Dodecane

• Formula: C₁₂H₂₆
• Molecular weight: 170.3348
• IUPAC Standard InChI: InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: SNRUBQQJIBEYMU-UHFFFAOYSA-N Copy
• CAS Registry Number: 112-40-3
• 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-Dodecane; Adakane 12; Ba 51-090453; CH3(CH2)10CH3; Bihexyl; Dihexyl; Duodecane; NSC 8714
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • IR Spectrum
  • Gas Chromatography
  • Fluid Properties
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

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

Constant pressure heat capacity of liquid

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
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

Enthalpy of vaporization

Antoine Equation Parameters

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

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Enthalpy of sublimation

Enthalpy of fusion

Entropy of fusion

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/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(k_H))/d(1/T) = Temperature dependence constant (K)

Gas phase ion energetics 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Appearance energy determinations

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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.

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]

Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D., Heats of formation and combustion of 1,3-butadiene and styrene, J. Res. NBS, 1945, 34, 59-63. [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]

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]

Gollis, Belenyessy, et al., 1962
Gollis, M.H.; Belenyessy, L.I.; Gudzinowicz, B.J.; Koch, S.D.; Smith, J.O.; Wineman, R.J., Evaluation of pure hydrocarbons as jet fuels, J. Chem. Eng. Data, 1962, 7, 331-316. [all data]

Jessup, 1937
Jessup, R.S., Heats of combustion of the liquid normal paraffin hydrocarbons from hexane to dodecane, J. Res. NBS, 1937, 18, 114-128. [all data]

Banse and Parks, 1933
Banse, H.; Parks, G.S., Thermal data on organic compounds. XII. The heats of combustion of nine hydrocarbons, J. Am. Chem. Soc., 1933, 55, 3223-3227. [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]

Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M., Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc., 1931, 53, 3876-3888. [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]

Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J., Heat capacities of binary mixtures of n-dodecane with hexane isomers, Thermochim. Acta, 1986, 102, 75-81. [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]

Costas and Patterson, 1985
Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [all data]

Lainez, Rodrigo, et al., 1985
Lainez, A.; Rodrigo, M.; Roux, A.H.; Grolier, J.-P.E.; Wilhelm, E., Relations between structure and thermodynamic properties. Heat capacities of polar substances (nitrobenzene and benzonitrile) in alkane solutions, Calorim. Anal. Therm., 1985, 16, 153-158. [all data]

Grolier and Benson, 1984
Grolier, J.-P.E.; Benson, G.C., Thermodynamic properties of binary mixtures containing ketones. VIII. Heat capacities and volumes of some n-alkanone + n-alkane mixtures at 298.15 K, Can. J. Chem., 1984, 62, 949-953. [all data]

Kumaran, Benson, et al., 1984
Kumaran, M.K.; Benson, G.C.; D'Arcy, P.J.; Halpin, C.J., Speed of sound, molar volume, and molar isobaric heat capacity for binary liquid mixtures: analysis in terms of van der Waal's one-fluid theory, J. Chem. Thermodynam., 1984, 16, 1181-1189. [all data]

Roux, Grolier, et al., 1984
Roux, A.H.; Grolier, J.-P.E.; Inglese, A.; Wilhelm, E., Excess molar enthalpies, excess molar heat capacities and excess molar volumes of (fluorobenzene + an n-alkane), Ber. Bunsenges. Phys. Chem., 1984, 88, 986-992. [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]

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]

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]

Teja, Lee, et al., 1989
Teja, A.S.; Lee, R.J.; Rosenthal, D.J.; Anselme, M.J., Correlation of the Critical Properties of Alkanes and Alkanols in 5th IUPAC Conference on Alkanes and AlkanolsGradisca, 1989. [all data]

Pak and Kay, 1972
Pak, S.C.; Kay, W.B., Gas-Liquid Critical Temperatures of Mixtures. Benzene + n-Alkanes and Hexafluorobenzene + n-Alkanes, Ind. Eng. Chem. Fundam., 1972, 11, 255. [all data]

Ambrose and Townsend, 1968
Ambrose, D.; Townsend, R., Critical Temperatures and Pressures of Some Alkanes, Trans. Faraday Soc., 1968, 64, 2622. [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]

Viton, Chavret, et al., 1996
Viton, C.; Chavret, M.; Jose, J., Enthalpies of vaporization of normal alkanes from nonane to pentadecane at temperatures from 298 to 359 K, ELDATA: Int. Electron. J. Phys. Chem. Data, 1996, 2, 3, 103. [all data]

Sasse, Jose, et al., 1988
Sasse, Karim; Jose, Jacques; Merlin, Jean-Claude, A static apparatus for measurement of low vapor pressures. Experimental results on high molecular-weight hydrocarbons, Fluid Phase Equilibria, 1988, 42, 287-304, https://doi.org/10.1016/0378-3812(88)80065-7 . [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]

Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

Allemand, Jose, et al., 1986
Allemand, Nadine; Jose, Jacques; Merlin, J.C., Mesure des pressions de vapeur d'hydrocarbures C10 A C18n-alcanes etn-alkylbenzenes dans le domaine 3-1000 pascal, Thermochimica Acta, 1986, 105, 79-90, https://doi.org/10.1016/0040-6031(86)85225-X . [all data]

Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [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]

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]

Lewis and Hamill, 1970
Lewis, D.; Hamill, W.H., Excited states of neutral molecular fragments from appearance potentials by electron impact in a mass spectrometer, J. Chem. Phys., 1970, 52, 6348. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  AE	Appearance energy
  Cp,liquid	Constant pressure heat capacity of liquid
  Pc	Critical pressure
  S°gas	Entropy of gas at standard conditions
  S°liquid	Entropy of liquid at standard conditions
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  Vc	Critical volume
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔcH°liquid	Enthalpy of combustion of liquid 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
  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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