Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Heptane, 3-methyl-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-50.82 ± 0.27kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
gas111.35 ± 0.20cal/mol*KN/AFinke H.L., 1973GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
31.709200.Scott D.W., 1974Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a good agreement with experimental data available for alkanes. However, large uncertainties could be expected at high temperatures.; GT
41.181273.15
44.4 ± 0.1298.15
44.651300.
57.400400.
68.791500.
78.401600.
86.599700.
93.499800.
99.300900.
104.301000.
108.601100.
112.401200.
116.001300.
119.001400.
122.001500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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-60.35 ± 0.27kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1306.92 ± 0.31kcal/molCcbProsen and Rossini, 1945Corresponding «DELTA»fliquid = -60.32 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid86.66cal/mol*KN/AFinke and Messerly, 1973Thermodynamic properties calculated from a Debye function at 10 K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
59.799298.15Finke and Messerly, 1973T = 10 to 380 K.; DH
59.670298.15Osborne and Ginnings, 1947T = 293 to 318 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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 as indicated in comments:
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

Quantity Value Units Method Reference Comment
Tboil392. ± 1.KAVGN/AAverage of 27 out of 28 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus152. ± 1.KAVGN/AAverage of 15 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple152.65KN/AFinke and Messerly, 1973, 2Uncertainty assigned by TRC = 0.008 K; by exatroplation to 1/f = 0; TRC
Quantity Value Units Method Reference Comment
Tc563.6 ± 0.5KN/ADaubert, 1996 
Tc563.7KN/AMajer and Svoboda, 1985 
Tc563.60KN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Pc25.2 ± 0.4atmN/ADaubert, 1996 
Pc25.127atmN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4000 atm; TRC
Quantity Value Units Method Reference Comment
Vc0.464l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
rhoc2.15 ± 0.04mol/lN/ADaubert, 1996 
rhoc2.15mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.04 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap9.532kcal/molN/AMajer and Svoboda, 1985 
Deltavap9.51 ± 0.05kcal/molCAn, Hu, et al., 1987AC
Deltavap9.51kcal/molN/AReid, 1972AC
Deltavap9.51 ± 0.02kcal/molCOsborne and Ginnings, 1947, 2AC
Deltavap9.520kcal/molCOsborne and Ginnings, 1947ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.045392.1N/AMajer and Svoboda, 1985 
9.58301.AStephenson and Malanowski, 1987Based on data from 286. - 393. K.; AC
9.94271.IPStephenson and Malanowski, 1987Based on data from 238. - 286. K. See also Osborn and Douslin, 1974.; AC
9.15331.MMWillingham, Taylor, et al., 1945Based on data from 316. - 393. 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
238. - 288.4.506771568.919-40.686Osborn and Douslin, 1974Coefficents calculated by NIST from author's data.
315.82 - 392.964.018641331.53-60.555Williamham, Taylor, et al., 1945 

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.789152.6Domalski and Hearing, 1996AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
2.7949152.6574crystaline, IliquidFinke and Messerly, 1973DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.832152.6574crystaline, IliquidFinke and Messerly, 1973DH

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: 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 = Heptane, 3-methyl-

By formula: C8H18 = C8H18

Quantity Value Units Method Reference Comment
Deltar-0.61 ± 0.19kcal/molCisoProsen and Rossini, 1945, 2liquid phase; Calculated from «DELTA»Hc

1-Heptene, 5-methyl- + Hydrogen = Heptane, 3-methyl-

By formula: C8H16 + H2 = C8H18

Quantity Value Units Method Reference Comment
Deltar-29.8 ± 0.1kcal/molChydRogers, Dejroongruang, et al., 1992liquid phase; solvent: Cyclohexane

Heptane, 2-methyl- = Heptane, 3-methyl-

By formula: C8H18 = C8H18

Quantity Value Units Method Reference Comment
Deltar0.45 ± 0.10kcal/molEqkRoganov, Kabo, et al., 1972gas phase; At 1368 K

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 compiled by: Coblentz Society, Inc.

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


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 Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

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

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 NIST Mass Spectrometry Data Center
NIST MS number 343688

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.

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]

Finke H.L., 1973
Finke H.L., 3-Methylpentane and 3-methylheptane: low-temperature thermodynamic properties, J. Chem. Thermodyn., 1973, 5, 247-257. [all data]

Scott D.W., 1974
Scott D.W., Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]

Scott D.W., 1974, 2
Scott D.W., Correlation of the chemical thermodynamic properties of alkane hydrocarbons, J. Chem. Phys., 1974, 60, 3144-3165. [all data]

Finke and Messerly, 1973
Finke, H.L.; Messerly, J.F., 3-Methylpentane and 3-methylheptane: low-temperature thermodynamic properties, J. Chem. Thermodynam., 1973, 5, 247-257. [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]

Finke and Messerly, 1973, 2
Finke, H.L.; Messerly, J.F., 3-Methylpentane and 3-Methylheptane: Low-temperature Thermo. Properties properties, J. Chem. Thermodyn., 1973, 5, 247. [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]

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]

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]

An, Hu, et al., 1987
An, Xuwu; Hu, Riheng; Wang, Hu; Wu, Mali; Zou, Yongkuang, Enthalpies of Vaporization of «alpha»- and «beta»-Pinene, Acta Phys. Chim. Sin., 1987, 3, 6, 668-671, https://doi.org/10.3866/PKU.WHXB19870621 . [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]

Osborn and Douslin, 1974
Osborn, Ann G.; Douslin, Donald R., Vapor-pressure relations for 15 hydrocarbons, J. Chem. Eng. Data, 1974, 19, 2, 114-117, https://doi.org/10.1021/je60061a022 . [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]

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]

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]

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]

Rogers, Dejroongruang, et al., 1992
Rogers, D.W.; Dejroongruang, K.; Samuel, S.D.; Fang, W.; Zhao, Y., Enthalpies of hydrogenation of the octenes and the methylheptenes, J. Chem. Thermodyn., 1992, 24, 561-565. [all data]

Roganov, Kabo, et al., 1972
Roganov, G.N.; Kabo, G.Ya.; Andreevskii, D.N., Thermodynamics of the isomerization of methylpentanes and methylheptanes, Neftekhimiya, 1972, 12, 495-500. [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