Butane, 2,3-dimethyl-
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChIKey: ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
- CAS Registry Number: 79-29-8
- 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: Biisopropyl; Diisopropyl; 2,3-Dimethylbutane; (CH3)2CHCH(CH3)2; UN 2457
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
- NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
- NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)
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, Reaction thermochemistry data, Henry's Law 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 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 | -42.49 ± 0.24 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
22.26 | 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 better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT |
30.669 | 273.15 | ||
33.3 ± 0.2 | 298.15 | ||
33.511 | 300. | ||
43.430 | 400. | ||
52.189 | 500. | ||
59.799 | 600. | ||
66.300 | 700. | ||
72.101 | 800. | ||
77.101 | 900. | ||
81.401 | 1000. | ||
85.301 | 1100. | ||
88.599 | 1200. | ||
92.000 | 1300. | ||
94.001 | 1400. | ||
97.000 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
37.780 | 341.60 | Waddington G., 1949 | GT |
40.691 | 371.20 | ||
43.630 | 402.30 | ||
46.730 | 436.00 | ||
49.771 | 471.15 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law 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 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 |
---|---|---|---|---|---|
ΔfH°liquid | -49.48 ± 0.24 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -993.05 ± 0.22 | kcal/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºliquid = -49.46 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 66.647 | cal/mol*K | N/A | Adachi, Suga, et al., 1971 | DH |
S°liquid | 66.329 | cal/mol*K | N/A | Douslin and Huffman, 1946 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
45.177 | 298.15 | Ohnishi, Fujihara, et al., 1989 | DH |
45.182 | 298.15 | Benson and D'Arcy, 1986 | DH |
45.093 | 298.15 | Benson, D'Arcy, et al., 1984 | DH |
45.117 | 298.15 | Aicart, Kumaran, et al., 1983 | DH |
45.117 | 298.15 | Benson, D'Arcy, et al., 1983 | DH |
45.124 | 298.15 | Wilhelm, Faradjzadeh, et al., 1982 | DH |
45.339 | 298.15 | Adachi, Suga, et al., 1971 | T = 13 to 300 K.; DH |
45.110 | 298.15 | Douslin and Huffman, 1946 | T = 13 to 300 K.; DH |
44.061 | 298.1 | Stull, 1937 | T = 140 to 320 K.; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Henry's Law 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: 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
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -55.31 ± 0.72 | kcal/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Dioxane |
ΔrH° | -54.26 ± 0.67 | kcal/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Hexane |
ΔrH° | -53.39 ± 0.15 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1937 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -53.87 ± 0.15 kcal/mol; At 355 °K |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -25.98 ± 0.11 | kcal/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
ΔrH° | -26.39 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -26.63 ± 0.10 kcal/mol; At 355 K |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27.80 ± 0.14 | kcal/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
ΔrH° | -27.8 ± 0.1 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -1.96 ± 0.20 | kcal/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.00076 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.00078 | L | N/A |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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., 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]
Pitzer K.S., 1946
Pitzer K.S.,
The entropies and related properties of branched paraffin hydrocarbons,
Chem. Rev., 1946, 39, 435-447. [all data]
Waddington G., 1949
Waddington G.,
Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane, and 2,3-dimethylbutane,
J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]
Adachi, Suga, et al., 1971
Adachi, K.; Suga, H.; Seki, S.,
Calorimetric study of the glassy state. VI. Phase changes in crystalline and glassy-crystalline 2,3-dimethylbutane,
Bull. Chem. Soc. Japan, 1971, 44, 78-89. [all data]
Douslin and Huffman, 1946
Douslin, D.R.; Huffman, H.M.,
Low-temperature thermal data on the five isometric hexanes,
J. Am. Chem. Soc., 1946, 68, 1704-1708. [all data]
Ohnishi, Fujihara, et al., 1989
Ohnishi, K.; Fujihara, I.; Murakami, S.,
Thermodynamic properties of decalins mixed with hexane isomers at 298.15K. 1. Excess enthalpies and excess isobaric heat capacities,
Fluid Phase Equilib., 1989, 46, 59-72. [all data]
Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J.,
Heat capacities of binary mixtures of n-octane with each of the hexane isomers at 298.15 K,
Can. J. Chem., 1986, 64, 2139-2141. [all data]
Benson, D'Arcy, et al., 1984
Benson, G.C.; D'Arcy, P.J.; Kumaran, M.K.,
Heat capacities of binary mixtures of n-heptane with hexane isomers,
Thermochim. Acta, 1984, 75, 353-360. [all data]
Aicart, Kumaran, et al., 1983
Aicart, E.; Kumaran, M.K.; Halpin, C.J.; Benson, G.C.,
Ultrasonic speeds and isentropic compressibilities of 2-methylpentan-1-ol with hexane isomers at 298.15 K,
J. Chem. Thermodynam., 1983, 15, 1189-1197. [all data]
Benson, D'Arcy, et al., 1983
Benson, G.C.; D'Arcy, P.J.; Sugamori, M.E.,
Heat capacities of binary mixtures of 1-hexanol with hexane isomers at 298.15 K,
Thermochim. Acta, 1983, 71, 161-166. [all data]
Wilhelm, Faradjzadeh, et al., 1982
Wilhelm, E.; Faradjzadeh, A.; Grolier, J.-P.E.,
Excess volumes and excess heat capacities of 2,3-dimethylbutane + butane and + toluene,
J. Chem. Thermodynam., 1982, 14, 1199-1200. [all data]
Stull, 1937
Stull, D.R.,
A semi-micro calorimeter for measuring heat capacities at low temperatures,
J. Am. Chem. Soc., 1937, 59, 2726-2733. [all data]
Molnar, Rachford, et al., 1984
Molnar, A.; Rachford, R.; Smith, G.V.; Liu, R.,
Heats of hydrogenation by a simple and rapid flow calorimetric method,
Appl. Catal., 1984, 9, 219-223. [all data]
Dolliver, Gresham, et al., 1937
Dolliver, M.a.; Gresham, T.L.; Kistiakowsky, G.B.; Vaughan, W.E.,
Heats of organic reactions. V. Heats of hydrogenation of various hydrocarbons,
J. Am. Chem. Soc., 1937, 59, 831-841. [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]
Rogers, Crooks, et al., 1987
Rogers, D.W.; Crooks, E.; Dejroongruang, K.,
Enthalpies of hydrogenation of the hexenes,
J. Chem. Thermodyn., 1987, 19, 1209-1215. [all data]
Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E.,
Heats of organic reactions. III. Hydrogenation of some higher olefins,
J. Am. Chem. Soc., 1936, 58, 137-145. [all data]
Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D.,
Heats of isomerization of the five hexanes,
J. Res. NBS, 1941, 27, 289-310. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction 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.