Hexane, 2-methyl-
- Formula: C7H16
- Molecular weight: 100.2019
- IUPAC Standard InChI: InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
- IUPAC Standard InChIKey: GXDHCNNESPLIKD-UHFFFAOYSA-N
- CAS Registry Number: 591-76-4
- 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: 2-Methylhexane; Isoheptane
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Condensed phase thermochemistry data
Go To: Top, 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 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 | -54.93 ± 0.30 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
| ΔfH°liquid | -55.2 ± 0.3 | kcal/mol | Ccb | Davies and Gilbert, 1941 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1149.97 ± 0.28 | kcal/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºliquid = -54.91 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -1149.5 ± 0.3 | kcal/mol | Ccb | Davies and Gilbert, 1941 | Corresponding ΔfHºliquid = -55.37 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 77.280 | cal/mol*K | N/A | Huffman, Gross, et al., 1961 | DH |
| S°liquid | 75.31 | cal/mol*K | N/A | Huffman, Parks, et al., 1930 | Extrapolation below 90 K, 70.12 J/mol*K. Based on previously published specific heat data, 30PAR/HUF.; DH |
| S°liquid | 75.19 | cal/mol*K | N/A | Parks, Huffman, et al., 1930 | Extrapolation below 90 K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 53.279 | 298.15 | Huffman, Gross, et al., 1961 | T = 10 to 300 K.; DH |
| 52.39 | 292.4 | Parks, Huffman, et al., 1930 | T = 86 to 293 K. Value is unsmoothed experimental datum.; DH |
Reaction thermochemistry data
Go To: Top, Condensed phase 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: 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: C7H14 + H2 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -27.80 ± 0.07 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -28.27 ± 0.07 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -27.68 ± 0.1 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -29.78 ± 0.1 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -26.0 ± 0.2 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -26.86 ± 0.07 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -27.56 ± 0.07 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.024 ± 0.050 | kcal/mol | Eqk | Roganov, Kabo, et al., 1972 | gas phase; At 368 K |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry 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]
Davies and Gilbert, 1941
Davies, G.F.; Gilbert, E.C.,
Heats of combustion and formation of the nine isomeric heptanes in the liquid state,
J. Am. Chem. Soc., 1941, 63, 2730-2732. [all data]
Huffman, Gross, et al., 1961
Huffman, H.M.; Gross, M.E.; Scott, D.W.; McCullough, I.P.,
Low temperature thermodynamic properties of six isomeric heptanes,
J. Phys. Chem., 1961, 65, 495-503. [all data]
Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Thomas, S.B.,
Thermal data on organic compounds. VIII. The heat capacities, entropies and free energies of the isomeric heptanes,
J. Am. Chem. Soc., 1930, 52, 3241-3251. [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]
Rogers and Dejroongruang, 1988
Rogers, D.W.; Dejroongruang, K.,
Enthalpies of hydrogenation of the n-heptenes and the methylhexenes,
J. Chem. Thermodyn., 1988, 20, 675-680. [all data]
Roganov, Kabo, et al., 1972
Roganov, G.N.; Kabo, G.Ya.; Andreevskii, D.N.,
Thermodynamics of the isomerization of methylpentanes and methylheptanes,
Neftekhimiya, 1972, 12, 495-500. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid 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
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