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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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 as indicated in comments:
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 |
---|---|---|---|---|---|
ΔfH°gas | -57.71 ± 0.35 | kcal/mol | Cm | Fuchs and Peacock, 1979 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 102.81 | cal/mol*K | N/A | Finke H.L., 1976 | GT |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
36.740 | 200. | Scott D.W., 1974 | Recommended 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 |
47.550 | 273.15 | ||
51.3 ± 0.2 | 298.15 | ||
51.570 | 300. | ||
66.099 | 400. | ||
79.161 | 500. | ||
90.600 | 600. | ||
100.50 | 700. | ||
109.10 | 800. | ||
116.80 | 900. | ||
123.50 | 1000. | ||
129.40 | 1100. | ||
134.70 | 1200. | ||
139.00 | 1300. | ||
144.00 | 1400. | ||
148.00 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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 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 |
---|---|---|---|---|---|
ΔcH°liquid | -1462.2 | kcal/mol | Ccb | Shtekher, Skuratov, et al., 1959 | Corresponding ΔfHºliquid = -67.4 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -1462.4 | kcal/mol | Ccb | Skuratov, Kozina, et al., 1958 | Corresponding ΔfHºliquid = -67.2 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -1462.69 ± 0.31 | kcal/mol | Ccb | Johnson, Prosen, et al., 1947 | Corresponding ΔfHºliquid = -66.92 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 79.30 | cal/mol*K | N/A | Finke, Messerly, et al., 1976 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
63.65 | 298.15 | Finke, Messerly, et al., 1976 | T = 10 to 400 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 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, 2 | 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)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
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 | 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 | DH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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
Gas Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
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 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Finke H.L., 1976
Finke H.L.,
Low-temperature thermal quantities for five alkyl-substituted pentanes,
J. Chem. Thermodyn., 1976, 8, 965-983. [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]
Shtekher, Skuratov, et al., 1959
Shtekher, S.M.; Skuratov, S.M.; Daukshas, V.K.; Levina, R.Ya.,
Heats of combustion of some branched alkanes,
Dokl. Akad. Nauk SSSR, 1959, 127, 812-814. [all data]
Skuratov, Kozina, et al., 1958
Skuratov, S.M.; Kozina, M.P.; Shtocher, S.M.; Prevalova, N.M.; Kamkina, L.S.; Zuko, V.D.,
Heats of combustion of cyclic compounds,
Bull. Chem. Thermodyn., 1958, 1, 21. [all data]
Johnson, Prosen, et al., 1947
Johnson, W.H.; Prosen, E.J.; Rossini, F.D.,
Heats of combustion and isomerization of six nonanes,
J. Res. NBS, 1947, 38, 419-422. [all data]
Finke, Messerly, et al., 1976
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]
Finke, Messerly, et al., 1976, 2
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]
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]
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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.