Styrene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas35.11 ± 0.24kcal/molCcbProsen and Rossini, 1945ALS
Δfgas36.21kcal/molN/ALandrieu, Baylocq, et al., 1929Value computed using ΔfHliquid° value of 108.0 kj/mol from Landrieu, Baylocq, et al., 1929 and ΔvapH° value of 43.5 kj/mol from Prosen and Rossini, 1945.; DRB
Δfgas31.43 ± 0.96kcal/molCcbN/AValue computed using ΔfHliquid° from missing citation and ΔvapH° value of 10.5 kcal/mol from Pitzer, Guttman, et al., 1946. recalculated with modern CO2,H2O thermo; estimated uncertainty (NOTE all values in source also have wrong sign); DRB
Δfgas-3.61kcal/molN/AMoureu and Andre, 1914Value computed using ΔfHliquid° value of -58.6 kj/mol from Moureu and Andre, 1914 and ΔvapH° value of 43.5 kj/mol from Prosen and Rossini, 1945.; DRB
Quantity Value Units Method Reference Comment
gas82.48 ± 0.50cal/mol*KN/APitzer K.S., 1946S(298.16 K)=343.38 J/mol*K was obtained from earlier experimental data [ Guttman L., 1943].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
36.16 ± 0.18373.15Scott R.B., 1945GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
10.9450.Thermodynamics Research Center, 1997p=1 bar. Recommended values agree with other statistically calculated values of S(T) and Cp(T) [ Beckett C.W., 1946] within 0.8 and 1.9 J/mol*K, respectively.; GT
12.95100.
15.73150.
19.54200.
26.298273.15
28.726298.15
28.905300.
38.191400.
46.030500.
52.34600.
57.46700.
61.66800.
65.20900.
68.161000.
70.701100.
72.871200.
74.741300.
76.341400.
77.721500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid24.72 ± 0.22kcal/molCcbProsen and Rossini, 1945ALS
Δfliquid25.8kcal/molCcbLandrieu, Baylocq, et al., 1929ALS
Δfliquid20.9 ± 0.96kcal/molCcbN/Arecalculated with modern CO2,H2O thermo; estimated uncertainty (NOTE all values in source also have wrong sign); DRB
Δfliquid-14.0kcal/molCcbMoureu and Andre, 1914ALS
Quantity Value Units Method Reference Comment
Δcliquid-1050. ± 10.kcal/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
liquid57.48cal/mol*KN/AWarfield and Petree, 1961DH
liquid56.781cal/mol*KN/APitzer, Guttman, et al., 1946, 2DH
liquid56.79cal/mol*KN/AGuttman and Westrum, 1943DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
43.79298.15Lebedev, Lebedev, et al., 1985DH
43.64298.16Warfield and Petree, 1961T = 10 to 300 K.; DH
56.31298.Kurbatov, 1950T = 21 to 139 C.; DH
43.700298.15Pitzer, Guttman, et al., 1946, 2T = 15 to 300 K.; DH
43.00298.5Smith and Andrews, 1931T = 102 to 299 K. Value is unsmoothed experimental datum.; DH

Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C8H8+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.464 ± 0.001eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)200.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity193.4kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.464 ± 0.001TEDyke, Ozeki, et al., 1992LL
8.47PEKimura, Katsumata, et al., 1981LLK
8.43PIFu and Dunbar, 1978LLK
8.2 ± 0.1EIReeher, Flesch, et al., 1976LLK
8.42PERabalais and Colton, 1973LLK
8.40 ± 0.02PEMaier and Turner, 1973LLK
8.28 ± 0.04EIBenito, Seidl, et al., 1973LLK
8.53CTSLossing and Semeluk, 1969RDSH
8.43 ± 0.01PEDewar and Worley, 1969RDSH
8.42PETurner, 1966RDSH
8.47 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
8.48PEKobayashi, 1978Vertical value; LLK
8.58PIFu and Dunbar, 1978Vertical value; LLK
8.50PEBruckmann and Klessinger, 1974Vertical value; LLK
8.49PEKobayashi, Yokota, et al., 1973Vertical value; LLK
8.55PEBock, Wagner, et al., 1972Vertical value; LLK
8.55PEBock and Wagner, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+14.90 ± 0.10?EIFranklin and Carroll, 1969RDSH
C4H2+19.85 ± 0.252C2H2+H2EIFranklin and Carroll, 1969RDSH
C4H2+20.22 ± 0.102C2H2+H2EIFranklin and Carroll, 1969RDSH
C4H3+19.61 ± 0.102C2H2+HEIFranklin and Carroll, 1969RDSH
C4H4+17.25 ± 0.152C2H2EIFranklin and Carroll, 1969RDSH
C5H3+17.74 ± 0.10C2H2+CH3?EIFranklin and Carroll, 1969RDSH
C6H5+16.02 ± 0.10C2H2+HEIFranklin and Carroll, 1969RDSH
C6H6+12.38 ± 0.05C2H2EIFranklin and Carroll, 1969RDSH
C6H6+12.30 ± 0.10C2H2EIFranklin and Carroll, 1969RDSH
C8H6+12.72 ± 0.10H2EIFranklin and Carroll, 1969RDSH
C8H7+12.41 ± 0.10HEIFranklin and Carroll, 1969RDSH

