Hexadecane
- Formula: C16H34
- Molecular weight: 226.4412
- IUPAC Standard InChIKey: DCAYPVUWAIABOU-UHFFFAOYSA-N
- CAS Registry Number: 544-76-3
- 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: n-Cetane; n-Hexadecane; Cetane
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Gas phase thermochemistry data
Go To: Top, Phase change 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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -89.60 | kcal/mol | N/A | Fraser and Prosen, 1955 | Value computed using ΔfHliquid° value of -456.3±2 kj/mol from Fraser and Prosen, 1955 and ΔvapH° value of 81.38 kj/mol from missing citation.; DRB |
ΔfH°gas | -89.56 | kcal/mol | N/A | Richardson and Parks, 1939 | Value computed using ΔfHliquid° value of -456.1±4.1 kj/mol from Richardson and Parks, 1939 and ΔvapH° value of 81.38 kj/mol from missing citation.; DRB |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 186.02 | cal/mol*K | N/A | Stull D.R., 1969 | This value is based on the low-temperature results [ Finke H.L., 1954] for S(liquid).; GT |
Phase change data
Go To: Top, Gas phase 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:
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
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 | 554. ± 10. | K | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 291. ± 1. | K | AVG | N/A | Average of 52 out of 54 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 291.3 ± 0.1 | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 722. ± 4. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 14. ± 2. | atm | N/A | Ambrose and Tsonopoulos, 1995 | |
Pc | 13.83 | atm | N/A | Rosenthal and Teja, 1989 | Uncertainty assigned by TRC = 0.49 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 1.034 | l/mol | N/A | Ambrose and Tsonopoulos, 1995 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 1. ± 0.2 | mol/l | N/A | Ambrose and Tsonopoulos, 1995 | |
ρc | 0.967 | mol/l | N/A | Anselme, Gude, et al., 1990 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 19.4 ± 0.1 | kcal/mol | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 32.29 | kcal/mol | B | Morawetz, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
16.4 | 408. | N/A | Morgan and Kobayashi, 1994 | Based on data from 393. to 583. K.; AC |
14.3 | 520. | N/A | Lee, Dempsey, et al., 1992 | Based on data from 505. to 589. K.; AC |
17.9 | 338. | A | Stephenson and Malanowski, 1987 | Based on data from 323. to 423. K.; AC |
14.7 | 482. | A,MM | Stephenson and Malanowski, 1987 | Based on data from 467. to 563. K. See also Camin, Forziati, et al., 1954.; AC |
16.0 | 343. | GC | Nováková and Novák, 1977 | AC |
15.8 | 353. | GC | Nováková and Novák, 1977 | AC |
15.7 | 363. | GC | Nováková and Novák, 1977 | AC |
15.5 | 373. | GC | Nováková and Novák, 1977 | AC |
15.3 | 383. | GC | Nováková and Novák, 1977 | AC |
19.2 | 300. | ME | Bradley and Shellard, 1949 | Based on data from 293. to 308. K.; AC |
22.3 | 311. | ME | Parks and Moore, 1949 | Based on data from 299. to 324. K.; AC |
15.7 | 455. | ME | Ubbelohde, 1938 | Based on data from 442. to 469. 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 |
---|---|---|---|---|---|
463.20 to 559.9 | 4.16741 | 1845.672 | -117.054 | Camin, Forziati, et al., 1954 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
32.24 | 291. | B | Bondi, 1963 | AC |
19.2 ± 0.6 | 288. | V | Bradley and Shellard, 1949, 2 | hfusion=10.93±1.6 kcal/mol; ALS |
20. ± 2. | 288. to 290. | ME | Bradley and Shellard, 1949, 2 | AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.364 | 292.1 | N/A | Claudy and Letoffe, 1991 | DH |
12.753 | 291.34 | N/A | Finke, Gross, et al., 1954 | DH |
12.7 | 290.7 | DSC | Mondieig, Rajabalee, et al., 2004 | AC |
12.30 | 291.1 | N/A | Domalski and Hearing, 1996 | AC |
12.319 | 291.1 | N/A | Parks, Moore, et al., 1949 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
43.774 | 291.34 | Finke, Gross, et al., 1954 | DH |
42.33 | 291.1 | Parks, Moore, et al., 1949 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
43.769 | 291.3 | Domalski and Hearing, 1996 | CAL |
42.254 | 291.1 |
Mass spectrum (electron ionization)
Go To: Top, Gas 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
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
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 | Japan AIST/NIMC Database- Spectrum MS-NW-1507 |
NIST MS number | 228773 |
References
Go To: Top, Gas phase thermochemistry data, Phase change 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.
