1-Propanol, 2-methyl-

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Gas phase 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-283.8 ± 0.9kJ/molEqkConnett, 1975Heat of dehydrogenation; ALS
Δfgas-282.9kJ/molN/AChao and Rossini, 1965Value computed using ΔfHliquid° value of -333.6±0.6 kj/mol from Chao and Rossini, 1965 and ΔvapH° value of 50.7 kj/mol from Skinner and Snelson, 1960.; DRB
Δfgas-284. ± 1.5kJ/molCcbSkinner and Snelson, 1960ALS
Quantity Value Units Method Reference Comment
gas350.0J/mol*KN/ACounsell J.F., 1968GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
133.74379.99Stromsoe E., 1970Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1*(a+bT). This expression approximates the experimental values with the average deviation of 0.71 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%. Please also see Counsell J.F., 1970.; GT
134.34381.23
140.10 ± 0.71390.55
141.76 ± 0.71397.65
139.55400.03
143.92 ± 0.71406.95
146.25 ± 0.71416.95
147.91 ± 0.71424.05
146.35425.01
152.05 ± 0.71441.85
152.97450.06
154.24 ± 0.71451.25
159.62 ± 0.71474.35
158.94475.09
160.41 ± 0.71477.75
165.96 ± 0.71501.55
171.62 ± 0.71525.85
176.39 ± 0.71546.35
184.92 ± 0.71582.95
189.48 ± 0.71602.55

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
LL - Sharon G. Lias and Joel F. Liebman
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

Quantity Value Units Method Reference Comment
IE (evaluated)10.02 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)793.7kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity762.2kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.02 ± 0.05PIPECOShao, Baer, et al., 1988LL
10.11 ± 0.07EIBowen and Maccoll, 1984LBLHLM
10.12 ± 0.04EIHolmes, Fingas, et al., 1981LLK
10.09 ± 0.02PECocksey, Eland, et al., 1971LLK
10.47 ± 0.03PEPeel and Willett, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH5O+10.43 ± 0.03C3H5PIPECOShao, Baer, et al., 1988LL
CH5O+10.54 ± 0.05CH2CHCH2EIHolmes and Lossing, 1984LBLHLM
C3H6+11.00 ± 0.03CH3OHPIPECOShao, Baer, et al., 1988LL
C3H7+11.28 ± 0.05CH2OHPIPECOShao, Baer, et al., 1988LL
C4H8+10.33 ± 0.03H2OPIPECOShao, Baer, et al., 1988LL

De-protonation reactions

C4H9O- + Hydrogen cation = 1-Propanol, 2-methyl-

By formula: C4H9O- + H+ = C4H10O

Quantity Value Units Method Reference Comment
Δr1567. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1568. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1539. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1540. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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.

Connett, 1975
Connett, J.E., Chemical equilibria 6. Measurement of equilibrium constants for the dehydrogenation of 2-methylpropan-1-ol by a vapour-flow technique, J. Chem. Thermodyn., 1975, 7, 1159-1162. [all data]

Chao and Rossini, 1965
Chao, J.; Rossini, F.D., Heats of combustion, formation, and isomerization of nineteen alkanols, J. Chem. Eng. Data, 1965, 10, 374-379. [all data]

Skinner and Snelson, 1960
Skinner, H.A.; Snelson, A., The heats of combustion of the four isomeric butyl alcohols, Trans. Faraday Soc., 1960, 56, 1776-1783. [all data]

Counsell J.F., 1968
Counsell J.F., Thermodynamic properties of organic oxygen compounds. Part XIX. Low-temperature heat capacity and entropy of propan-1-ol, 2-methylpropan-1-ol, and pentan-1-ol, J. Chem. Soc. A, 1968, 1819-1823. [all data]

Stromsoe E., 1970
Stromsoe E., Heat capacity of alcohol vapors at atmospheric pressure, J. Chem. Eng. Data, 1970, 15, 286-290. [all data]

Counsell J.F., 1970
Counsell J.F., Thermodynamic properties of organic oxygen compounds. 24. Vapor heat capacities and enthalpies of vaporization of ethanol, 2-methyl-1-propanol, and 1-pentanol, J. Chem. Thermodyn., 1970, 2, 367-372. [all data]

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]

Shao, Baer, et al., 1988
Shao, J.D.; Baer, T.; Lewis, D.K., Dissociation dynamics of energy-selected ion-dipole complexes. 2. Butyl alcohol ions, J. Phys. Chem., 1988, 92, 5123. [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]

Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations, Can. J. Chem., 1981, 59, 80. [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]

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]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [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]

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]


Notes

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