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Hexadecane

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Gas 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:
DRB - D.R. Burgess
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-374.9kJ/molN/AFraser and Prosen, 1955Value computed using «DELTA»fHliquid° value of -456.3±2 kj/mol from Fraser and Prosen, 1955 and «DELTA»vapH° value of 81.38 kj/mol from missing citation.; DRB
Deltafgas-374.7kJ/molN/ARichardson and Parks, 1939Value computed using «DELTA»fHliquid° value of -456.1±4.1 kj/mol from Richardson and Parks, 1939 and «DELTA»vapH° value of 81.38 kj/mol from missing citation.; DRB
Quantity Value Units Method Reference Comment
gas778.31J/mol*KN/AStull D.R., 1969This value is based on the low-temperature results [ Finke H.L., 1954] for S(liquid).; GT

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 - H.Y. Afeefy, J.F. Liebman, and S.E. Stein
DH - E.S. Domalski and E.D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-456.3 ± 2.0kJ/molCcbFraser and Prosen, 1955ALS
Deltafliquid-456.1 ± 4.1kJ/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -459.32 kJ/mol; see Richardson, 1939; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-10699.1 ± 1.8kJ/molCcbFraser and Prosen, 1955Corresponding «DELTA»fliquid = -456.14 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-10699.1 ± 4.1kJ/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -10694.8 kJ/mol; see Richardson, 1939; Corresponding «DELTA»fliquid = -456.14 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid586.18J/mol*KN/AFinke, Gross, et al., 1954DH
liquid626.8J/mol*KN/AParks, Moore, et al., 1949Extrapolation below 80 K, 116.6 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
512.37313.15Banipal, Garg, et al., 1991T = 313 to 373 K. p = 0.1 MPa.; DH
499.72298.15Trejo, Costas, et al., 1991DH
497.16298.15Lainez, Rodrigo, et al., 1989DH
499.62298.15Andreoli-Ball, Patterson, et al., 1988DH
500.21298.15Costas, Huu, et al., 1988DH
500.21298.15Perez-Casas, Aicart, et al., 1988DH
499.62298.15Tardajos, Aicart, et al., 1986DH
495.73298.15Wilhelm, Lainez, et al., 1986DH
496.45298.15Lainez, Roux-Desgranges, et al., 1985DH
498.3298.Zaripov, 1982T = 298, 323, 363 K.; DH
499.97298.15Grolier, Inglese, et al., 1981DH
501.6298.15Diaz pena and Renuncio, 1974T = 300 to 324 K.; DH
499.297.79Petit and TerMinassian, 1974T = 297 to 471 K. Value is unsmoothed experimental datum.; DH
504.58298.15Kalinowska and Woycicka, 1973DH
484.9311.Gollis, Belenyessy, et al., 1962T = 100, 200, 300°F.; DH
501.45298.15Finke, Gross, et al., 1954T = 12 to 320 K.; DH
504.2298.15Parks, Moore, et al., 1949T = 80 to 300 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 - R.L. Brown and S.E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, M. Frenkel director
AC - W.E. Acree, Jr., J.S. Chickos
ALS - H.Y. Afeefy, J.F. Liebman, and S.E. Stein
DH - E.S. Domalski and E.D. Hearing
CAL - J.S. Chickos, W.E. Acree, Jr., J.F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil554. ± 10.KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus291. ± 1.KAVGN/AAverage of 52 out of 54 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple291.3 ± 0.1KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tc722. ± 4.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Pc14. ± 2.barN/AAmbrose and Tsonopoulos, 1995 
Pc14.01barN/ARosenthal and Teja, 1989Uncertainty assigned by TRC = 0.50 bar; TRC
Quantity Value Units Method Reference Comment
Vc1.034l/molN/AAmbrose and Tsonopoulos, 1995 
Quantity Value Units Method Reference Comment
rhoc1. ± 0.2mol/lN/AAmbrose and Tsonopoulos, 1995 
rhoc0.967mol/lN/AAnselme, Gude, et al., 1990Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap81.3 ± 0.6kJ/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Deltasub135.1kJ/molBMorawetz, 1972AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
68.5408.N/AMorgan and Kobayashi, 1994Based on data from 393. - 583. K.; AC
59.8520.N/ALee, Dempsey, et al., 1992Based on data from 505. - 589. K.; AC
74.9338.AStephenson and Malanowski, 1987Based on data from 323. - 423. K.; AC
61.7482.A,MMStephenson and Malanowski, 1987Based on data from 467. - 563. K. See also Camin, Forziati, et al., 1954.; AC
66.9343.GCNováková and Novák, 1977AC
66.2353.GCNováková and Novák, 1977AC
65.6363.GCNováková and Novák, 1977AC
64.9373.GCNováková and Novák, 1977AC
64.2383.GCNováková and Novák, 1977AC
80.2300.MEBradley and Shellard, 1949Based on data from 293. - 308. K.; AC
93.4311.MEParks and Moore, 1949Based on data from 299. - 324. K.; AC
65.7455.MEUbbelohde, 1938Based on data from 442. - 469. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
463.20 - 559.94.173121845.672-117.054Camin, Forziati, et al., 1954Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
134.9291.BBondi, 1963AC
80. ± 3.288.VBradley and Shellard, 1949, 2hfusion=10.93±1.6 kcal/mol; ALS
83. ± 8.288. - 290.MEBradley and Shellard, 1949, 2AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
47.545292.1N/AClaudy and Letoffe, 1991DH
53.359291.34N/AFinke, Gross, et al., 1954DH
53.0290.7DSCMondieig, Rajabalee, et al., 2004AC
51.46291.1N/ADomalski and Hearing, 1996AC
51.543291.1N/AParks, Moore, et al., 1949DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
183.15291.34Finke, Gross, et al., 1954DH
177.1291.1Parks, Moore, et al., 1949DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
183.13291.3Domalski and Hearing, 1996CAL
176.79291.1

