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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
Deltafgas-45.34 ± 0.28kcal/molCcbProsen and Rossini, 1945ALS
Deltafgas-45.75kcal/molN/ADavies and Gilbert, 1941Value computed using «DELTA»fHliquid° value of -226.7±1.3 kj/mol from Davies and Gilbert, 1941 and «DELTA»vapH° value of 35.3 kj/mol from Prosen and Rossini, 1945.; DRB
Quantity Value Units Method Reference Comment
gas98.351cal/mol*KN/AHuffman H.M., 1961GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
29.959200.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
37.060273.15
39.67 ± 0.26298.15
39.871300.
50.559400.
60.380500.
68.901600.
76.099700.
82.199800.
87.500900.
92.1011000.
96.0991100.
99.5001200.
103.001300.
105.001400.
108.001500.

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-53.77 ± 0.28kcal/molCcbProsen and Rossini, 1945ALS
Deltafliquid-54.18 ± 0.30kcal/molCcbDavies and Gilbert, 1941ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1151.13 ± 0.26kcal/molCcbProsen and Rossini, 1945Corresponding «DELTA»fliquid = -53.75 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1150.57 ± 0.30kcal/molCcbDavies and Gilbert, 1941Corresponding «DELTA»fliquid = -54.31 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid75.179cal/mol*KN/AHuffman, Gross, et al., 1961DH
liquid74.59cal/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 68.87 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
52.481298.15Huffman, Gross, et al., 1961T = 10 to 300 K.; DH
52.01294.8Huffman, Parks, et al., 1930T = 92 to 295 K. Value is unsmoothed experimental datum.; DH

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
Deltar-0.14 ± 0.23kcal/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization
Deltar-0.52 ± 0.27kcal/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
Deltar-28.82 ± 0.31kcal/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
Deltar-25.5 ± 0.2kcal/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
Deltar-83.3 ± 0.1kcal/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
Deltar-93.4 ± 0.2kcal/molChydRoth, Adamczak, et al., 1991liquid phase

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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]

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

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