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Pentane, 3-methyl-

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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-41.02 ± 0.23kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
gas91.51 ± 0.16cal/mol*KN/AFinke H.L., 1973The entropy values S(323.8 K)=397.46 and S(336.5 K)=400.66 J/mol*K were calculated by [ Scott D.W., 1974] from the experimental data [ Finke H.L., 1973].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
23.64200.Scott D.W., 1974, 2Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, Scott D.W., 1974, 2]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT
31.030273.15
33.49 ± 0.1298.15
33.671300.
43.301400.
51.979500.
59.500600.
65.901700.
71.401800.
76.200900.
80.3011000.
83.9011100.
87.0001200.
90.0001300.
92.0001400.
95.0001500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
36.881332.10Waddington G., 1949GT
40.251367.55
43.430402.35
46.520436.20
49.551471.15

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-48.28 ± 0.23kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Deltacliquid-994.25 ± 0.21kcal/molCcbProsen and Rossini, 1945Corresponding «DELTA»fliquid = -48.26 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid69.91cal/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
45.688298.15Ohnishi, Fujihara, et al., 1989DH
45.648298.15`Benson and D'Arcy, 1986DH
45.617298.15Benson, D'Arcy, et al., 1984DH
45.595298.15Aicart, Kumaran, et al., 1983DH
45.595298.15Benson, D'Arcy, et al., 1983DH
44.72288.19Oguni, Watanabe, et al., 1982T = 80 to 370 K. Unsmoothed experimental datum. Heat capacity measured as a check of the calorimeter's performance.; DH
44.65298.95Czarnota, 1980DH
45.571298.15Finke and Messerly, 1973T = 10 to 330 K.; DH
44.780298.1Stull, 1937T = 90 to 320 K.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
45.609298.15Douslin and Huffman, 1946T = 13 to 300 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:
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

Quantity Value Units Method Reference Comment
Tboil336.4 ± 0.4KAVGN/AAverage of 53 out of 57 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus155.15KN/AHoog, Smittenberg, et al., 1937Uncertainty assigned by TRC = 2. K; TRC
Tfus155.15KN/ABruun and Hicks-Brunn, 1930Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Ttriple110.25KN/AFinke and Messerly, 1973, 2Uncertainty assigned by TRC = 0.006 K; by extrapolation of 1/f to 0; TRC
Quantity Value Units Method Reference Comment
Tc504. ± 4.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Pc30.7 ± 0.6atmAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.368l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
rhoc2.72 ± 0.02mol/lN/ADaubert, 1996 
rhoc2.72mol/lN/AGenco, Teja, et al., 1980Uncertainty assigned by TRC = 0.06 mol/l; TRC
rhoc2.73mol/lN/AKay, 1946Uncertainty assigned by TRC = 0.02 mol/l; by extrapolation of rectilinear diameter to Tc; TRC
Quantity Value Units Method Reference Comment
Deltavap7.24 ± 0.04kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.707336.4N/AMajer and Svoboda, 1985 
7.15331.N/ALoras, Aucejo, et al., 1999Based on data from 316. - 361. K.; AC
7.29308.AStephenson and Malanowski, 1987Based on data from 293. - 338. K.; AC
7.05 ± 0.02313.CMajer, Svoboda, et al., 1979AC
6.76 ± 0.02333.CMajer, Svoboda, et al., 1979AC
6.45 ± 0.02353.CMajer, Svoboda, et al., 1979AC
7.170 ± 0.002303.1CWaddington, Smith, et al., 1949ALS
7.17 ± 0.02303.CWaddington, Smith, et al., 1949AC
6.88 ± 0.02324.CWaddington, Smith, et al., 1949AC
6.72 ± 0.02336.CWaddington, Smith, et al., 1949AC
7.22303.MMWillingham, Taylor, et al., 1945Based on data from 288. - 337. K.; AC

Enthalpy of vaporization

ΔvapH = A exp(-αTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 298. - 353.
A (kcal/mol) 10.81
alpha 0.
beta 0.2703
Tc (K) 504.4
ReferenceMajer and Svoboda, 1985

Antoine Equation Parameters

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

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Temperature (K) A B C Reference
288.44 - 337.233.968061152.368-46.021Williamham, Taylor, et al., 1945

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.27110.3Domalski and Hearing, 1996AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.2675110.26crystaline, IliquidFinke and Messerly, 1973DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
11.496110.26crystaline, 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

Hydrogen + 1-Pentene, 3-methyl- = Pentane, 3-methyl-

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-29.78 ± 0.13kcal/molChydRogers, Crooks, et al., 1987liquid phase
Deltar-30.06 ± 0.63kcal/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane
Deltar-30.61 ± 0.44kcal/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Hexane

n-Hexane = Pentane, 3-methyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Deltar-0.76 ± 0.19kcal/molCisoProsen and Rossini, 1941liquid phase; Calculated from «DELTA»Hc

Hydrogen + 2-Pentene, 3-methyl-, (Z)- = Pentane, 3-methyl-

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-26.43 ± 0.11kcal/molChydRogers, Crooks, et al., 1987liquid phase

Hydrogen + 2-Pentene, 3-methyl-, (E)- = Pentane, 3-methyl-

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-26.31 ± 0.13kcal/molChydRogers, Crooks, et al., 1987liquid phase

Hydrogen + Pentane, 3-methylene- = Pentane, 3-methyl-

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-27.68 ± 0.086kcal/molChydRogers, Crooks, et al., 1987liquid phase

2Hydrogen + 1,3-Butadiene, 2-ethyl- = Pentane, 3-methyl-

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-56.3kcal/molChydRoth, Adamczak, et al., 1991liquid phase

