | cal/mol*K | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase |
(C3H9O+ • 2) +
= (C3H9O+ • 3
)
By formula: (C3H9O+ • 2C3H8O) + C3H8O = (C3H9O+ • 3C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| ΔrH° | 14.2 | kcal/mol | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 25.5 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| ΔrS° | 23.8 | cal/mol*K | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase |
(C3H9O+ • 3) +
= (C3H9O+ • 4
)
By formula: (C3H9O+ • 3C3H8O) + C3H8O = (C3H9O+ • 4C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.9 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| ΔrH° | 11.7 | kcal/mol | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 24.8 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| ΔrS° | 23.0 | cal/mol*K | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase |
(C3H9O+ • 4) +
= (C3H9O+ • 5
)
By formula: (C3H9O+ • 4C3H8O) + C3H8O = (C3H9O+ • 5C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 10.9 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 25.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
(C3H9O+ • 5) +
= (C3H9O+ • 6
)
By formula: (C3H9O+ • 5C3H8O) + C3H8O = (C3H9O+ • 6C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 28.8 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
(C3H9O+ • 6) +
= (C3H9O+ • 7
)
By formula: (C3H9O+ • 6C3H8O) + C3H8O = (C3H9O+ • 7C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 10.9 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 30.5 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase |
(C3H9O+ • 7) +
= (C3H9O+ • 8
)
By formula: (C3H9O+ • 7C3H8O) + C3H8O = (C3H9O+ • 8C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11. | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 30. | cal/mol*K | N/A | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.1 | 215. | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated |
C3H9O+ + = (C3H9O+ •
)
By formula: C3H9O+ + H2O = (C3H9O+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 23.9 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 28.0 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
(C3H9O+ • ) +
= (C3H9O+ • 2
)
By formula: (C3H9O+ • H2O) + H2O = (C3H9O+ • 2H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 17.9 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 26.3 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
(C3H9O+ • 2) +
= (C3H9O+ • 3
)
By formula: (C3H9O+ • 2H2O) + H2O = (C3H9O+ • 3H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 13.0 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 24.4 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
(C3H9O+ • 3) +
= (C3H9O+ • 4
)
By formula: (C3H9O+ • 3H2O) + H2O = (C3H9O+ • 4H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.0 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 22.9 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
(C3H9O+ • 4) +
= (C3H9O+ • 5
)
By formula: (C3H9O+ • 4H2O) + H2O = (C3H9O+ • 5H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 20.7 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
(C3H9O+ • 5) +
= (C3H9O+ • 6
)
By formula: (C3H9O+ • 5H2O) + H2O = (C3H9O+ • 6H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 8.8 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 20.8 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase |
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]
Meot-Ner (Mautner), 1992
Meot-Ner (Mautner), M.,
Intermolecular Forces in Organic Clusters,
J. Am. Chem. Soc., 1992, 114, 9, 3312, https://doi.org/10.1021/ja00035a024
. [all data]
Deakyne, Meot-Ner (Mautner), et al., 1986
Deakyne, C.A.; Meot-Ner (Mautner), M.; Campbell, C.L.; Hughes, M.G.; Murphy, S.P.,
Multicomponent Cluster Ions. 1. The Acetonitrile - Water System,
J. Chem. Phys., 1986, 90, 4648. [all data]
Hiraoka, Morise, et al., 1986
Hiraoka, K.; Morise, K.; Nishijima, T.; Nakamura, S.; Nakazato, M.; Ohkuma, K.,
Gas Phase Ion Equilibria Studies of Protons and Chloride Ions in Propanol and Acetone,
Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 99, https://doi.org/10.1016/0168-1176(86)87071-9
. [all data]
Hiraoka, Takimoto, et al., 1986
Hiraoka, K.; Takimoto, H.; Morise, K.,
Gas-Phase Hydration Reactions of Protonated Alcohols. Energetics and Bulk Hydration of Cluster Ions,
J. Am. Chem. Soc., 1986, 108, 19, 5683, https://doi.org/10.1021/ja00279a004
. [all data]
Notes
Go To: Top, Ion clustering data, References
- 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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