Pentane, 3-ethyl-

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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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-189.7 ± 1.2kJ/molCcbProsen and Rossini, 1945ALS
Δfgas-191.4kJ/molN/ADavies and Gilbert, 1941Value computed using ΔfHliquid° value of -226.7±1.3 kj/mol from Davies and Gilbert, 1941 and ΔvapH° value of 35.3 kj/mol from Prosen and Rossini, 1945.; DRB
Quantity Value Units Method Reference Comment
gas411.50J/mol*KN/AHuffman H.M., 1961GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
125.35200.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
155.06273.15
166.0 ± 1.1298.15
166.82300.
211.54400.
252.63500.
288.28600.
318.40700.
343.92800.
366.10900.
385.351000.
402.081100.
416.311200.
430.951300.
439.321400.
451.871500.

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
Δfliquid-225.0 ± 1.2kJ/molCcbProsen and Rossini, 1945ALS
Δfliquid-226.7 ± 1.3kJ/molCcbDavies and Gilbert, 1941ALS
Quantity Value Units Method Reference Comment
Δcliquid-4816.3 ± 1.1kJ/molCcbProsen and Rossini, 1945Corresponding Δfliquid = -224.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-4814.0 ± 1.3kJ/molCcbDavies and Gilbert, 1941Corresponding Δfliquid = -227.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid314.55J/mol*KN/AHuffman, Gross, et al., 1961DH
liquid312.1J/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 68.87 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
219.58298.15Huffman, Gross, et al., 1961T = 10 to 300 K.; DH
217.6294.8Huffman, Parks, et al., 1930T = 92 to 295 K. Value is unsmoothed experimental datum.; 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil366.6 ± 0.2KAVGN/AAverage of 24 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus154.4 ± 0.2KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple154.5 ± 0.2KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tc540.6 ± 0.4KN/ADaubert, 1996 
Tc540.57KN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4 K; TRC
Tc540.75KN/AEdgar and Calingaert, 1929Uncertainty assigned by TRC = 0.5 K; measured by Keys and Kleinschmidt; TRC
Quantity Value Units Method Reference Comment
Pc28.9 ± 0.4barN/ADaubert, 1996 
Pc28.908barN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4053 bar; TRC
Pc28.979barN/AEdgar and Calingaert, 1929Uncertainty assigned by TRC = 0.5066 bar; measured by Keys and Kleinschmidt; TRC
Quantity Value Units Method Reference Comment
Vc0.416l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
ρc2.41 ± 0.04mol/lN/ADaubert, 1996 
ρc2.41mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.05 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap35.32kJ/molN/AMajer and Svoboda, 1985 
Δvap35.1 ± 0.1kJ/molCSvoboda, 1998AC
Δvap35.2kJ/molN/AReid, 1972AC
Δvap35.2 ± 0.1kJ/molCOsborne and Ginnings, 1947AC
Δvap35.22kJ/molCOsborne and Ginnings, 1947, 2ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
31.12366.6N/AMajer and Svoboda, 1985 
34.5 ± 0.1308.CSvoboda, 1998AC
34.1 ± 0.1315.CSvoboda, 1998AC
33.7 ± 0.1232.CSvoboda, 1998AC
33.3 ± 0.1330.CSvoboda, 1998AC
32.7 ± 0.1338.CSvoboda, 1998AC
32.2 ± 0.1348.CSvoboda, 1998AC
35.2306.AStephenson and Malanowski, 1987Based on data from 291. - 368. K.; AC
35.0309.N/AWillingham, Taylor, et al., 1945Based on data from 294. - 367. K.; AC
34.4323.EBSmith, 1941Based on data from 308. - 391. K. See also Boublik, Fried, et al., 1984.; 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
294.28 - 367.524.004531254.119-53.004Forziati, Norris, et al., 1949Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
9.548154.58Huffman, Gross, et al., 1961DH
9.55154.6Domalski and Hearing, 1996AC
9.460154.3Huffman, Parks, et al., 1930DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
61.77154.58Huffman, Gross, et al., 1961DH
61.31154.3Huffman, Parks, et al., 1930DH

