Di-tert-Butyl ether

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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-86.3 ± 0.2kcal/molCcrSteele, Chirico, et al., 1996 
Δfgas-86.52 ± 0.37kcal/molCcbFenwick, Harrop, et al., 1975 
Δfgas-86.50 ± 0.31kcal/molCcbSmutny and Bondi, 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -87.1 ± 0.3 kcal/mol; Heat of combustion corrected for pressure

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-95.23 ± 0.17kcal/molCcrSteele, Chirico, et al., 1996ALS
Δfliquid-95.51 ± 0.27kcal/molCcbFenwick, Harrop, et al., 1975ALS
Δfliquid-96.1kcal/molCcbSmutny and Bondi, 1961Heat of combustion corrected for pressure; ALS
Quantity Value Units Method Reference Comment
Δcliquid-1272.01 ± 0.15kcal/molCcrSteele, Chirico, et al., 1996Corresponding Δfliquid = -95.232 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-1271.74kcal/molCcbFenwick, Harrop, et al., 1975Corresponding Δfliquid = -95.507 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-1271.1 ± 0.25kcal/molCcbSmutny and Bondi, 1961Heat of combustion corrected for pressure; Corresponding Δfliquid = -96.1 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
65.99298.15Fenwick, Harrop, et al., 1975, 2DH

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil379.9KN/AErickson and Ashton, 1941Uncertainty assigned by TRC = 0.8 K; TRC
Quantity Value Units Method Reference Comment
Tc555.KN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc23.93atmN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 1.48 atm; from extraploation of obs. vapor pressures to Tc; TRC
Quantity Value Units Method Reference Comment
ρc1.995mol/lN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 0.092 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap9.01 ± 0.07kcal/molEBSteele, Chirico, et al., 1996Based on data from 290. to 386. K.; AC
Δvap8.89kcal/molN/AAmbrose, Ellender, et al., 1976Based on data from 289. to 382. K.; AC
Δvap9.0 ± 0.2kcal/molCFenwick, Harrop, et al., 1975ALS
Δvap8.99 ± 0.02kcal/molCFenwick, Harrop, et al., 1975AC
Δvap9.0kcal/molVSmutny and Bondi, 1961Heat of combustion corrected for pressure; ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.91304.AStephenson and Malanowski, 1987Based on data from 289. to 382. K. See also Ambrose, Ellender, et al., 1976.; AC
9.25292.AStephenson and Malanowski, 1987Based on data from 277. to 382. K. See also Smutny and Bondi, 1961.; AC
7.55380.N/AAmbrose, Ellender, et al., 1976Based on data from 289. to 382. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
277. to 382.3.708771157.714-70.097Smutny and Bondi, 1961Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
IE (evaluated)8.88 ± 0.06eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)212.1kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity205.5kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.81PEBrown, 1975LLK
8.94 ± 0.01PECocksey, Eland, et al., 1971LLK

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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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Mass 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 D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number 60540

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References

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

Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K., Thermodynamic properties and ideal-gas enthalpies of formation for butyl vinyl ether, 1,2-dimethoxyethane, methyl glycolate, bicyclo[2.2.1]hept-2-ene, 5-vinylbicyclo[2.2.1]hept-2-ene, trans-azobenzene, butyl acrylate, di-tert-butyl ether, and hexane-1,6-diol, J. Chem. Eng. Data, 1996, 41, 1285-1302. [all data]

Fenwick, Harrop, et al., 1975
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 41. Enthalpies of formation of eight ethers, J. Chem. Thermodyn., 1975, 7, 943-954. [all data]

Smutny and Bondi, 1961
Smutny, E.J.; Bondi, A., Di-t-butyl ether: Strain energy and physical properties, J. Phys. Chem., 1961, 65, 546-550. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Fenwick, Harrop, et al., 1975, 2
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 41. Enthalpies of formation of eight ethers, J. Chem. Thermodynam., 1975, 7, 944-954. [all data]

Erickson and Ashton, 1941
Erickson, J.L.E.; Ashton, W.H., Di-tertiary Butyl Ether, J. Am. Chem. Soc., 1941, 63, 1769. [all data]

Ambrose, Ellender, et al., 1976
Ambrose, D.; Ellender, J.H.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XLIII. Vapour pressures of some ethers, The Journal of Chemical Thermodynamics, 1976, 8, 2, 165-178, https://doi.org/10.1016/0021-9614(76)90090-2 . [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]

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]

Brown, 1975
Brown, R.S., A photoelectron investigation of the peroxide bond, Can. J. Chem., 1975, 53, 3439. [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]


Notes

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