1-Propanol, protonated


Reaction thermochemistry 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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Individual Reactions

C3H9O+ + 1-Propanol = (C3H9O+ • 1-Propanol)

By formula: C3H9O+ + C3H8O = (C3H9O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr127.kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase; switching reaction(CH3CNH+)CH3CN; Lias, Liebman, et al., 1984, Deakyne, Meot-Ner (Mautner), et al., 1986
Δr132.kJ/molICRLarson and McMahon, 1982gas 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
Δr112.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase; switching reaction(CH3CNH+)CH3CN; Lias, Liebman, et al., 1984, Deakyne, Meot-Ner (Mautner), et al., 1986
Δr126.J/mol*KN/ALarson and McMahon, 1982gas 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
Δr94.6kJ/molICRLarson and McMahon, 1982gas 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+ + Ethanol = (C3H9O+ • Ethanol)

By formula: C3H9O+ + C2H6O = (C3H9O+ • C2H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr128.kJ/molICRLarson and McMahon, 1982gas 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
Δr120.J/mol*KN/ALarson and McMahon, 1982gas 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
Δr92.0kJ/molICRLarson and McMahon, 1982gas 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+ • 71-Propanol) + 1-Propanol = (C3H9O+ • 81-Propanol)

By formula: (C3H9O+ • 7C3H8O) + C3H8O = (C3H9O+ • 8C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr46.kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Δr130.J/mol*KN/AMeot-Ner (Mautner), 1992gas phase; Entropy change calculated or estimated

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
17.215.PHPMSMeot-Ner (Mautner), 1992gas phase; Entropy change calculated or estimated

(C3H9O+ • 21-Propanol) + 1-Propanol = (C3H9O+ • 31-Propanol)

By formula: (C3H9O+ • 2C3H8O) + C3H8O = (C3H9O+ • 3C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr60.2kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase
Δr59.4kJ/molPHPMSHiraoka, Morise, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr107.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase
Δr99.6J/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase

(C3H9O+ • 31-Propanol) + 1-Propanol = (C3H9O+ • 41-Propanol)

By formula: (C3H9O+ • 3C3H8O) + C3H8O = (C3H9O+ • 4C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr49.8kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase
Δr49.0kJ/molPHPMSHiraoka, Morise, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr104.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase
Δr96.2J/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase

(C3H9O+ • 1-Propanol) + 1-Propanol = (C3H9O+ • 21-Propanol)

By formula: (C3H9O+ • C3H8O) + C3H8O = (C3H9O+ • 2C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr90.4kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase
Δr79.1kJ/molPHPMSHiraoka, Morise, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr131.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase
Δr96.2J/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase

(C3H9O+ • 2Water) + Water = (C3H9O+ • 3Water)

By formula: (C3H9O+ • 2H2O) + H2O = (C3H9O+ • 3H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr54.4kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr102.J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase

(C3H9O+ • 3Water) + Water = (C3H9O+ • 4Water)

By formula: (C3H9O+ • 3H2O) + H2O = (C3H9O+ • 4H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr46.0kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase

(C3H9O+ • 4Water) + Water = (C3H9O+ • 5Water)

By formula: (C3H9O+ • 4H2O) + H2O = (C3H9O+ • 5H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr40.kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr86.6J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase

(C3H9O+ • 5Water) + Water = (C3H9O+ • 6Water)

By formula: (C3H9O+ • 5H2O) + H2O = (C3H9O+ • 6H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr37.kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr87.0J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase

(C3H9O+ • Water) + Water = (C3H9O+ • 2Water)

By formula: (C3H9O+ • H2O) + H2O = (C3H9O+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr74.9kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase

(C3H9O+ • 41-Propanol) + 1-Propanol = (C3H9O+ • 51-Propanol)

By formula: (C3H9O+ • 4C3H8O) + C3H8O = (C3H9O+ • 5C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr45.6kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase
Quantity Value Units Method Reference Comment
Δr106.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase

(C3H9O+ • 51-Propanol) + 1-Propanol = (C3H9O+ • 61-Propanol)

By formula: (C3H9O+ • 5C3H8O) + C3H8O = (C3H9O+ • 6C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr46.4kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase
Quantity Value Units Method Reference Comment
Δr120.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase

(C3H9O+ • 61-Propanol) + 1-Propanol = (C3H9O+ • 71-Propanol)

By formula: (C3H9O+ • 6C3H8O) + C3H8O = (C3H9O+ • 7C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr45.6kJ/molPHPMSMeot-Ner (Mautner), 1992gas phase
Quantity Value Units Method Reference Comment
Δr128.J/mol*KPHPMSMeot-Ner (Mautner), 1992gas phase

C3H9O+ + Water = (C3H9O+ • Water)

By formula: C3H9O+ + H2O = (C3H9O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr100.kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr117.J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase

C3H9O+ + Acetonitrile = (C3H9O+ • Acetonitrile)

By formula: C3H9O+ + C2H3N = (C3H9O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
98.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973

References

Go To: Top, Reaction thermochemistry data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

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]

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]

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]

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]

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]

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]

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]


Notes

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