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Benzene, n-butyl-

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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:
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

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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-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

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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil456. ± 2.KAVGN/AAverage of 41 out of 44 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus185.1 ± 0.6KAVGN/AAverage of 11 out of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple185.30KN/AMesserly, Todd, et al., 1965, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple185.14KN/AMesserly, Todd, et al., 1965, 2Metastable crystal phase; Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple184.6KN/AHuffman, Parks, et al., 1931, 2Uncertainty assigned by TRC = 0.25 K; TRC
Quantity Value Units Method Reference Comment
Tc660.5 ± 0.5KN/ATsonopoulos and Ambrose, 1995 
Tc660.5KN/AMajer and Svoboda, 1985 
Tc660.05KN/AAmbrose, Broderick, et al., 1967Uncertainty assigned by TRC = 0.5 K; TRC
Tc660.45KN/AAmbrose, Cox, et al., 1960Uncertainty assigned by TRC = 0.1 K; Visual, PRT, IPTS-48, with decomp.; TRC
Tc661.0KN/ASimon, 1957Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Pc28.5 ± 0.4atmN/ATsonopoulos and Ambrose, 1995 
Pc28.49atmN/AAmbrose, Broderick, et al., 1967Uncertainty assigned by TRC = 0.07 atm; TRC
Quantity Value Units Method Reference Comment
Vc0.497l/molN/ATsonopoulos and Ambrose, 1995 
Quantity Value Units Method Reference Comment
rhoc2.01 ± 0.04mol/lN/ATsonopoulos and Ambrose, 1995 
rhoc2.009mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.075 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap12.28kcal/molN/AMajer and Svoboda, 1985 
Deltavap12.1kcal/molN/ARu«7825»icka, Zábranský, et al., 1994AC
Deltavap12.0kcal/molN/AReid, 1972AC
Deltavap12.20 ± 0.70kcal/molVMesserly, Todd, et al., 1965, 3ALS
Deltavap12.0kcal/molN/AProsen, Johnson, et al., 1946DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.290456.4N/AMajer and Svoboda, 1985 
11.3 ± 0.05350.EBSteele, Chirico, et al., 2002Based on data from 343. - 501. K. See also Verevkin, 2006.; AC
10.4 ± 0.05410.EBSteele, Chirico, et al., 2002Based on data from 343. - 501. K.; AC
9.70 ± 0.1450.EBSteele, Chirico, et al., 2002Based on data from 343. - 501. K.; AC
9.0 ± 0.2490.EBSteele, Chirico, et al., 2002Based on data from 343. - 501. K.; AC
12.8258.N/AKasehgari, Mokbel, et al., 1993Based on data from 243. - 403. K.; AC
10.9384.AStephenson and Malanowski, 1987Based on data from 369. - 463. K. See also Forziati, Norris, et al., 1949.; AC
11.5 ± 0.02343.CSvoboda, Charvátová, et al., 1982AC
11.2 ± 0.02358.CSvoboda, Charvátová, et al., 1982AC
11.0 ± 0.02368.CSvoboda, Charvátová, et al., 1982AC
10.8389.N/ALinek, Fried, et al., 1965Based on data from 374. - 454. K. See also Boublik, Fried, et al., 1984.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
343. - 368.17.600.3425660.5Majer 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
369.38 - 457.484.102371577.965-71.772Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.682185.3Domalski and Hearing, 1996AC
2.6240184.6Huffman, Parks, et al., 1931DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
14.2184.6Huffman, Parks, et al., 1931DH

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
2.6910185.14crystaline, IIliquidMesserly, Todd, et al., 1965Metastable crystals.; DH
2.6819185.30crystaline, IliquidMesserly, Todd, et al., 1965DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
14.53185.14crystaline, IIliquidMesserly, Todd, et al., 1965Metastable; DH
14.47185.30crystaline, IliquidMesserly, Todd, et al., 1965DH

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 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

IR Spectrum

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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- 144
NIST MS number 228741

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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.

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]

Messerly, Todd, et al., 1965, 2
Messerly, J.F.; Todd, S.S.; Finke, H.L., Low-Temperature Thermodynamic Prop. of n-Propyl and n-Butylbenzenes, J. Phys. Chem., 1965, 69, 4304-11. [all data]

Huffman, Parks, et al., 1931, 2
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, 3876-88. [all data]

Tsonopoulos and Ambrose, 1995
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons, J. Chem. Eng. Data, 1995, 40, 547-558. [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]

Ambrose, Broderick, et al., 1967
Ambrose, D.; Broderick, B.E.; Townsend, R., The Vapour Pressures above the Normal Boiling Point and the Critical Pressures of Some Aromatic Hydrocarbons, J. Chem. Soc. , 1967, 1967, 1967, 633-41. [all data]

Ambrose, Cox, et al., 1960
Ambrose, D.; Cox, J.D.; Townsend, R., The critical temperatures of forty organic compounds, Trans. Faraday Soc., 1960, 56, 1452. [all data]

Simon, 1957
Simon, M., Methods and Apparatus Used at the Bureau of Physicochemical Standards XV. Critical Constants and Straight-Line Diameters of Ten Hydrocarbons, Bull. Soc. Chim. Belg., 1957, 66, 375-81. [all data]

Ru«7825»icka, Zábranský, et al., 1994
Ru«7825»icka, Vlastimil; Zábranský, Milan; Ru«7825»icka, Kvetoslav; Majer, Vladimír, Vapor pressures for a group of high-boiling alkylbenzenes under environmental conditions, Thermochimica Acta, 1994, 245, 121-144, https://doi.org/10.1016/0040-6031(94)85073-9 . [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]

Messerly, Todd, et al., 1965, 3
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. [all data]

Steele, Chirico, et al., 2002
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturation Line: Measurements for Benzenamine, Butylbenzene, sec -Butylbenzene, tert -Butylbenzene, 2,2-Dimethylbutanoic Acid, Tridecafluoroheptanoic Acid, 2-Butyl-2-ethyl-1,3-propanediol, 2,2,4-Trimethyl-1,3-pentanediol, and 1-Chloro-2-propanol, J. Chem. Eng. Data, 2002, 47, 4, 648-666, https://doi.org/10.1021/je010083e . [all data]

Verevkin, 2006
Verevkin, Sergey P., Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes, The Journal of Chemical Thermodynamics, 2006, 38, 9, 1111-1123, https://doi.org/10.1016/j.jct.2005.11.009 . [all data]

Kasehgari, Mokbel, et al., 1993
Kasehgari, H.; Mokbel, I.; Viton, C.; Jose, J., Vapor pressure of 11 alkylbenzenes in the range 10-3 -- 280 torr, correlation by equation of state, Fluid Phase Equilibria, 1993, 87, 1, 133-152, https://doi.org/10.1016/0378-3812(93)85022-E . [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]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Svoboda, Charvátová, et al., 1982
Svoboda, Václav; Charvátová, Vladimíra; Majer, Vladimír; Hynek, Vladimír, Determination of heats of vaporization and some other thermodynamic properties for four substituted hydrocarbons, Collect. Czech. Chem. Commun., 1982, 47, 2, 543-549, https://doi.org/10.1135/cccc19820543 . [all data]

Linek, Fried, et al., 1965
Linek, J.; Fried, V.; Pick, J., Gleichgewicht flüssigkeit-dampf XXXIV. System äthylbenzol-cumol-butylbenzol unter atmosphärischem druck, Collect. Czech. Chem. Commun., 1965, 30, 5, 1358-1365, https://doi.org/10.1135/cccc19651358 . [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, 2
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]

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, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References