Cetene
- Formula: C16H32
- Molecular weight: 224.4253
- IUPAC Standard InChIKey: GQEZCXVZFLOKMC-UHFFFAOYSA-N
- CAS Registry Number: 629-73-2
- 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. - Species with the same structure:
- Other names: 1-Hexadecene; α-Hexadecene; n-Hexadec-1-ene; 1-Cetene; Hexadecylene-1; Hexadec-1-ene; Hexadecene-1; Neodene 16; 1-n-Hexadecene; NSC 60602
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- Other data available:
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -59.37 ± 0.60 | kcal/mol | Ccr | Stridh, 1976 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -59.80 ± 0.72 kcal/mol; ALS |
ΔfH°gas | -59.09 ± 0.61 | kcal/mol | Ccb | Loeffler and Rossini, 1960 | Reanalyzed by Cox and Pilcher, 1970, Original value = -58.16 ± 0.79 kcal/mol; ALS |
ΔfH°gas | -59.58 | kcal/mol | N/A | Fraser and Prosen, 1955 | Value computed using ΔfHliquid° value of -329.4±2.1 kj/mol from Fraser and Prosen, 1955 and ΔvapH° value of 80.1 kj/mol from Loeffler and Rossini, 1960.; DRB |
Condensed phase thermochemistry data
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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 | -78.99 ± 0.72 | kcal/mol | Ccr | Stridh, 1976 | ALS |
ΔfH°liquid | -78.23 ± 0.60 | kcal/mol | Ccb | Loeffler and Rossini, 1960 | Reanalyzed by Cox and Pilcher, 1970, Original value = -77.30 ± 0.78 kcal/mol; ALS |
ΔfH°liquid | -78.73 ± 0.50 | kcal/mol | Ccb | Fraser and Prosen, 1955 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -2518.88 ± 0.48 | kcal/mol | Ccr | Stridh, 1976 | Corresponding ΔfHºliquid = -78.97 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2519.2 ± 0.4 | kcal/mol | Ccb | Fraser and Prosen, 1955 | Corresponding ΔfHºliquid = -78.69 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 146.72 | cal/mol*K | N/A | Messerly, Todd, et al., 1990 | DH |
S°liquid | 140.51 | cal/mol*K | N/A | McCullough, Finke, et al., 1957 | Does not include S0.; DH |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -2520.56 ± 0.73 | kcal/mol | Ccb | Loeffler and Rossini, 1960 | Corresponding ΔfHºsolid = -77.302 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
116.12 | 298.15 | Messerly, Todd, et al., 1990 | T = 10 to 400 K.; DH |
116.85 | 298.15 | McCullough, Finke, et al., 1957 | T = 11 to 360 K.; DH |
Phase change data
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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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 547.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 547. | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 557.6 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 279. ± 8. | K | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 277.390 | K | N/A | Messerly, Todd, et al., 1990, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.003 K; TRC |
Ttriple | 277.51 | K | N/A | McCullough, Finke, et al., 1957, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 277.30 | K | N/A | Waddington, 1951 | Uncertainty assigned by TRC = 0.15 K; TRC |
Ttriple | 277.45 | K | N/A | Waddington, 1951 | Uncertainty assigned by TRC = 0.05 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 19.17 ± 0.04 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.7 | 476. | A | Stephenson and Malanowski, 1987 | Based on data from 461. to 558. K. See also Camin, Forziati, et al., 1954.; 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 |
---|---|---|---|---|---|
461.30 to 557.92 | 4.15637 | 1837.811 | -115.859 | Camin, Forziati, et al., 1954 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.2161 | 277.51 | McCullough, Finke, et al., 1957 | DH |
7.220 | 277.5 | Messerly, Todd, et al., 1990 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
26.004 | 277.51 | McCullough, Finke, et al., 1957 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.712 | 249.2 | Messerly, Todd, et al., 1990, 3 | CAL |
26.018 | 277.5 |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.0 | 217.7 | crystaline, III | crystaline, II | Messerly, Todd, et al., 1990 | DH |
0.924850 | 249.2 | crystaline, II | crystaline, I | Messerly, Todd, et al., 1990 | DH |
7.193920 | 277.396 | crystaline, I | liquid | Messerly, Todd, et al., 1990 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
3.712 | 249.2 | crystaline, II | crystaline, I | Messerly, Todd, et al., 1990 | DH |
25.935 | 277.396 | crystaline, I | liquid | Messerly, Todd, et al., 1990 | DH |
Reaction thermochemistry data
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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: H2 + C16H32 = C16H34
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -29.60 ± 0.44 | kcal/mol | Chyd | Rogers and Skanupong, 1974 | liquid phase; solvent: Hexane |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: 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 | MASS SPECTRA OF ORGANIC COMPOUNDS, CSIRO, B.H. KENNETT ET AL |
NIST MS number | 69727 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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.