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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 by: H.Y. Afeefy, J.F. Liebman, and S.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

Hydrogen + Cetene = Hexadecane

By formula: H2 + C16H32 = C16H34

Quantity Value Units Method Reference Comment
Deltar-123.8 ± 1.8kJ/molChydRogers and Skanupong, 1974liquid phase; solvent: Hexane

IR Spectrum

Go To: Top, Gas phase thermochemistry data, 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 by: NIST Mass Spec Data Center, S.E. Stein, director

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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 Spec Data Center, S.E. Stein, director

Spectrum

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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Richardson, 1939
Richardson, J.W., Precise determination of the heats of combustion of some representative organic compounds, Ph.D. Thesis for Standford University, 1939, 1-122. [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]

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]

Banipal, Garg, et al., 1991
Banipal, T.S.; Garg, S.K.; Ahluwalia, J.C., Heat capacities and densities of liquid n-octane, n-nonane, n-decane, and n-hexadecane at temperatures from 318.15 to 373.15 K and at pressures up to 10 MPa, J. Chem. Thermodynam., 1991, 23, 923-931. [all data]

Trejo, Costas, et al., 1991
Trejo, L.M.; Costas, M.; Patterson, D., Excess heat capacity of organic mixtures, Internat. DATA Series, Selected Data Mixt., 1991, Ser. [all data]

Lainez, Rodrigo, et al., 1989
Lainez, A.; Rodrigo, M.M.; Wilhelm, E.; Grolier, J.-P.E., Excess volumes and excess heaat capacitiies of some mixtures with trans,trans,cis-1,5,9-cyclododecatriene at 298.15K, J. Chem. Eng. Data, 1989, 34, 332-335. [all data]

Andreoli-Ball, Patterson, et al., 1988
Andreoli-Ball, L.; Patterson, D.; Costas, M.; Caceres-Alonso, M., Heat capacity and corresponding states in alkan-1-ol-n-alkane systems, J. Chem. Soc., Faraday Trans. 1, 1988, 84(11), 3991-4012. [all data]

Costas, Huu, et al., 1988
Costas, M.; Huu, V.T.; Patterson, D.; Caceres-Alonso, M.; Tardajos, G.; Aicart, E., Liquid structure and second-order mixing functions for l-chloronaphthalene with linear and branched alkanes, J. Chem. Soc., Faraday Trans., 1988, 1 84(5), 1603-1616. [all data]

Perez-Casas, Aicart, et al., 1988
Perez-Casas, S.; Aicart, E.; Trojo, L.M.; Costas, M., Excess heat capacity. Chlorobenzene-2,2,4,4,6,8,8-heptamethylnonane, Int. Data Ser., Sel. Data Mixtures, 1988, (2)A, 123. [all data]

Tardajos, Aicart, et al., 1986
Tardajos, G.; Aicart, E.; Costas, M.; Patterson, D., Liquid structure and second-order mixing functions for benzene, toluene, and p-xylene with n-alkanes, J. Chem. Soc., Faraday Trans., 1986, 1 82, 2977-2987. [all data]

Wilhelm, Lainez, et al., 1986
Wilhelm, E.; Lainez, A.; Roux, A.H.; Grolier, J.-P.E., Excess-molar volumes and heat capacities of (1,2,4-trichlorobenzene + an n-alkane) and (1-chloronaphthalene + an n-alkane), Thermochim. Acta, 1986, 105, 101-110. [all data]

Lainez, Roux-Desgranges, et al., 1985
Lainez, A.; Roux-Desgranges, G.; Grolier, J.-P.E.; Wilhelm, E., Mixtures of alkanes with polar molecules showing integral rotation: an unusual composition dependence of CpE of 1,2-dichloroethane + an n-alkane, Fluid Phase Equilib., 1985, 20, 47-56. [all data]

Zaripov, 1982
Zaripov, Z.I., Experimental study of the isobaric heat capacity of liquid organic compounds with molecular weights of up to 4000 a.e.m., 1982, Teplomassoobmen Teplofiz. [all data]

Grolier, Inglese, et al., 1981
Grolier, J.P.E.; Inglese, A.; Roux, A.H.; Wilhelm, E., Thermodynamics of (1-chloronaphthalene + n-alkane): excess enthalpies, excess volumes and excess heat capacities, Ber. Bunsenges. Phys. Chem., 1981, 85, 768-772. [all data]

Diaz pena and Renuncio, 1974
Diaz pena, M.D.; Renuncio, J.A.R., Construccion de un calorimetro adiabatico. Capacidad calorifica de mezclas n-hexano + n-hexadecano, An. Quim., 1974, 70, 113-120. [all data]

Petit and TerMinassian, 1974
Petit, J.C.; TerMinassian, L., Measurements of (dV/dT)p, (dV/dP)T, and (dH/dT)p by flux calorimetry, J. Chem. Thermodynam., 1974, 6, 1139-1152. [all data]

Kalinowska and Woycicka, 1973
Kalinowska, B.; Woycicka, M., Excess heat capacities of dilute solutions of n-hexanol in n-alkanes, Bull. Aca. Pol. Sci. (Ser. Sci. Chim.), 1973, 21(11), 845-848. [all data]

Gollis, Belenyessy, et al., 1962
Gollis, M.H.; Belenyessy, L.I.; Gudzinowicz, B.J.; Koch, S.D.; Smith, J.O.; Wineman, R.J., Evaluations of pure hydrocarbons as Jet Fuels, J. Chem. Eng. Data, 1962, 7, 311-316. [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]

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]

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, IR Spectrum, Mass spectrum (electron ionization), References