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Hexane, 2,5-dimethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-222.6 ± 1.5kJ/molCcbProsen and Rossini, 1945 

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
Deltafliquid-260.5 ± 1.5kJ/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Deltacliquid-5460.1 ± 1.4kJ/molCcbProsen and Rossini, 1945Corresponding «DELTA»fliquid = -260.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-5435.9kJ/molCcbFajans, 1920Corresponding «DELTA»fliquid = -285. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-5266.2kJ/molCcbRichards and Jesse, 1910At 293 K; Corresponding «DELTA»fliquid = -454.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
249.20298.15Osborne and Ginnings, 1947T = 278 to 318 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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil382.1 ± 0.9KAVGN/AAverage of 39 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus182. ± 2.KAVGN/AAverage of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple181.960KN/AAnonymous, 1957Uncertainty assigned by TRC = 0.04 K; TRC
Ttriple181.970KN/AAnonymous, 1957Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple181.960KN/AAnonymous, 1957Uncertainty assigned by TRC = 0.04 K; TRC
Quantity Value Units Method Reference Comment
Tc550.0 ± 0.5KN/ADaubert, 1996 
Tc549.99KN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4 K; TRC
Tc550.0KN/AYoung, 1910Uncertainty assigned by TRC = 0.5 K; TRC
Tc544.0KN/APawlewski, 1883Uncertainty assigned by TRC = 8. K; TRC
Quantity Value Units Method Reference Comment
Pc24.9 ± 0.2barN/ADaubert, 1996 
Pc24.867barN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4053 bar; TRC
Pc24.878barN/AYoung, 1910Uncertainty assigned by TRC = 0.20 bar; TRC
Quantity Value Units Method Reference Comment
Vc0.482l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
rhoc2.07 ± 0.02mol/lN/ADaubert, 1996 
rhoc2.07mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.04 mol/l; TRC
rhoc2.071mol/lN/AYoung, 1910Uncertainty assigned by TRC = 0.02 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap37.92kJ/molN/AMajer and Svoboda, 1985 
Deltavap37.9kJ/molN/AReid, 1972AC
Deltavap37.9 ± 0.1kJ/molCOsborne and Ginnings, 1947, 2AC
Deltavap37.85kJ/molCOsborne and Ginnings, 1947ALS
Deltavap32.0kJ/molVFajans, 1920ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
32.54382.3N/AMajer and Svoboda, 1985 
36.9322.A,MMStephenson and Malanowski, 1987Based on data from 307. - 383. K. See also Willingham, Taylor, et al., 1945.; AC
41.1261.N/AStull, 1947Based on data from 246. - 382. 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
246.5 - 382.33.980211284.664-59.032Stull, 1947Coefficents calculated by NIST from author's data.

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

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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

Octane = Hexane, 2,5-dimethyl-

By formula: C8H18 = C8H18

Quantity Value Units Method Reference Comment
Deltar-10.6 ± 1.2kJ/molCisoProsen and Rossini, 1945, 2liquid phase; Calculated from «DELTA»Hc

(Z)-2,5-Dimethylhex-3-ene + Hydrogen = Hexane, 2,5-dimethyl-

By formula: C8H16 + H2 = C8H18

Quantity Value Units Method Reference Comment
Deltar-120.0 ± 0.08kJ/molChydTurner, Jarrett, et al., 1973liquid phase; solvent: Acetic acid

Hydrogen + 3-Hexene, 2,5-dimethyl-, (E)- = Hexane, 2,5-dimethyl-

By formula: H2 + C8H16 = C8H18

Quantity Value Units Method Reference Comment
Deltar-112.2 ± 0.2kJ/molChydTurner, Jarrett, et al., 1973liquid phase; solvent: Acetic acid

3Hydrogen + 2,5-Dimethyl-(E)-1,3,5-hexatriene = Hexane, 2,5-dimethyl-

By formula: 3H2 + C8H12 = C8H18

Quantity Value Units Method Reference Comment
Deltar-318. ± 0.4kJ/molChydRoth, Adamczak, et al., 1991liquid phase

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)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.00030 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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: Sharon G. Lias and Joel F. Liebman

Ionization energy determinations

IE (eV) Method Reference
9.76ESTLuo and Pacey, 1992

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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, Henry's Law data, Gas phase ion energetics 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 Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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 Chuck Anderson, Aldrich Chemical Co.
NIST MS number 107266

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, Henry's Law data, Gas phase ion energetics 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.

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]

Fajans, 1920
Fajans, K., Die Energie der Atombindungen im Diamanten und in aliphatischen Kohlenwasserstoffen, Ber., 1920, 53, 643-665. [all data]

Richards and Jesse, 1910
Richards, T.W.; Jesse, R.H., Jr., The heats of combustion of the octanes and xylenes, J. Am. Chem. Soc., 1910, 32, 268-298. [all data]

Osborne and Ginnings, 1947
Osborne, N.S.; Ginnings, D.C., Measurements of heat of vaporization and heat capacity of a number of hydrocarbons, J. Res. NBS, 1947, 39, 453-477. [all data]

Anonymous, 1957
Anonymous, R., , Am. Pet. Inst. Res. Proj. 6, Carnegie-Mellon Univ., 1957. [all data]

Daubert, 1996
Daubert, T.E., Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes, J. Chem. Eng. Data, 1996, 41, 365-372. [all data]

McMicking and Kay, 1965
McMicking, J.H.; Kay, W.B., Vapor Pressures and Saturated Liquid and Vapor Densities of The Isomeric Heptanes and Isomeric Octanes, Proc., Am. Pet. Inst., Sect. 3, 1965, 45, 75-90. [all data]

Young, 1910
Young, S., The Internal Heat of Vaporization constants of thirty pure substances, Sci. Proc. R. Dublin Soc., 1910, 12, 374. [all data]

Pawlewski, 1883
Pawlewski, B., Critical temperatures of some liquids, Ber. Dtsch. Chem. Ges., 1883, 16, 2633-36. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Osborne and Ginnings, 1947, 2
Osborne, Nathan S.; Ginnings, Defoe C., Measurements of heat of vaporization and heat capacity of a number of hydrocarbons, J. RES. NATL. BUR. STAN., 1947, 39, 5, 453-17, https://doi.org/10.6028/jres.039.031 . [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D., Heats of isomerization of the 18 octanes, J. Res. NBS, 1945, 34, 163-174. [all data]

Turner, Jarrett, et al., 1973
Turner, R.B.; Jarrett, A.D.; Goebel, P.; Mallon, B.J., Heats of hydrogenation. 9. Cyclic acetylenes and some miscellaneous olefins, J. Am. Chem. Soc., 1973, 95, 790-792. [all data]

Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R., Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld, Chem. Ber., 1991, 124, 2499-2521. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]


Notes

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