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Butane, 2,2,3,3-tetramethyl-

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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.
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-54.06kcal/molN/AGood, 1972Value computed using «DELTA»fHsolid° value of -269.1±1.2 kj/mol from Good, 1972 and «DELTA»subH° value of 42.9 kj/mol from Prosen and Rossini, 1945.; DRB
Deltafgas-53.99 ± 0.46kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
gas93.05 ± 0.30cal/mol*KN/AScott D.W., 1952GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
31.040200.Scott D.W., 1974Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a good agreement with experimental data available for alkanes. However, large uncertainties could be expected at high temperatures.; GT
41.260273.15
44.7 ± 0.1298.15
45.000300.
58.320400.
70.210500.
80.600600.
89.699700.
97.801800.
104.90900.
111.201000.
116.801100.
121.801200.
126.001300.
130.001400.
134.001500.

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
Deltafsolid-64.32 ± 0.28kcal/molCcbGood, 1972ALS
Deltafsolid-64.24 ± 0.46kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Deltacsolid-1302.93 ± 0.26kcal/molCcbGood, 1972Corresponding «DELTA»fsolid = -64.31 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-1303.03 ± 0.44kcal/molCcbProsen and Rossini, 1945Corresponding «DELTA»fsolid = -64.21 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar65.430cal/mol*KN/AScott, Douslin, et al., 1952DH
solid,1 bar61.40cal/mol*KN/AParks, Huffman, et al., 1930Extrapolation below 90 K, 64.68 J/mol*K.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
57.271301.60Scott, Douslin, et al., 1952T = 12 to 374 K. Value is unsmoothed experimental datum.; DH
55.50295.4Parks, Huffman, et al., 1930T = 89 to 295 K. Value is unsmoothed experimental datum.; DH

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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil379.6 ± 0.5KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus374. ± 3.KAVGN/AAverage of 20 out of 21 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple373.97KN/AScott, Douslin, et al., 1952, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.07 K; TRC
Quantity Value Units Method Reference Comment
Deltavap10.26kcal/molN/AMajer and Svoboda, 1985 
Deltavap10.26kcal/molCOsborne and Ginnings, 1947ALS
Quantity Value Units Method Reference Comment
Deltasub10.365 ± 0.050kcal/molVScott, Douslin, et al., 1952ALS
Deltasub10.4 ± 0.05kcal/molN/AScott, Douslin, et al., 1952Based on data from 273. - 338. K. See also Cox and Pilcher, 1970.; AC
Deltasub10.3 ± 0.2kcal/molCOsborne and Ginnings, 1947, 2AC
Deltasub10.3kcal/molN/AProsen and Rossini, 1945DRB

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
379.71.01Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
79.6383.AStephenson and Malanowski, 1987Based on data from 377. - 390. 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
273. - 338.5.077641724.764-38.383Scott, Douslin, et al., 1952, 3Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
10.4301.N/AStephenson and Malanowski, 1987Based on data from 286. - 377. K.; AC
13.4263. - 279.A,MGLinder, 1930AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.80373.9Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
3.133152.5Domalski and Hearing, 1996CAL
4.818373.9

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.4780152.5crystaline, IIcrystaline, IScott, Douslin, et al., 1952DH
1.802373.9crystaline, IliquidScott, Douslin, et al., 1952DH
0.4799148.1crystaline, IIcrystaline, IParks, Huffman, et al., 1930DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
3.133152.5crystaline, IIcrystaline, IScott, Douslin, et al., 1952DH
4.821373.9crystaline, IliquidScott, Douslin, et al., 1952DH
3.241148.1crystaline, IIcrystaline, IParks, Huffman, et al., 1930DH

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:


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

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

Octane = Butane, 2,2,3,3-tetramethyl-

By formula: C8H18 = C8H18

Quantity Value Units Method Reference Comment
Deltar-4.50 ± 0.38kcal/molCisoProsen and Rossini, 1945, 2liquid phase; Calculated from «DELTA»Hc

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.00026 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
IE (evaluated)9.8eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.79ESTLuo and Pacey, 1992LL
9.8PESzepes, Koranyi, et al., 1981LLK
10.37PEKimura, Katsumata, et al., 1981LLK
10.2 ± 0.05PESzepes, Koranyi, et al., 1981Vertical value; LLK

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 NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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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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.
NIST MS number 1735

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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.

Good, 1972
Good, W.D., The enthalpies of combustion and formation of n-octane and 2,2,3,3-tetramethylbutane, J. Chem. Thermodyn., 1972, 4, 709-714. [all data]

Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D., Heats of combustion and formation of the paraffin hydrocarbons at 25° C, J. Res. NBS, 1945, 263-267. [all data]

Scott D.W., 1952
Scott D.W., 2,2,3,3-Tetramethylbutane: heat capacity, heats of transition, fusion and sublimation, vapor pressure, entropy and thermodynamic functions, J. Am. Chem. Soc., 1952, 74, 883-887. [all data]

Scott D.W., 1974
Scott D.W., Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]

Scott D.W., 1974, 2
Scott D.W., Correlation of the chemical thermodynamic properties of alkane hydrocarbons, J. Chem. Phys., 1974, 60, 3144-3165. [all data]

Scott, Douslin, et al., 1952
Scott, D.W.; Douslin, D.R.; Gross, M.E.; Oliver, G.D.; Huffman, H.M., 2,2,3,3-Tetramethylbutane: Heat capacity, heats of transition, fusion and sublimation, vapor pressure, entropy and thermodynamic functions, J. Am. Chem. Soc., 1952, 74, 883-887. [all data]

Parks, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B., Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1032-1041. [all data]

Scott, Douslin, et al., 1952, 2
Scott, D.W.; Douslin, D.R.; Gross, M.E.; Oliver, G.D.; Huffman, H.M., 2,2,3,3-Tetramethylbutane: Heat Caqpacity, Heats of Transition, Fusion and Sublimation, Vapor Pressure, Entropy and Thermodynamic Functions, J. Am. Chem. Soc., 1952, 74, 883. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Osborne and Ginnings, 1947
Osborne, N.S.; Ginnings, D.C., Measurements of heat of vaporization and heat capacity of a number of hydrocarbons, J. Res. NBS, 1947, 39, 453-477. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Osborne and Ginnings, 1947, 2
Osborne, Nathan S.; Ginnings, Defoe C., Measurements of heat of vaporization and heat capacity of a number of hydrocarbons, J. RES. NATL. BUR. STAN., 1947, 39, 5, 453-17, https://doi.org/10.6028/jres.039.031 . [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]

Scott, Douslin, et al., 1952, 3
Scott, D.W.; Douslin, D.R.; Gross, M.E.; Oliver, G.D.; Huffman, H.M., 2,2,3,3-Tetramethylbutane: Heat Capacity, Heats of Transition, Fusion and Sublimation, Vapor Pressure, Entropy and Thermodynamic Functions, J. Am. Chem. Soc., 1952, 74, 4, 883-886, https://doi.org/10.1021/ja01124a007 . [all data]

Linder, 1930
Linder, E.G., Vapor Pressures of Some Hydrocarbons, J. Phys. Chem., 1930, 35, 2, 531-535, https://doi.org/10.1021/j150320a010 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D., Heats of isomerization of the 18 octanes, J. Res. NBS, 1945, 34, 163-174. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Szepes, Koranyi, et al., 1981
Szepes, L.; Koranyi, T.; Naray-Szabo, G.; Modelli, A.; Distefano, G., Ultraviolet photoelectron spectra of group IV hexamethyl derivatives containing a metal-metal bond, J. Organomet. Chem., 1981, 217, 35. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]


Notes

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