Pentane, 2,2,4,4-tetramethyl-
- Formula: C9H20
- Molecular weight: 128.2551
- IUPAC Standard InChIKey: GUMULFRCHLJNDY-UHFFFAOYSA-N
- CAS Registry Number: 1070-87-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Di-tert-Butylmethane; 2,2,4,4-Tetramethylpentane
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Phase change data
Go To: Top, 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:
BS - Robert L. Brown and Stephen E. Stein
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 395.4 ± 0.7 | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 207. ± 1. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 206.61 | K | N/A | Finke, Messerly, et al., 1976 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 574.6 ± 0.5 | K | N/A | Daubert, 1996 | |
Tc | 574.65 | K | N/A | Ambrose and Townsend, 1968 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 24.6 ± 0.4 | atm | N/A | Daubert, 1996 | |
Pc | 24.53 | atm | N/A | Ambrose and Townsend, 1968 | Uncertainty assigned by TRC = 0.099 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 9.214 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 9.20 ± 0.02 | kcal/mol | C | Fuchs, Peacock, et al., 1982 | AC |
ΔvapH° | 9.21 ± 0.07 | kcal/mol | C | Fuchs and Peacock, 1979 | ALS |
ΔvapH° | 9.20 ± 0.07 | kcal/mol | GCC | Fuchs and Peacock, 1979 | AC |
ΔvapH° | 9.13 | kcal/mol | N/A | Reid, 1972 | See also Labbauf, Greenshields, et al., 1961.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.770 | 395.5 | N/A | Majer and Svoboda, 1985 | |
8.89 | 328. | A | Stephenson and Malanowski, 1987 | Based on data from 313. to 397. K. See also Forziati, Norris, et al., 1949.; AC |
8.72 | 346. | EB | Smith, 1941 | Based on data from 331. to 375. K. See also Boublik, Fried, et al., 1984.; AC |
8.32 | 390. | N/A | Smith, 1941 | Based on data from 375. to 422. 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 |
---|---|---|---|---|---|
316.11 to 396.42 | 3.92391 | 1329.863 | -56.52 | Forziati, Norris, et al., 1949, 2 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.3289 | 206.61 | Finke, Messerly, et al., 1976, 2 | DH |
2.33 | 206.7 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.27 | 206.61 | Finke, Messerly, et al., 1976, 2 | DH |
IR Spectrum
Go To: Top, Phase change data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Download spectrum in JCAMP-DX format.
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 |
Mass spectrum (electron ionization)
Go To: Top, Phase change 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
View image of digitized spectrum (can be printed in landscape orientation).
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 | Japan AIST/NIMC Database- Spectrum MS-NW-4579 |
NIST MS number | 227624 |
References
Go To: Top, Phase change 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.
Finke, Messerly, et al., 1976
Finke, H.L.; Messerly, J.F.; Douslin, D.R.,
Low-Temp. Thermal Quantities for Five Alkyl-Substituted Pentanes,
J. Chem. Thermodyn., 1976, 8, 965. [all data]
Daubert, 1996
Daubert, T.E.,
Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes,
J. Chem. Eng. Data, 1996, 41, 365-372. [all data]
Ambrose and Townsend, 1968
Ambrose, D.; Townsend, R.,
Critical Temperatures and Pressures of Some Alkanes,
Trans. Faraday Soc., 1968, 64, 2622. [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]
Fuchs, Peacock, et al., 1982
Fuchs, Richard; Peacock, L. Alan; Stephenson, W. Kirk,
Enthalpies of interaction of polar and nonpolar molecules with aromatic solvents,
Can. J. Chem., 1982, 60, 15, 1953-1958, https://doi.org/10.1139/v82-273
. [all data]
Fuchs and Peacock, 1979
Fuchs, R.; Peacock, L.A.,
Heats of vaporization and gaseous heats of formation of some five- and six-membered ring alkenes,
Can. J. Chem., 1979, 57, 2302-2304. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637
. [all data]
Labbauf, Greenshields, et al., 1961
Labbauf, A.; Greenshields, J.B.; Rossini, F.D.,
Heats of formation, combustion, and vaporization of the 35 nonanes and 75 decanes,
J. Chem. Eng. Data, 1961, 6, 261-263. [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]
Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D.,
Vapor pressures and boiling points of sixty API-NBS hydrocarbons,
J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050
. [all data]
Smith, 1941
Smith, E.R.,
Boiling points of benzene, 2,2,3-trimethylbutane, 3-ethylpentane, and 2,2,4,4-tetramethylpentane within the range 100 to 1,500 millimeters of mercury,
J. RES. NATL. BUR. STAN., 1941, 26, 2, 129-17, https://doi.org/10.6028/jres.026.004
. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D.,
Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons,
J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050
. [all data]
Finke, Messerly, et al., 1976, 2
Finke, H.L.; Messerly, J.F.; Douslin, D.R.,
Low-temperature thermal quantities for five alkyl-substituted pentanes,
J. Chem. Thermodynam., 1976, 8, 965-983. [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]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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