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]
Richardson and Parks, 1939
Richardson, J.W.; Parks, G.S.,
Thermal data on organic compounds. XIX. Modern combustion data for some non-volatile compounds containing carbon, hydrogen and oxygen,
J. Am. Chem. Soc., 1939, 61, 3543-3546. [all data]
Stull D.R., 1969
Stull D.R., Jr.,
The Chemical Thermodynamics of Organic Compounds. Wiley, New York, 1969. [all data]
Finke H.L., 1954
Finke H.L.,
Low-temperature thermal data for the nine normal paraffin hydrocarbons from octane to hexadecane,
J. Am. Chem. Soc., 1954, 76, 333-341. [all data]
Ambrose and Tsonopoulos, 1995
Ambrose, D.; Tsonopoulos, C.,
Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkenes,
J. Chem. Eng. Data, 1995, 40, 531-546. [all data]
Rosenthal and Teja, 1989
Rosenthal, D.J.; Teja, A.S.,
The Critical Properties of n-Alkanes Using a Low-Residence Time Flow Apparatus,
AIChE J., 1989, 35, 1829. [all data]
Anselme, Gude, et al., 1990
Anselme, M.J.; Gude, M.; Teja, A.S.,
The Critical Temperatures and Densities of the n-Alkanes from Pentane to Octadecane,
Fluid Phase Equilib., 1990, 57, 317-26. [all data]
Morawetz, 1972
Morawetz, Ernst,
Correlation of sublimation enthalpies at 298.15 K with molecular structure for planar aromatic hydrocarbons,
The Journal of Chemical Thermodynamics, 1972, 4, 3, 461-467, https://doi.org/10.1016/0021-9614(72)90030-4
. [all data]
Morgan and Kobayashi, 1994
Morgan, David L.; Kobayashi, Riki,
Direct vapor pressure measurements of ten n-alkanes m the 10-C28 range,
Fluid Phase Equilibria, 1994, 97, 211-242, https://doi.org/10.1016/0378-3812(94)85017-8
. [all data]
Lee, Dempsey, et al., 1992
Lee, Chang Ha; Dempsey, Dennis M.; Mohamed, Rahoma S.; Holder, Gerald D.,
Vapor-liquid equilibria in the systems of n-decane/tetralin, n-hexadecane/tetralin, n-decane/1-methylnaphthalene, and 1-methylnaphthalene/tetralin,
J. Chem. Eng. Data, 1992, 37, 2, 183-186, https://doi.org/10.1021/je00006a012
. [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]
Nováková and Novák, 1977
Nováková, N.; Novák, J.,
Measurement of heats of vaporization by means of a gas chromatograph,
Journal of Chromatography A, 1977, 135, 1, 13-24, https://doi.org/10.1016/S0021-9673(00)86297-4
. [all data]
Bradley and Shellard, 1949
Bradley, R.S.; Shellard, A.D.,
The theory of molecular distillation and its experimental verification,
Trans. Faraday Soc., 1949, 45, 501, https://doi.org/10.1039/tf9494500501
. [all data]
Parks and Moore, 1949
Parks, George S.; Moore, George E.,
Vapor Pressure and Other Thermodynamic Data for n-Hexadecane and n-Dodecylcyclohexane near Room Temperature,
J. Chem. Phys., 1949, 17, 11, 1151, https://doi.org/10.1063/1.1747130
. [all data]
Ubbelohde, 1938
Ubbelohde, A.R.,
Structure and thermodynamic properties of long-chain compounds,
Trans. Faraday Soc., 1938, 34, 282, https://doi.org/10.1039/tf9383400282
. [all data]
Bondi, 1963
Bondi, A.,
Heat of Siblimation of Molecular Crystals: A Catalog of Molecular Structure Increments.,
J. Chem. Eng. Data, 1963, 8, 3, 371-381, https://doi.org/10.1021/je60018a027
. [all data]
Bradley and Shellard, 1949, 2
Bradley, R.S.; Shellard, A.D.,
The rate of evaporation of droplets. III. Vapour pressures and rates of evaporation of straight-chain paraffin hydrocarbons,
Proc. Roy. Soc. London A, 1949, 198, 239-251. [all data]
Claudy and Letoffe, 1991
Claudy, P.; Letoffe, J.M.,
Phase transitions in even n-alkanes CnH2n+2, n = 16-28. Characterization by differential calorimetric analysis and by thermooptical analysis. Effect of deuteration,
Calorim. Anal. Therm., 1991, 22, 281-290. [all data]
Finke, Gross, et al., 1954
Finke, H.L.; Gross, M.E.; Waddington, G.; Huffman, H.M.,
Low-temperature thermal data for the nine normal paraffin hydrocarbons from octane to hexadecane,
J. Am. Chem. Soc., 1954, 76, 333-341. [all data]
Mondieig, Rajabalee, et al., 2004
Mondieig, D.; Rajabalee, F.; Metivaud, V.; Oonk, H.A.J.; Cuevas-Diarte, M.A.,
n -Alkane Binary Molecular Alloys,
Chem. Mater., 2004, 16, 5, 786-798, https://doi.org/10.1021/cm031169p
. [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]
Parks, Moore, et al., 1949
Parks, G.S.; Moore, G.E.; Renquist, M.L.; Naylor, B.F.; McClaine, L.A.; Fujii, P.S.; Hatton, J.A.,
Thermal data on organic compounds. XXV. Some heat capacity, entropy and free energy data for nine hydrocarbons of high molecular weight,
J. Am. Chem. Soc., 1949, 71, 3386-3389. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Pc Critical pressure S°gas Entropy of gas at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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