Stridh, 1976
Stridh, G.,
Enthalpies of formation of 1-dodecene and 1-hexadecene and the CH2-increment in the 1-alkene series,
J. Chem. Thermodyn., 1976, 8, 895-899. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Loeffler and Rossini, 1960
Loeffler, S.M.C.; Rossini, F.D.,
Heats of combustion and formation of the higher normal alkyl cyclopentanes, cyclohexanes, benzenes and 1-alkenes in the liquid state at 25°,
J. Phys. Chem., 1960, 64, 1530-1533. [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]
Fraser and Prosen, 1955
Fraser, F.M.; Prosen, E.J.,
Heats of combustion of liquid n-hexadecane, 1-hexadecene, n-decylbenzene, n-decylcyclohexane, n-decylcyclopentane, and the variation of heat of combustion with chain length,
J. Res. NBS, 1955, 55, 329-333. [all data]
Messerly, Todd, et al., 1990
Messerly, J.F.; Todd, S.S.; Finke, H.L.; Lee-Bechtold, S.H.; Guthrie, G.B.; Steele, W.V.; Chirico, R.D.,
Heat capacities of pent-1-ene (10K to 320K), cis-hex-2-ene (10K to 330K), non-1-ene (10K to 400K), and hexadec-1-ene (10K to 400K),
J. Chem. Thermodynam., 1990, 22, 1107-1128. [all data]
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]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Messerly, Todd, et al., 1990, 2
Messerly, J.F.; Todd, S.S.; Finke, H.L.; Lee-Bechtold, S.H.; Guthrie, G.B.; Steele, W.V.; Chirico, R.D.,
Heat capacities of pent-1-ene (10 K to 320 K), cis-hex-2-ene (10 K to 330 K), non-1-ene (10 K to 400 K) and hexadec-1-ene (10 K to 400 K),
J. Chem. Thermodyn., 1990, 22, 1107-28. [all data]
McCullough, Finke, et al., 1957, 2
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. [all data]
Waddington, 1951
Waddington, G.,
Personal Commun., U. S. Bur. Mines, Bartlesville, OK, 1951. [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]
Camin, Forziati, et al., 1954
Camin, David L.; Forziati, Alphonse F.; Rossini, Frederick D.,
Physical Properties of n-Hexadecane, n-Decylcyclopentane, n-Decylcyclohexane, 1-Hexadecene and n-Decylbenzene,
J. Phys. Chem., 1954, 58, 5, 440-442, https://doi.org/10.1021/j150515a015
. [all data]
Messerly, Todd, et al., 1990, 3
Messerly, J.F.; Todd, S.S.; Finke, H.L.; Lee-Bechtold, S.H.; Guthrie, G.B.; Steele, W.V.; Chirico, R.D.,
Heat capacities of pent-1-ene (10 K to 320 K), cis-hex-2-ene (10 K to 330 K), non-1-ene (10 K to 400 K), and hexadec-1-ene (10 K to 400 K),
J. Chem. Thermodyn., 1990, 22, 11, 1107, https://doi.org/10.1016/0021-9614(90)90159-N
. [all data]
Rogers and Skanupong, 1974
Rogers, D.W.; Skanupong, S.,
Heats of hydrogenation of sixteen terminal monoolefins. The alternating effect,
J. Phys. Chem., 1974, 78, 2569-2572. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrH° Enthalpy of reaction at standard conditions 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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