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Benzene, (1-methylethyl)-

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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
Deltafgas3.9 ± 1.1kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
gas386.53J/mol*KN/AKishimoto K., 1973GT

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-41.2 ± 1.1kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-5215.44 ± 0.96kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; Corresponding «DELTA»fliquid = -41.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-5218.6kJ/molCcbRichards and Barry, 1915At 291 K; Corresponding «DELTA»fliquid = -38.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid277.57J/mol*KN/AKishimoto, Suga, et al., 1973DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
214.4295.96Andolenko and Grigor'ev, 1979T = 296 to 413 K. Unsmoothed experimental datum given as 1.784 kJ/kg*K.; DH
215.40298.15Kishimoto, Suga, et al., 1973T = 14 to 314 K. Glass, 14 to 126 K.; DH
209.41299.8Schlinger and Sage, 1952T = 300 to 366 K.; DH
213.0298.Kurbatov, 1947T = 16 to 153°C, mean Cp, four temperatures.; DH
198.7302.0de Kolossowsky and Udowenko, 1934DH
198.7302.0Kolosovskii and Udovenko, 1934DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
BS - Robert L. Brown and Stephen E. Stein
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
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil425. ± 1.KAVGN/AAverage of 58 out of 64 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus177.0 ± 0.7KAVGN/AAverage of 13 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple177.13KN/AKishimoto, Suga, et al., 1973, 2Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Tc631.0 ± 0.5KN/ATsonopoulos and Ambrose, 1995 
Tc631.1KN/AAmbrose and Grant, 1957Uncertainty assigned by TRC = 0.15 K; TRC
Tc624.55KN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 2. K; TRC
Tc635.9KN/AAltschul, 1893Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Pc32.1 ± 0.4barN/ATsonopoulos and Ambrose, 1995 
Pc32.09barN/AAmbrose, Broderick, et al., 1967Uncertainty assigned by TRC = 0.06 bar; TRC
Pc27.8644barN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 1.5199 bar; TRC
Pc31.60barN/AAltschul, 1893Uncertainty assigned by TRC = 0.0588 bar; TRC
Quantity Value Units Method Reference Comment
rhoc2.32mol/lN/AHales and Townsend, 1972Uncertainty assigned by TRC = 0.008 mol/l; from fit of obs data to 490 K to Rideal's equation; TRC
Quantity Value Units Method Reference Comment
Deltavap44. ± 5.kJ/molAVGN/AAverage of 9 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
41.2364.N/ACepeda, Gonzalez, et al., 1989Based on data from 349. - 426. K.; AC
42.1354.AStephenson and Malanowski, 1987Based on data from 339. - 433. K.; AC
41.9358.MMForziati, Norris, et al., 1949Based on data from 343. - 426. K. See also Willingham, Taylor, et al., 1945.; 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
343.17 - 426.524.054191455.811-65.948Williamham, Taylor, et al., 1945

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
7.326177.13Kishimoto, Suga, et al., 1973DH
7.32177.1Kishimoto, Suga, et al., 1973AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
41.36177.13Kishimoto, Suga, et al., 1973DH
41.37177.1Kishimoto, Suga, et al., 1973, 2CAL

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:
B - John E. Bartmess
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

C9H11- + Hydrogen cation = Benzene, (1-methylethyl)-

By formula: C9H11- + H+ = C9H12

Quantity Value Units Method Reference Comment
Deltar1585. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1560. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Nitric oxide anion + Benzene, (1-methylethyl)- = (Nitric oxide anion bullet Benzene, (1-methylethyl)-)

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

Quantity Value Units Method Reference Comment
Deltar189.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, (1-methylethyl)- = (Chlorine anion bullet Benzene, (1-methylethyl)-)

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

Quantity Value Units Method Reference Comment
Deltar23.0kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

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

Hydrogen + α-Methylstyrene = Benzene, (1-methylethyl)-

By formula: H2 + C9H10 = C9H12

Quantity Value Units Method Reference Comment
Deltar-111.3 ± 2.1kJ/molChydAbboud, Jimenez, et al., 1995liquid phase; solvent: Hyrocarbon; Like gas phase; ALS

Benzene, 1-chloro-2-(1-methylethyl)- + Benzene = Benzene, chloro- + Benzene, (1-methylethyl)-

By formula: C9H11Cl + C6H6 = C6H5Cl + C9H12

Quantity Value Units Method Reference Comment
Deltar-0.59 ± 0.42kJ/molEqkNesterova, Rozhnov, et al., 1985liquid phase; ALS

Benzene, 1-methyl-3-(1-methylethyl)- + Benzene = Toluene + Benzene, (1-methylethyl)-

By formula: C10H14 + C6H6 = C7H8 + C9H12

Quantity Value Units Method Reference Comment
Deltar0.0 ± 0.6kJ/molEqkTsvetkov, Rozhnov, et al., 1985liquid phase; ALS

2Benzene, (1-methylethyl)- = Benzene, 1,4-bis(1-methylethyl)- + Benzene

By formula: 2C9H12 = C12H18 + C6H6

Quantity Value Units Method Reference Comment
Deltar1.5 ± 0.63kJ/molEqkPopov, Rozhnov, et al., 1974gas phase; ALS