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

Heptane = Pentane, 3-ethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
Δr-0.59 ± 0.96kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization
Δr-2.2 ± 1.1kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization

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

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Δr-120.6 ± 1.3kJ/molChydRogers and Dejroongruang, 1989liquid phase; solvent: Cyclohexane

Hydrogen + 2-Pentene, 3-ethyl- = Pentane, 3-ethyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Δr-106.8 ± 0.8kJ/molChydRogers and Dejroongruang, 1989liquid phase; solvent: Cyclohexane

3Hydrogen + 3-Ethylidene-1,4-pentadiene = Pentane, 3-ethyl-

By formula: 3H2 + C7H10 = C7H16

Quantity Value Units Method Reference Comment
Δr-349. ± 0.4kJ/molChydRoth, Adamczak, et al., 1991liquid phase

3Hydrogen + Cyclopropane, 1,1-diethenyl- = Pentane, 3-ethyl-

By formula: 3H2 + C7H10 = C7H16

Quantity Value Units Method Reference Comment
Δr-391. ± 0.8kJ/molChydRoth, Adamczak, et al., 1991liquid phase

Henry's Law data

Go To: Top, Gas phase thermochemistry data, 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 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
0.00039 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

IR Spectrum

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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

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, Henry's Law 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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Due to licensing restrictions, this spectrum cannot be downloaded.

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-3793
NIST MS number 231049

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, 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]

Davies and Gilbert, 1941
Davies, G.F.; Gilbert, E.C., Heats of combustion and formation of the nine isomeric heptanes in the liquid state, J. Am. Chem. Soc., 1941, 63, 2730-2732. [all data]

Huffman H.M., 1961
Huffman H.M., Low temperature thermodynamic properties of six isomeric heptanes, J. Phys. Chem., 1961, 65, 495-503. [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]

Huffman, Gross, et al., 1961
Huffman, H.M.; Gross, M.E.; Scott, D.W.; McCullough, I.P., Low temperature thermodynamic properties of six isomeric heptanes, J. Phys. Chem., 1961, 65, 495-503. [all data]

Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Thomas, S.B., Thermal data on organic compounds. VIII. The heat capacities, entropies and free energies of the isomeric heptanes, J. Am. Chem. Soc., 1930, 52, 3241-3251. [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]

Edgar and Calingaert, 1929
Edgar, G.; Calingaert, G., Preparation and Properties of the Isomeric Heptanes II. Physical Prop. properties, J. Am. Chem. Soc., 1929, 51, 1540. [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]

Svoboda, 1998
Svoboda, V., Enthalpies of vaporization, and the cohesive and internal energies of 2,2-dimethylpentane, 2,4-dimethylpentane, 2,2,3-trimethylpentane, 2,3,3-trimethylpentane, and 3-ethylpentane, The Journal of Chemical Thermodynamics, 1998, 30, 11, 1411-1417, https://doi.org/10.1006/jcht.1998.0414 . [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
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]

Osborne and Ginnings, 1947, 2
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]

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]

Smith, 1941
Smith, E.R., Boiling points of benzene, 2,2,3-trimethylbutane, 3-ethylpentane, and 2,2,4,4-tetramethylpentane within the range 100 to 1,500 millimeters of mercury, J. RES. NATL. BUR. STAN., 1941, 26, 2, 129-17, https://doi.org/10.6028/jres.026.004 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Forziati, Norris, et al., 1949
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [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, 1941
Prosen, E.J.R.; Rossini, F.D., Heats of isomerization of the nine heptanes, J. Res. NBS, 1941, 27, 519-528. [all data]

Rogers and Dejroongruang, 1989
Rogers, D.W.; Dejroongruang, K., Enthalpies of hydrogenation of the dimethylpentenes, ethylpentenes, methylbutene, and trimethylbutene, J. Chem. Thermodyn., 1989, 21, 1115-1120. [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]


Notes

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