1-Hexene
- Formula: C6H12
- Molecular weight: 84.1595
- IUPAC Standard InChI: InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
- IUPAC Standard InChIKey: LIKMAJRDDDTEIG-UHFFFAOYSA-N
- CAS Registry Number: 592-41-6
- 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: Hexene-1; 1-n-Hexene; 1-C6H12; Butylethylene; Hexene; Hex-1-ene; UN 2370; Hexylene; Neodene 6 XHP; NSC 74121; Dialene 6
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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -10.2 ± 0.6 | kcal/mol | AVG | N/A | Average of 10 values; Individual data points |
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:
DRB - Donald R. Burgess, Jr.
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 | -17.5 ± 0.6 | kcal/mol | AVG | N/A | Average of 9 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 70.550 | cal/mol*K | N/A | McCullough, Finke, et al., 1957 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 43.683 | 298.56 | Kalinowska and Woycicki, 1985 | T = 180 to 300 K. Value is unsmoothed experimental datum.; DH |
| 43.810 | 298.15 | McCullough, Finke, et al., 1957 | T = 11 to 360 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
MS - José A. Martinho Simões
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: H2 + C6H12 = C6H14
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -30.0 ± 0.6 | kcal/mol | AVG | N/A | Average of 8 values; Individual data points |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -2.336 ± 0.037 | kcal/mol | Eqk | Wiberg and Wasserman, 1981 | liquid phase; Trifluoroacetolysis; ALS |
| ΔrH° | -3.27 ± 0.23 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.372 ± 0.037 | kcal/mol | Eqk | Wiberg and Wasserman, 1981 | liquid phase; Trifluoroacetolysis; ALS |
| ΔrH° | -1.57 ± 0.31 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.86 ± 0.04 | kcal/mol | Eqk | Wiberg and Wasserman, 1981 | liquid phase; Trifluoroacetolysis; ALS |
| ΔrH° | -2.75 ± 0.24 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -2.60 ± 0.04 | kcal/mol | Eqk | Wiberg and Wasserman, 1981 | liquid phase; Trifluoroacetolysis; ALS |
| ΔrH° | -3.14 ± 0.31 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
+
By formula: C6H14O = C6H12 + H2O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 8.07 ± 0.08 | kcal/mol | Cm | Wiberg, Wasserman, et al., 1984 | liquid phase; Heat of hydration, see Wiberg and Wasserman, 1981; ALS |
=
+
By formula: C6H14O = C6H12 + H2O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 7.68 ± 0.08 | kcal/mol | Cm | Wiberg, Wasserman, et al., 1984 | liquid phase; Heat of hydration, see Wiberg and Wasserman, 1981; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -4.20 ± 0.22 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.38 ± 0.29 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.83 ± 0.37 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -6.25 ± 0.27 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -5.26 ± 0.28 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -8.30 ± 0.21 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.50 ± 0.18 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -4.58 ± 0.26 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.52 ± 0.28 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -5.55 ± 0.34 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.80 ± 0.30 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
=
By formula: C6H12 = C6H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -7.18 ± 0.27 | kcal/mol | Ciso | Bartolo and Rossini, 1960 | liquid phase; Calculated from ΔHc; ALS |
+
=
By formula: C6H12 + H2O = C6H14O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -8.25 ± 0.08 | kcal/mol | Cm | Wiberg and Wasserman, 1981 | liquid phase; solvent: Water; Hydration; ALS |
C12H16CrO5 (solution) + (solution) = C11H12CrO5 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C6H12 (solution) = C11H12CrO5 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.2 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
+
=
By formula: C6H12 + C2HF3O2 = C8H13F3O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.07 ± 0.03 | kcal/mol | Eqk | Wiberg and Wasserman, 1981 | liquid phase; Trifluoroacetolysis; ALS |
C10H11ClZr (cr) + (l) = C16H23ClZr (cr)
By formula: C10H11ClZr (cr) + C6H12 (l) = C16H23ClZr (cr)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -15.3 ± 0.98 | kcal/mol | RSC | Diogo, Simoni, et al., 1993 | MS |
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 |
|---|---|---|---|---|
| 0.0033 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
| 0.0024 | L | N/A | ||
| 0.0024 | V | 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.
McCullough, Finke, et al., 1957
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G.,
Low temperature calorimetric studies of seven 1-olefins: effect of orientational disorder in the solid state,
J. Phys. Chem., 1957, 61, 289-301. [all data]
Kalinowska and Woycicki, 1985
Kalinowska, B.; Woycicki, W.,
Heat capacities and excess heat capacities of (an alcohol + an unsaturated hydrocarbon). 1. (Propan-1-ol + n-hex-1-ene),
J. Chem. Thermodynam., 1985, 17, 829-834. [all data]
Wiberg and Wasserman, 1981
Wiberg, K.B.; Wasserman, D.J.,
Enthalpies of hydration of alkenes. 1. The n-hexenes,
J. Am. Chem. Soc., 1981, 103, 6563-6566. [all data]
Bartolo and Rossini, 1960
Bartolo, H.F.; Rossini, F.D.,
Heats of isomerization of the seventeen isomeric hexenes,
J. Phys. Chem., 1960, 64, 1685-1689. [all data]
Wiberg, Wasserman, et al., 1984
Wiberg, K.B.; Wasserman, D.J.; Martin, E.,
Enthalpies of hydration of alkenes. 2. The n-heptenes and n-pentenes,
J. Phys. Chem., 1984, 88, 3684-3688. [all data]
Yang, Peters, et al., 1986
Yang, G.K.; Peters, K.S.; Vaida, V.,
Chem. Phys. Lett., 1986, 125, 566. [all data]
Diogo, Simoni, et al., 1993
Diogo, H.P.; Simoni, J.A.; Minas da Piedade, M.E.; Dias, A.R.; Martinho Simões, J.A.,
J. Am. Chem. Soc., 1993, 115, 2764. [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,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 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
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