National Institute of Standards and Technology

NIST Chemistry WebBook, SRD 69

Isopropyl alcohol, 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

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Clustering reactions

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
Δ_rH°	31.9	kcal/mol	ICR	Bomse and Beauchamp, 1981	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.2	cal/mol*K	N/A	Bomse and Beauchamp, 1981	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23.5	kcal/mol	ICR	Bomse and Beauchamp, 1981	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984

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
Δ_rH°	31.9	kcal/mol	ICR	Bomse and Beauchamp, 1981	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	29.6	cal/mol*K	N/A	Bomse and Beauchamp, 1981	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23.1	kcal/mol	ICR	Bomse and Beauchamp, 1981	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984

C₃H₉O⁺ + = (C₃H₉O⁺ • )

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

Bond type: Hydrogen bond (positive ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.3	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; unusually small Δ_rH and Δ_rS
Δ_rH°	13.5	kcal/mol	HPMS	Beggs and Field, 1971	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	13.7	cal/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; unusually small Δ_rH and Δ_rS
Δ_rS°	12.7	cal/mol*K	HPMS	Beggs and Field, 1971	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
Δ_rH°	16.4	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase
Δ_rH°	14.9	kcal/mol	HPMS	Beggs and Field, 1971	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.1	cal/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase
Δ_rS°	21.5	cal/mol*K	HPMS	Beggs and Field, 1971	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
Δ_rH°	12.5	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.6	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
Δ_rH°	10.5	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.5	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
Δ_rH°	9.6	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.9	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
Δ_rH°	8.8	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.3	cal/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase

(C₃H₉O⁺ • 6) + = (C₃H₉O⁺ • 7)

By formula: (C₃H₉O⁺ • 6H₂O) + H₂O = (C₃H₉O⁺ • 7H₂O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.9	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy change calculated or estimated
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy change calculated or estimated

References

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

Bomse and Beauchamp, 1981
Bomse, D.S.; Beauchamp, J.L., Slow Multiphoton Excitation as a Probe of Bimolecular and Unimolecular Reaction Energetics. Multiphoton Dissociation of Proton-Bound Alcohol Dimers, J. Am. Chem. Soc., 1981, 103, 12, 3292, https://doi.org/10.1021/ja00402a011 . [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]

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]

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]

Beggs and Field, 1971
Beggs, D.P.; Field, F.H., Reversible Reactions of Gas Phase Ions. II. Propane-Water System, J. Am. Chem. Soc., 1971, 93, 7, 1576, https://doi.org/10.1021/ja00736a002 . [all data]

Notes

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Symbols used in this document:

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions

Δ_rS° Entropy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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