Amylene hydrate

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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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-78.70kcal/molN/AChao and Rossini, 1965Value computed using ΔfHliquid° value of -379.5±0.54 kj/mol from Chao and Rossini, 1965 and ΔvapH° value of 50.17 kj/mol from missing citation.; DRB
Quantity Value Units Method Reference Comment
gas86.7 ± 1.6cal/mol*KN/AWilhoit R.C., 1973Other third-law value of entropy at 298.15 K is 366.85 J/mol*K [ Stull D.R., 1969].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
40.08 ± 0.99381.35Stromsoe 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 4.14 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%.; GT
40.30 ± 0.99384.65
40.49 ± 0.99387.45
41.07 ± 0.99396.05
41.21 ± 0.99398.05
43.10 ± 0.99425.95
46.43 ± 0.99475.25
49.52 ± 0.99520.85
53.25 ± 0.99576.05

Condensed 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-90.71 ± 0.13kcal/molCcbChao and Rossini, 1965ALS
Quantity Value Units Method Reference Comment
Δcliquid-789.45 ± 0.11kcal/molCcbChao and Rossini, 1965Corresponding Δfliquid = -90.70 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid54.80cal/mol*KN/AParks, Huffman, et al., 1933Extrapolation below 90 K, 46.78 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
59.070298.15Piekarski and Somsen, 1988DH
59.479298.15Benson and D'Arcy, 1986DH
59.479298.15Benson and D'Arcy, 1986, 2DH
59.11298.15D'Aprano, DeLisi, et al., 1983Data given at 288 and 298 K.; DH
58.351294.4Parks, Huffman, et al., 1933T = 92 to 294 K. Value is unsmoothed experimental datum.; DH

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 compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C5H12O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.8PEPeel and Willett, 1975LLK
10.16 ± 0.03PEPeel and Willett, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H7O+9.83C2H5EIHolmes, Lossing, et al., 1988LL
C3H7O+9.80C2H5EILossing, 1977LLK
C3H7O+10.0C2H5EIHarrison, Ivko, et al., 1966RDSH
C4H9O+9.89CH3EILossing, 1977LLK

De-protonation reactions

C5H11O- + Hydrogen cation = Amylene hydrate

By formula: C5H11O- + H+ = C5H12O

Quantity Value Units Method Reference Comment
Δr373.1 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr373.0 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr366.5 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr366.4 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

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.

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]

Wilhoit R.C., 1973
Wilhoit R.C., Physical and thermodynamic properties of aliphatic alcohols, J. Phys. Chem. Ref. Data, 1973, 2, Suppl. 1, 1-420. [all data]

Stull D.R., 1969
Stull D.R., Jr., The Chemical Thermodynamics of Organic Compounds. Wiley, New York, 1969. [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]

Parks, Huffman, et al., 1933
Parks, G.S.; Huffman, H.M.; Barmore, M., Thermal data on organic compounds. XI. The heat capacities, entropies and free energies of ten compounds containing oxygen or nitrogen. J. Am. Chem. Soc., 1933, 55, 2733-2740. [all data]

Piekarski and Somsen, 1988
Piekarski, H.; Somsen, G., Heat capacities and volumes of mixtures of N,N-dimethylformamide with isobutanol, sec-butanol and t-pentanol, J. Chem. Soc., Faraday Trans. 1, 1988, 84(2), 529-537. [all data]

Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J., Excess isobaric heat capacities of some binary mixtures: (a C5-alkanol + n-heptane) at 298.15 K, J. Chem. Thermodynam., 1986, 18, 493-498. [all data]

Benson and D'Arcy, 1986, 2
Benson, G.C.; D'Arcy, P.J., Heat capacities of binary mixtures of n-dodecane with hexane isomers, Thermochim. Acta, 1986, 102, 75-81. [all data]

D'Aprano, DeLisi, et al., 1983
D'Aprano, A.; DeLisi, R.; Donato, D.I., Thermodynamics of binary mixtures: volumes, heat capacities, and dilution enthalpies for the n-pentanol + 2-methyl-2-butanol system, J. Solution Chem., 1983, 12, 383-400. [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, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; Maccoll, A., Heats of formation of alkyl radicals from appearance energies, J. Am. Chem. Soc., 1988, 110, 7339. [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]

Harrison, Ivko, et al., 1966
Harrison, A.G.; Ivko, A.; Van Raalte, D., Energetics of formation of some oxygenated ions and the proton affinities of carbonyl compounds, Can. J. Chem., 1966, 44, 1625. [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]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [all data]


Notes

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