2,2,3,3,4,4,4-Heptafluoro-butanol

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas  CmAndreevskii and Antonova, 1982uncertain value: -1718. kJ/mol

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfliquid-1781.9 ± 6.3kJ/molCcbKolesov, Ivanov, et al., 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1759. ± 6.3 kJ/mol; hf298_gas[kcal/mol]=-415.79±1.89; Kolesov and Kozina, 1986
Quantity Value Units Method Reference Comment
Δcliquid-1474. ± 6.3kJ/molCcbKolesov, Ivanov, et al., 1971hf298_gas[kcal/mol]=-415.79±1.89; Kolesov and Kozina, 1986

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil369.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil369. to 370.KN/AFarchan Laboratories, 1990BS
Tboil368. to 369.6KN/APCR Inc., 1990BS
Tboil368.2KN/AWeast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
43.6286.A,MMStephenson and Malanowski, 1987Based on data from 273. to 298. K. See also Dykyj, 1971 and Meeks and Goldfarb, 1967.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
273. to 297.90.81678220.148-196.864Meeks and Goldfarb, 1967, 2Coefficents calculated by NIST from author's data.

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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H2F7O- + Hydrogen cation = 2,2,3,3,4,4,4-Heptafluoro-butanol

By formula: C4H2F7O- + H+ = C4H3F7O

Quantity Value Units Method Reference Comment
Δr1465. ± 26.kJ/molG+TSDawson and Jennings, 1977gas phase; Between (CF3)2CHOH, CF3CH2OH; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr1437. ± 25.kJ/molIMRBDawson and Jennings, 1977gas phase; Between (CF3)2CHOH, CF3CH2OH; value altered from reference due to change in acidity scale

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
11.20PEKoppel, Molder, et al., 1983LBLHLM

De-protonation reactions

C4H2F7O- + Hydrogen cation = 2,2,3,3,4,4,4-Heptafluoro-butanol

By formula: C4H2F7O- + H+ = C4H3F7O

Quantity Value Units Method Reference Comment
Δr1465. ± 26.kJ/molG+TSDawson and Jennings, 1977gas phase; Between (CF3)2CHOH, CF3CH2OH; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1437. ± 25.kJ/molIMRBDawson and Jennings, 1977gas phase; Between (CF3)2CHOH, CF3CH2OH; value altered from reference due to change in acidity scale; B

IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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

Spectrum

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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1994
NIST MS number 133587

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

Andreevskii and Antonova, 1982
Andreevskii, D.N.; Antonova, Z.A., Development of an increment scheme for calculating the thermodynamic properties of organic polyfluoro compounds, J. Appl. Chem. USSR, 1982, 55, 582-587. [all data]

Kolesov, Ivanov, et al., 1971
Kolesov, V.P.; Ivanov, L.S.; Shtekher, S.M., Standard enthalpy of formation of 2,2,3,3,4,4,4-heptafluorobutanol and the approximate calculation of enthalpies of formation of some fluorinated alcohols, Russ. J. Phys. Chem. (Engl. Transl.), 1971, 45, 554. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]

Kolesov and Kozina, 1986
Kolesov, V.P.; Kozina, M.P., Thermochemistry of organic and organohalogen compounds, Russ. Chem. Rev., 1986, 55, 912. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [all data]

Meeks and Goldfarb, 1967
Meeks, Alan C.; Goldfarb, Ivan J., Vapor pressure of fluoroalcohols, J. Chem. Eng. Data, 1967, 12, 2, 196-196, https://doi.org/10.1021/je60033a010 . [all data]

Meeks and Goldfarb, 1967, 2
Meeks, A.C.; Goldfarb, I.J., Vapor Pressure of Fluoroalcohols, J. Chem. Eng. Data, 1967, 12, 2, 196, https://doi.org/10.1021/je60033a010 . [all data]

Dawson and Jennings, 1977
Dawson, J.H.J.; Jennings, K.R., Relative gas phase acidities of some fluoroalcohols, Int. J. Mass Spectrom. Ion Phys., 1977, 25, 47. [all data]

Koppel, Molder, et al., 1983
Koppel, I.A.; Molder, U.H.; Pikver, R.J., Photoelectron spectra of molecules. I. Alcohols, Org. React. Tartu, 1983, 20, 45. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References