Pentane, 2-methyl- = Pentane, 3-methyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Deltar0.22 ± 0.11kcal/molEqkRoganov, Kabo, et al., 1972gas phase; At 368 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

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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 Japan AIST/NIMC Database- Spectrum MS-NW-1215
NIST MS number 227827

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

Scott D.W., 1974, 2
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]

Pitzer K.S., 1946
Pitzer K.S., The entropies and related properties of branched paraffin hydrocarbons, Chem. Rev., 1946, 39, 435-447. [all data]

Waddington G., 1949
Waddington G., Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane, and 2,3-dimethylbutane, J. Am. Chem. Soc., 1949, 71, 3902-3906. [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]

Ohnishi, Fujihara, et al., 1989
Ohnishi, K.; Fujihara, I.; Murakami, S., Thermodynamic properties of decalins mixed with hexane isomers at 298.15K. 1. Excess enthalpies and excess isobaric heat capacities, Fluid Phase Equilib., 1989, 46, 59-72. [all data]

Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J., Heat capacities of binary mixtures of n-octane with each of the hexane isomers at 298.15 K, Can. J. Chem., 1986, 64, 2139-2141. [all data]

Benson, D'Arcy, et al., 1984
Benson, G.C.; D'Arcy, P.J.; Kumaran, M.K., Heat capacities of binary mixtures of n-heptane with hexane isomers, Thermochim. Acta, 1984, 75, 353-360. [all data]

Aicart, Kumaran, et al., 1983
Aicart, E.; Kumaran, M.K.; Halpin, C.J.; Benson, G.C., Ultrasonic speeds and isentropic compressibilities of 2-methylpentan-1-ol with hexane isomers at 298.15 K, J. Chem. Thermodynam., 1983, 15, 1189-1197. [all data]

Benson, D'Arcy, et al., 1983
Benson, G.C.; D'Arcy, P.J.; Sugamori, M.E., Heat capacities of binary mixtures of 1-hexanol with hexane isomers at 298.15 K, Thermochim. Acta, 1983, 71, 161-166. [all data]

Oguni, Watanabe, et al., 1982
Oguni, M.; Watanabe, K.; Matsuo, T.; Suga, H.; Seki, S., Construction of an adiabatic calorimeter workable under constant high pressure, Bull. Chem. Soc. Japan, 1982, 55, 77-84. [all data]

Czarnota, 1980
Czarnota, I., Heat capacity of 3-methylpentane at high pressures, Bull. Acad. Pol. Sci., Ser. Sci. Chim., 1980, 28(9-10), 651-659. [all data]

Stull, 1937
Stull, D.R., A semi-micro calorimeter for measuring heat capacities at low temperatures, J. Am. Chem. Soc., 1937, 59, 2726-2733. [all data]

Douslin and Huffman, 1946
Douslin, D.R.; Huffman, H.M., Low-temperature thermal data on the five isometric hexanes, J. Am. Chem. Soc., 1946, 68, 1704-1708. [all data]

Hoog, Smittenberg, et al., 1937
Hoog, H.; Smittenberg, J.; Visser, G.H., Composition of the Primary Polymerization Prod. of Propene and Butenes in IIe Congr. Mondial Pet. 2, Sect. 2, Phys. Chim. Raffin- age, p 489, 1937. [all data]

Bruun and Hicks-Brunn, 1930
Bruun, J.H.; Hicks-Brunn, M.M., The Isolation of the Isomers of Hexane from Petroleum, J. Res. Natl. Bur. Stand. (U. S.), 1930, 5, 933. [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]

Genco, Teja, et al., 1980
Genco, J.M.; Teja, A.S.; Kay, W.B., Study of the critical and azeotropic behavior of binary mixtures I critical states of perfluoromethylcyclohexane + isomeric hexane systems, J. Chem. Eng. Data, 1980, 25, 350. [all data]

Kay, 1946
Kay, W.B., The Vapor Pressures and Saturated Liquid and Vapor Densities of the Isomeric Hexanes, J. Am. Chem. Soc., 1946, 68, 1336. [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]

Loras, Aucejo, et al., 1999
Loras, Sonia; Aucejo, Antonio; Muñoz, Rosa, Vapor--liquid equilibria in the systems 3-methylpentane+methyl 1,1-dimethylethyl ether and 3-methylpentane+methyl 1,1-dimethylpropyl ether at 101.3 kPa, Fluid Phase Equilibria, 1999, 156, 1-2, 185-195, https://doi.org/10.1016/S0378-3812(99)00028-X . [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]

Majer, Svoboda, et al., 1979
Majer, Vladimír; Svoboda, Václav; Hála, Slavoj; Pick, Jirí, Temperature dependence of heats of vaporization of saturated hydrocarbons C5-C8; Experimental data and an estimation method, Collect. Czech. Chem. Commun., 1979, 44, 3, 637-651, https://doi.org/10.1135/cccc19790637 . [all data]

Waddington, Smith, et al., 1949
Waddington, G.; Smith, J.C.; Scott, D.W.; Huffman, H.M., Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane and 2,3-dimethylbutane, J. Am. Chem. Soc., 1949, 71, 3902-3906. [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]

Rogers, Crooks, et al., 1987
Rogers, D.W.; Crooks, E.; Dejroongruang, K., Enthalpies of hydrogenation of the hexenes, J. Chem. Thermodyn., 1987, 19, 1209-1215. [all data]

Molnar, Rachford, et al., 1984
Molnar, A.; Rachford, R.; Smith, G.V.; Liu, R., Heats of hydrogenation by a simple and rapid flow calorimetric method, Appl. Catal., 1984, 9, 219-223. [all data]

Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D., Heats of isomerization of the five hexanes, J. Res. NBS, 1941, 27, 289-310. [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]

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