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Di-tert-butyl peroxide

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Gas phase thermochemistry data

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

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.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-81.45kcal/molN/ADiogo, Minas da Piedade, et al., 1995Value computed using «DELTA»fHliquid° value of -380.8±2.0 kj/mol from Diogo, Minas da Piedade, et al., 1995 and «DELTA»vapH° value of 40.0 kj/mol from Baker, Littlefair, et al., 1965.; DRB
Deltafgas-82.0kcal/molCcbIslam, 1980ALS
Deltafgas-81.5kcal/molCcbBaker, Littlefair, et al., 1965ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
37.765200.Diogo H.P., 1995GT
52.395298.15
52.658300.
66.154400.
78.255500.
88.956600.
98.258700.
106.16800.
112.65900.
117.741000.

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
Deltafliquid-91.01 ± 0.48kcal/molCcbDiogo, Minas da Piedade, et al., 1995 
Deltafliquid-91.9kcal/molCcbIslam, 1980 
Deltafliquid-91.1kcal/molCcbBaker, Littlefair, et al., 1965 
Quantity Value Units Method Reference Comment
Deltacliquid-1276.2 ± 0.38kcal/molCcbDiogo, Minas da Piedade, et al., 1995Corresponding «DELTA»fliquid = -91.01 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-1275.4kcal/molCcbIslam, 1980Corresponding «DELTA»fliquid = -91.8 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-1276.2 ± 0.2kcal/molCcbBaker, Littlefair, et al., 1965Corresponding «DELTA»fliquid = -91.0 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-1275.0kcal/molCcbVaughan, 1951Corresponding «DELTA»fliquid = -92.2 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-1273.kcal/molCcbRaley, Rust, et al., 1948Corresponding «DELTA»fliquid = -94. kcal/mol (simple calculation by NIST; no Washburn corrections)

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil382.7KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Deltavap9.5 ± 0.7kcal/molAVGN/AAverage of 9 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.84333.N/ADiogo H.P., 1995Based on data from 308. - 358. K.; AC
7.65261.AStephenson and Malanowski, 1987Based on data from 246. - 311. K. See also Indritz, Stone, et al., 1978.; AC
7.41288.AStephenson and Malanowski, 1987Based on data from 273. - 384. K. See also Egerton, Emte, et al., 1951.; AC
7.420253.VEgerton, Emte, et al., 1951ALS

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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman

Ionization energy determinations

IE (eV) Method Reference Comment
8.78PECoughlin, Brown, et al., 1979Vertical value; LLK
8.78PEBatich and Adam, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H9O2+9.72C4H9EIHolmes, Lossing, et al., 1991LL

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, References, Notes

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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Additional Data

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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, 1990.
NIST MS number 119048

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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.

Diogo, Minas da Piedade, et al., 1995
Diogo, H.P.; Minas da Piedade, M.E.; Simoes, J.A.M.; Nagano, Y., Standard enthalpy of formation and enthalpy of vaporization of di-1,1-dimethylethyl perioxide. Re-evaluation of the standard enthalpy of formation of the di-1,1-dimethylethoxy radical, J. Chem. Thermodyn., 1995, 27, 597-604. [all data]

Baker, Littlefair, et al., 1965
Baker, G.; Littlefair, J.H.; Shaw, R.; Thynne, J.C.J., 1286. The heats of formation of dimethyl, diethyl, and di-t-butyl peroxide, J. Chem. Soc., 1965, 6970-6972. [all data]

Islam, 1980
Islam, T.S.A., Heats of combustion of di-tert-butyl and di-tert-amyl peroxides and their RO-OR bond dissociation energies, Dacca Univ. Stud., Part B, 1980, 28, 1-4. [all data]

Diogo H.P., 1995
Diogo H.P., Standard enthalpy of formation and enthalpy of vaporization of di-1,1-dimethyl peroxide. Reevaluation of the standard enthalpy of formation of the di-1,1-dimethylethoxy radical, J. Chem. Thermodyn., 1995, 27, 597-604. [all data]

Vaughan, 1951
Vaughan, W.E., General discussion (communicated), Discuss. Faraday Soc., 1951, 10, 330. [all data]

Raley, Rust, et al., 1948
Raley, J.H.; Rust, F.F.; Vaughan, W.E., Decompositions of Di-t-alkyl peroxides. I. Kinetics, J. Am. Chem. Soc., 1948, 70, 88-94. [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]

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]

Indritz, Stone, et al., 1978
Indritz, Doren; Stone, Jack; Williams, Frederick, Vapor pressure of di-tert-butyl peroxide, J. Chem. Eng. Data, 1978, 23, 1, 6-7, https://doi.org/10.1021/je60076a002 . [all data]

Egerton, Emte, et al., 1951
Egerton, A.C.; Emte, W.; Minkoff, G.J., Some properties of organic peroxides, Faraday Discuss. Chem. Soc., 1951, 10, 278. [all data]

Coughlin, Brown, et al., 1979
Coughlin, D.J.; Brown, R.S.; Salomon, R.G., The prostaglandin endoperoxide nucleus and related bicyclic peroxides. Synthetic and spectroscopic studies, J. Am. Chem. Soc., 1979, 101, 1533. [all data]

Batich and Adam, 1974
Batich, C.; Adam, W., The photoelectron spectra of alkylperoxides, Tetrahedron Lett., 1974, 1467. [all data]

Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., Heats of formation of oxygen-containing organic free radicals from appearance energy measurements, J. Am. Chem. Soc., 1991, 113, 9723. [all data]


Notes

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