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Isopropyl Alcohol

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Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
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

View reactions leading to C3H8O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.17 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)189.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity182.3kcal/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
190. ± 1.Cao and Holmes, 2001MM

Ionization energy determinations

IE (eV) Method Reference Comment
10.15 ± 0.07EIBowen and Maccoll, 1984LBLHLM
10.10 ± 0.02PIPotapov and Sorokin, 1972LLK
10.29 ± 0.02PECocksey, Eland, et al., 1971LLK
10.18PEDewar and Worley, 1969RDSH
10.12 ± 0.03PIRefaey and Chupka, 1968RDSH
10.15 ± 0.05PIWatanabe, 1957RDSH
10.44PEBenoit and Harrison, 1977Vertical value; LLK
10.49 ± 0.03PEPeel and Willett, 1975Vertical value; LLK
10.42PERobin and Kuebler, 1973Vertical value; LLK
10.36PEKatsumata, Iwai, et al., 1973Vertical value; LLK
10.42PEBaker, Betteridge, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+30.2 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
CH3O+12.5?EIFriedman, Long, et al., 1957RDSH
C2H3+14.6?EIFriedman, Long, et al., 1957RDSH
C2H4O+10.27 ± 0.09CH4EIBowen and Maccoll, 1984LBLHLM
C2H4O+10.26CH4EIHolmes, Burgers, et al., 1982LBLHLM
C2H4O+10.23 ± 0.02CH4PIPotapov and Sorokin, 1972LLK
C2H4O+10.27 ± 0.03CH4PIRefaey and Chupka, 1968RDSH
C2H5O+10.20 ± 0.08CH3EIBowen and Maccoll, 1984LBLHLM
C2H5O+10.26CH3EILossing, 1977LLK
C2H5O+10.40 ± 0.03CH3PIPotapov and Sorokin, 1972LLK
C2H5O+10.70CH3EIHaney and Franklin, 1969RDSH
C2H5O+10.40CH3PIRefaey and Chupka, 1968RDSH
C3H6+~12.0 ± 0.9H2OEIBowen and Maccoll, 1984LBLHLM
C3H6+~12.0H2OPIRefaey and Chupka, 1968RDSH
C3H7+11.6OHPIRefaey and Chupka, 1968RDSH
C3H7O+<=10.48 ± 0.08HEIBowen and Maccoll, 1984LBLHLM
C3H7O+<=10.48HEILossing, 1977LLK
C3H7O+10.3 ± 0.5HPIPotapov and Sorokin, 1972LLK
C3H7O+10.6HPIRefaey and Chupka, 1968RDSH
C3H7O+11.85HEILambdin, Tuffly, et al., 1959RDSH

De-protonation reactions

C3H7O- + Hydrogen cation = Isopropyl Alcohol

By formula: C3H7O- + H+ = C3H8O

Quantity Value Units Method Reference Comment
Deltar375.1 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase; B
Deltar375.4 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar376.7 ± 1.0kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
Deltar375.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Deltar368.5 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase; B
Deltar368.8 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar369.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

References

Go To: Top, 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.

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]

Cao and Holmes, 2001
Cao, J.; Holmes, J.L., Determination of the proton affinities of secondary alcohols from the dissocation of proton-bound molecular trios, European J. Mass Spectrom., 2001, 7, 243-247. [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]

Potapov and Sorokin, 1972
Potapov, V.K.; Sorokin, V.V., Kinetic energies of products of dissociative photoionization of molecules. I. Aliphatic ketones and alcohols, Khim. Vys. Energ., 1972, 6, 387. [all data]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Refaey and Chupka, 1968
Refaey, K.M.A.; Chupka, W.A., Photoionization of the lower aliphatic alcohols with mass analysis, J. Chem. Phys., 1968, 48, 5205. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Peel and Willett, 1975
Peel, J.B.; Willett, G.D., Photoelectron spectroscopic studies of the higher alcohols, Aust. J. Chem., 1975, 28, 2357. [all data]

Robin and Kuebler, 1973
Robin, M.B.; Kuebler, N.A., Excited electronic states of the simple alcohols, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 13. [all data]

Katsumata, Iwai, et al., 1973
Katsumata, S.; Iwai, T.; Kimura, K., Photoelectron spectra and sum rule consideration. Higher alkyl amines and alcohols, Bull. Chem. Soc. Jpn., 1973, 46, 3391. [all data]

Baker, Betteridge, et al., 1971
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E., Application of photoelectron spectrometry to pesticide analysis. II.Photoelectron spectra of hydroxy-, and halo-alkanes and halohydrins, Anal. Chem., 1971, 43, 375. [all data]

Olmsted, Street, et al., 1964
Olmsted, J., III; Street, K., Jr.; Newton, A.S., Excess-kinetic-energy ions in organic mass spectra, J. Chem. Phys., 1964, 40, 2114. [all data]

Friedman, Long, et al., 1957
Friedman, L.; Long, F.A.; Wolfsberg, M., Study of the mass spectra of the lower aliphatic alcohols, J. Chem. Phys., 1957, 27, 613. [all data]

Holmes, Burgers, et al., 1982
Holmes, J.L.; Burgers, P.C.; Mollah, Y.A., Alkane elimination from ionized alkanols, Org. Mass Spectrom., 1982, 17, 127. [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]

Haney and Franklin, 1969
Haney, M.A.; Franklin, J.L., Excess energies in mass spectra of some oxygen-containing organic compounds, J. Chem. Soc. Faraday Trans., 1969, 65, 1794. [all data]

Lambdin, Tuffly, et al., 1959
Lambdin, W.J.; Tuffly, B.L.; Yarborough, V.A., Appearance potentials as obtained with an analytical mass spectrometer, Appl. Spectry., 1959, 13, 71. [all data]

Ramond, Davico, et al., 2000
Ramond, T.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J. Chem. Phys., 2000, 112, 3, 1158-1169, https://doi.org/10.1063/1.480767 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

DeTuri and Ervin, 1999
DeTuri, V.F.; Ervin, K.M., Competitive threshold collision-induced dissociation: Gas-phase acidities and bond dissociation energies for a series of alcohols, J. Phys. Chem. A, 1999, 103, 35, 6911-6920, https://doi.org/10.1021/jp991459m . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]


Notes

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