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

Benzene, n-butyl-

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, Reaction thermochemistry data, 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:
DRB - Donald R. Burgess, Jr.
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-3.06kcal/molN/AGood, 1975Value computed using «DELTA»fHliquid° value of -62.9±1.2 kj/mol from Good, 1975 and «DELTA»vapH° value of 50.1 kj/mol from Prosen, Johnson, et al., 1946.; DRB
Deltafgas-3.30 ± 0.31kcal/molCcbProsen, Johnson, et al., 1946Heat of combustion for gas phase =-1415.44 kcal/mol; ALS
Quantity Value Units Method Reference Comment
gas104.65cal/mol*KN/AMesserly J.F., 1965S(298.15 K) estimated by the method of increments [ Thermodynamics Research Center, 1997, Taylor W.J., 1946] is 1-2 J/mol*K larger than experimental one.; GT

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, 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-15.04 ± 0.29kcal/molCcbGood, 1975see Good, 1973; ALS
Deltafliquid-15.28 ± 0.30kcal/molCcbProsen, Johnson, et al., 1946Heat of combustion for gas phase =-1415.44 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1403.68 ± 0.26kcal/molCcbGood, 1975see Good, 1973; Corresponding «DELTA»fliquid = -15.04 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1403.46 ± 0.27kcal/molCcbProsen, Johnson, et al., 1946Heat of combustion for gas phase =-1415.44 kcal/mol; Corresponding «DELTA»fliquid = -15.26 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid76.771cal/mol*KN/AMesserly, Todd, et al., 1965DH
liquid76.79cal/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 78.95 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
57.6298.15Good, 1973DH
58.160298.15Messerly, Todd, et al., 1965T = 10 to 380 K.; DH
48.5293.Tschamler, 1948DH
57.41298.2Huffman, Parks, et al., 1931T = 94 to 298 K. Value is unsmoothed experimental datum.; DH

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - 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

C6H7N+ + Benzene, n-butyl- = (C6H7N+ bullet Benzene, n-butyl-)

By formula: C6H7N+ + C10H14 = (C6H7N+ bullet C10H14)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar13.9kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.3330.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

2Hydrogen + Benzene, 1-butynyl- = Benzene, n-butyl-

By formula: 2H2 + C10H10 = C10H14

Quantity Value Units Method Reference Comment
Deltar-62.70 ± 0.16kcal/molChydDavis, Allinger, et al., 1985liquid phase; solvent: Hexane; ALS

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.

Good, 1975
Good, W.D., The standard enthalpies of combustion and formation of n-butylbenzene, the dimethylethylbenzenes, and the tetramethylbenzenes in the condensed state, J. Chem. Thermodyn., 1975, 7, 49-59. [all data]

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes, J. Res. NBS, 1946, 36, 455-461. [all data]

Messerly J.F., 1965
Messerly J.F., Low-temperature thermodynamic properties of n-propyl- and n-butyl-benzene, J. Phys. Chem., 1965, 69, 4304-4310. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Taylor W.J., 1946
Taylor W.J., Heats, equilibrium constants, and free energies of formation of the alkylbenzenes, J. Res. Nat. Bur. Stand., 1946, 37, 95-122. [all data]

Good, 1973
Good, W.D., The enthalpies of combustion and formation of n-butylbenzene, the diethylbenzenes, the methyl-n-propylbenzenes, and the methyl-iso-propylbenzenes, J. Chem. Thermodyn., 1973, 5, 707-714. [all data]

Messerly, Todd, et al., 1965
Messerly, J.F.; Todd, S.S.; Finke, H.L., Low-temperature thermodynamic properties of n-propyl- and n-butylbenzene, J. Phys. Chem., 1965, 69, 4304-4311. [all data]

Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M., Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc., 1931, 53, 3876-3888. [all data]

Tschamler, 1948
Tschamler, H., Uber binare flussige Mischungen I. Mischungswarment, Volumseffekte und Zustandsdiagramme von chlorex mit benzol und n-alkylbenzolen, Monatsh. Chem., 1948, 79, 162-177. [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

Davis, Allinger, et al., 1985
Davis, H.E.; Allinger, N.L.; Rogers, D.W., Enthalpies of hydrogenation of phenylalkynes: indirect determination of the enthalpy of formation of diphenylcyclopropenone, J. Org. Chem., 1985, 50, 3601-3604. [all data]


Notes

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