2Benzene, (1-methylethyl)- = Benzene + Benzene, 1,3-bis(1-methylethyl)-

By formula: 2C9H12 = C6H6 + C12H18

Quantity Value Units Method Reference Comment
Deltar1.5 ± 0.59kJ/molEqkPopov, Rozhnov, et al., 1974gas phase; ALS

3Hydrogen + Benzene, (1-methylethyl)- = Cyclohexane, (1-methylethyl)-

By formula: 3H2 + C9H12 = C9H18

Quantity Value Units Method Reference Comment
Deltar-208.kJ/molEqkMiki, 1975gas phase; GC; ALS

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes

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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 114201

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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.

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]

Kishimoto K., 1973
Kishimoto K., Calorimetric study of the glassy state. VIII. Heat capacity and relaxational phenomena of isopropylbenzene, Bull Chem. Soc. Japan, 1973, 46, 3020-3031. [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]

Kishimoto, Suga, et al., 1973
Kishimoto, K.; Suga, H.; Syuzo, S., Calorimetric study of the glassy state. VIII. Heat capacity and relaxational phenomena of isopropylbenzene, Bull. Chem. Soc. Japan, 1973, 46, 3020-3031. [all data]

Andolenko and Grigor'ev, 1979
Andolenko, R.A.; Grigor'ev, B.A., Investigation of isobaric heat capacity of aromatic hydrocarbons at atmospheric pressure, Iaz. Vyssh. Ucheb. Zaved., Neft i Gaz (11), 1979, 78, 90. [all data]

Schlinger and Sage, 1952
Schlinger, W.G.; Sage, B.H., Isobaric heat capacities at bubble point. cis-2-butene, isopropylbenzene, and n-decane, Ind. Eng. Chem., 1952, 44, 2454-2456. [all data]

Kurbatov, 1947
Kurbatov, V.Ya., Specific heat of liquids. I. Specific heat of benzenoid hydrocarbons, Zhur. Obshch. Khim., 1947, 17, 1999-2003. [all data]

de Kolossowsky and Udowenko, 1934
de Kolossowsky, N.; Udowenko, W.W., Determination des chaleurs specifiques des liquides, Compt. rend., 1934, 198, 1394-1395. [all data]

Kolosovskii and Udovenko, 1934
Kolosovskii, N.A.; Udovenko, W.W., Specific heat of liquids. II., Zhur. Obshchei Khim., 1934, 4, 1027-1033. [all data]

Kishimoto, Suga, et al., 1973, 2
Kishimoto, K.; Suga, H.; Seki, S., Calorimetric Study of the Glassy State. VIII. Heat Capacity and Relaxational Phenomena of Isopropylbenzene, Bull. Chem. Soc. Japan, 1973, 46, 10, 3020, https://doi.org/10.1246/bcsj.46.3020 . [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 and Grant, 1957
Ambrose, D.; Grant, D.G., The Critical Temperatures of Some Hydrocarbons and Pyridine Bases, Trans. Faraday Soc., 1957, 53, 771. [all data]

Glaser and Ruland, 1957
Glaser, F.; Ruland, H., Untersuchungsen über dampfdruckkurven und kritische daten einiger technisch wichtiger organischer substanzen, Chem. Ing. Techn., 1957, 29, 772. [all data]

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

Hales and Townsend, 1972
Hales, J.L.; Townsend, R., Liquid Densities from 293 to 490 K of Nine Aromatic Hydrocarbons, J. Chem. Thermodyn., 1972, 4, 763-72. [all data]

Cepeda, Gonzalez, et al., 1989
Cepeda, Emilio; Gonzalez, Cristina; Resa, Jose M., Isobaric vapor-liquid equilibrium for the cumene-phenol system, J. Chem. Eng. Data, 1989, 34, 3, 270-273, https://doi.org/10.1021/je00057a004 . [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]

Williamham, Taylor, et al., 1945
Williamham, 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. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [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-«beta»- and «beta»,«beta»-methylated derivates, J. Phys. Org. Chem., 1995, 8, 15-25. [all data]

Nesterova, Rozhnov, et al., 1985
Nesterova, T.N.; Rozhnov, A.M.; Malova, T.N.; Kovzel, E.N., Molar enthalpies of formation of isopropylchlorobenzenes derived from equilibrium measurements, J. Chem. Thermodyn., 1985, 17, 649-656. [all data]

Tsvetkov, Rozhnov, et al., 1985
Tsvetkov, V.F.; Rozhnov, A.M.; Nesterova, T.N., Study of the equilibrium of isomerization and transalkylation of isopropyltoluenes, Neftekhimiya, 1985, 53-57. [all data]

Popov, Rozhnov, et al., 1974
Popov, V.E.; Rozhnov, A.M.; Satronov, V.S.; Volkova, A.G., Disproportionation equilibrium for isopropylbenzene, Neftekhimiya, 1974, 14, 364-367. [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]


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