Benzene, propyl-

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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas7.82 ± 0.84kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
gas397.86J/mol*KN/AMesserly J.F., 1965S(298.15 K) estimated by the method of increments [ Thermodynamics Research Center, 1997, Taylor W.J., 1946] is about 2.5 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
Δfliquid-38.4 ± 0.84kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
Δcliquid-5218.24 ± 0.67kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; Corresponding Δfliquid = -38.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-5214.8kJ/molCcbRichards and Barry, 1915At 291 K; Corresponding Δfliquid = -41.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid287.78J/mol*KN/AMesserly, Todd, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
214.72298.15Messerly, Todd, et al., 1965T = 10 to 370 K.; DH
184.295.Tschamler, 1948DH

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
Tboil432. ± 2.KAVGN/AAverage of 41 out of 46 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus173. ± 2.KAVGN/AAverage of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple173.59KN/AMesserly, Todd, et al., 1965, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple171.6KN/AMesserly, Todd, et al., 1965, 2Metastable crystal phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Tc638.4 ± 0.1KN/ATsonopoulos and Ambrose, 1995 
Tc638.24KN/AAmbrose, Broderick, et al., 1967Uncertainty assigned by TRC = 0.1 K; TRC
Tc638.36KN/AAmbrose, Cox, et al., 1960Uncertainty assigned by TRC = 0.3 K; Visual, PRT, IPTS-48; TRC
Tc639.2KN/ASimon, 1957Uncertainty assigned by TRC = 0.4 K; TRC
Tc638.8KN/AAltschul, 1893Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Pc32.00 ± 0.10barN/ATsonopoulos and Ambrose, 1995 
Pc32.00barN/AAmbrose, Broderick, et al., 1967Uncertainty assigned by TRC = 0.06 bar; TRC
Pc31.70barN/AAltschul, 1893Uncertainty assigned by TRC = 0.049 bar; TRC
Quantity Value Units Method Reference Comment
Vc0.440l/molN/ATsonopoulos and Ambrose, 1995 
Quantity Value Units Method Reference Comment
ρc2.27 ± 0.010mol/lN/ATsonopoulos and Ambrose, 1995 
ρc2.269mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap46.0 ± 0.8kJ/molAVGN/AAverage of 8 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
42.7363.A,MMStephenson and Malanowski, 1987Based on data from 348. to 433. K. See also Forziati, Norris, et al., 1949 and Willingham, Taylor, et al., 1945.; AC
43.8355.N/APaul, Krug, et al., 1986Based on data from 340. to 391. K.; 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
348.97 to 433.394.075841490.963-66.0Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
9.27173.6Acree, 1991AC

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
8.498171.67crystaline, IIliquidMesserly, Todd, et al., 1965DH
9.268173.60crystaline, IliquidMesserly, Todd, et al., 1965Metastable crystals.; DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
49.50171.67crystaline, IIliquidMesserly, Todd, et al., 1965DH
53.39173.60crystaline, IliquidMesserly, Todd, et al., 1965Metastable; DH

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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
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

Nitric oxide anion + Benzene, propyl- = (Nitric oxide anion • Benzene, propyl-)

By formula: NO- + C9H12 = (NO- • C9H12)

Quantity Value Units Method Reference Comment
Δr189.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Chlorine anion + Benzene, propyl- = (Chlorine anion • Benzene, propyl-)

By formula: Cl- + C9H12 = (Cl- • C9H12)

Quantity Value Units Method Reference Comment
Δr20.9kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
23.300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Hydrogen + trans-β-Methylstyrene = Benzene, propyl-

By formula: H2 + C9H10 = C9H12

Quantity Value Units Method Reference Comment
Δr-105.9 ± 1.3kJ/molChydAbboud, Jimenez, et al., 1995liquid phase; solvent: Hyrocarbon; Like gas phase; ALS

Hydrogen + Benzene, 2-propenyl- = Benzene, propyl-

By formula: H2 + C9H10 = C9H12

Quantity Value Units Method Reference Comment
Δr-126. ± 0.8kJ/molChydRogers and McLafferty, 1971liquid phase; solvent: Hydrocarbon; ALS

2Hydrogen + Benzene, 1-propynyl- = Benzene, propyl-

By formula: 2H2 + C9H8 = C9H12

Quantity Value Units Method Reference Comment
Δr-260.2 ± 2.0kJ/molChydDavis, Allinger, et al., 1985liquid phase; solvent: Hexane; ALS

Benzene, propyl- + 3Hydrogen = Cyclohexane, propyl-

By formula: C9H12 + 3H2 = C9H18

Quantity Value Units Method Reference Comment
Δr-210.kJ/molEqkMiki, 1975gas phase; GC; 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)

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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

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-3287
NIST MS number 228007

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.


UV/Visible spectrum

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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Kusakov, et al., 1963
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 20004
Instrument unknown
Boiling point 159.2

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Prosen, Gilmont, et al., 1945
Prosen, E.J.; Gilmont, R.; Rossini, F.D., Heats of combustion of benzene, toluene, ethyl-benzene, o-xylene, m-xylene, p-xylene, n-propylbenzene, and styrene, J. Res. NBS, 1945, 34, 65-70. [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]

Richards and Barry, 1915
Richards, T.W.; Barry, F., The heats of combustion of aromatic hydrocarbons and hexamethylene, J. Am. Chem. Soc., 1915, 37, 993-1020. [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]

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]

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]

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]

Altschul, 1893
Altschul, M., The critical values of some organic compounds, Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1893, 11, 577. [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]

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]

Paul, Krug, et al., 1986
Paul, Hanns-Ingolf; Krug, Joseph; Knapp, Helmut, Measurements of VLE, hE and vE for binary mixtures of n-alkanes with n-alkylbenzenes, Thermochimica Acta, 1986, 108, 9-27, https://doi.org/10.1016/0040-6031(86)85073-0 . [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]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Abboud, Jimenez, et al., 1995
Abboud, J.-L.M.; Jimenez, P.; Roux, M.V.; Turrion, C.; Lopez-Mardomingo, C.; Podosenin, A.; Rogers, D.W.; Liebman, J.F., Interrelations of the energetics of amides and alkenes: enthalpies of formation of N,N-dimethyl dertivatives of pivalamide, 1-adamantylcarboxamide and benzamide, and of styrene and its a-, trans-β- and β,β-methylated derivates, J. Phys. Org. Chem., 1995, 8, 15-25. [all data]

Rogers and McLafferty, 1971
Rogers, D.W.; McLafferty, F.J., A new hydrogen calorimeter. Heats of hydrogenation of allyl and vinyl unsaturation adjacent to a ring, Tetrahedron, 1971, 27, 3765-3775. [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]

Miki, 1975
Miki, Y., The thermodynamic properties of C9H18 naphthenes. I. The determination of the equilibrium constants of the hydrogenation of propyl- and isopropylbenzene and ethyltoluenes, Bull. Chem. Soc. Jpn., 1975, 48, 201-208. [all data]

Kusakov, et al., 1963
Kusakov, M.M., et al., Ultraviolet Absorption Spectra of Aromatic Hydrocarbons, 1963, 44. [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), UV/Visible spectrum, References