De-protonation reactions

styrenide anion + Hydrogen cation = Styrene

By formula: C8H7- + H+ = C8H8

Quantity Value Units Method Reference Comment
Δr391.0 ± 2.5kcal/molTDEqMeot-ner and Kafafi, 1988gas phase; Acid: styrene. AM1 says ortho deprotonation prefered to alpha. Anchored to 88MEO scale.; B
Quantity Value Units Method Reference Comment
Δr383.4 ± 2.0kcal/molTDEqMeot-ner and Kafafi, 1988gas phase; Acid: styrene. AM1 says ortho deprotonation prefered to alpha. Anchored to 88MEO scale.; B

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics 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 formation and combustion of 1,3-butadiene and styrene, J. Res. NBS, 1945, 34, 59-63. [all data]

Landrieu, Baylocq, et al., 1929
Landrieu, P.; Baylocq, F.; Johnson, J.R., Etude thermochimique dans la serie furanique, Bull. Soc. Chim. France, 1929, 45, 36-49. [all data]

Pitzer, Guttman, et al., 1946
Pitzer, K.S.; Guttman, L.; Westrum, E.F., Jr., The heat capacity, heats of fusion and vaporization, vapor pressure, entropy, vibration frequencies and barrier to internal rotation of styrene, J. Am. Chem. Soc., 1946, 68, 2209-22. [all data]

Moureu and Andre, 1914
Moureu, C.; Andre, E., Thermochimie des composes acetyleniques, Ann. Chim. Phys., 1914, 1, 113-145. [all data]

Pitzer K.S., 1946
Pitzer K.S., Jr., The heat capacity, heats of fusion and vaporization, vapor pressure, entropy, vibrational frequencies, and barrier to internal rotation of styrene, J. Am. Chem. Soc., 1946, 68, 2209-2212. [all data]

Guttman L., 1943
Guttman L., Jr., The thermodynamics of styrene (phenylethylene), including equilibrium of formation from ethylbenzene, J. Am. Chem. Soc., 1943, 65, 1246-1247. [all data]

Scott R.B., 1945
Scott R.B., Specific heats of gaseous 1,3-butadiene, isobutene, styrene, and ethylbenzene, J. Res. Nat. Bur. Stand., 1945, 34, 243-254. [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]

Beckett C.W., 1946
Beckett C.W., The thermodynamics of styrene and its methyl derivatives, J. Am. Chem. Soc., 1946, 68, 2213-2214. [all data]

Warfield and Petree, 1961
Warfield, R.W.; Petree, M.C., Thermodynamic properties of polystyrene and styrene, J. Polymer Sci., 1961, 55, 497-505. [all data]

Pitzer, Guttman, et al., 1946, 2
Pitzer, K.S.; Guttman, L.; Westrum, E.F., Jr., The heat capacity, heats of fusion and vaporization, vapor pressure, entropy vibration frequencies and barrier to internal rotation of styrene, J. Am. Chem. Soc., 1946, 68, 2209-2212. [all data]

Guttman and Westrum, 1943
Guttman, L.; Westrum, E.F., Jr., and Pitzer, K.S., The thermodynamics of styrene (phenylethylene), including equilibrium of formation from ethylbenzene, J. Am. Chem. Soc., 1943, 65, 1246-1247. [all data]

Lebedev, Lebedev, et al., 1985
Lebedev, B.V.; Lebedev, N.K.; Smirnova, N.N.; Kozyreva, N.M.; Kirillin, A.I.; Korshak, V.V., The isotope effect in the thermodynamic parameters of polymerization of styrene, Dokl. Akad. Nauk, 1985, SSSR 281, 379-383. [all data]

Kurbatov, 1950
Kurbatov, V.Ya., Specific heats of liquids. III. Specific heat of hydrocarbons with several noncondensed rings, Zhur. Obshch. Khim., 1950, 20, 1139-1144. [all data]

Smith and Andrews, 1931
Smith, R.H.; Andrews, D.H., Thermal energy studies. I. Phenyl derivatives of methane, ethane and some related compounds. J. Am. Chem. Soc., 1931, 53, 3644-3660. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Dyke, Ozeki, et al., 1992
Dyke, J.M.; Ozeki, H.; Takahashi, M.; Cockett, M.C.R.; Kimura, K., A study of phenylacetylene and styrene, and their argon complexes PA-Ar and ST-Ar with laser threshold photoelectron spectroscopy, J. Chem. Phys., 1992, 97, 8926. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Fu and Dunbar, 1978
Fu, E.W.; Dunbar, R.C., Photodissociation spectroscopy and structural rearrangements in ions of cyclooctatetraene, styrene and related molecules, J. Am. Chem. Soc., 1978, 100, 2283. [all data]

Reeher, Flesch, et al., 1976
Reeher, J.R.; Flesch, G.D.; Svec, H.J., The mass spectra and ionization potentials of the neutral fragments produced during the electron bombardment of aromatic compounds, Org. Mass Spectrom., 1976, 11, 154. [all data]

Rabalais and Colton, 1973
Rabalais, J.W.; Colton, R.J., Electronic interaction between the phenyl group and its unsaturated substituents, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 83. [all data]

Maier and Turner, 1973
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part 2. Phenylethylenes, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 196. [all data]

Benito, Seidl, et al., 1973
Benito, I.; Seidl, H.; Bock, H., Efectos electronicos y estericos de sustituyentes alquilicos y silicicos sobre el sistema electronico π del estireno, Rev. Fac. Cienc. Univ. Oviedo, 1973, 14, 95. [all data]

Lossing and Semeluk, 1969
Lossing, F.P.; Semeluk, G.P., Threshold ionization efficiency curves for monoenergetic electron impact on H2, D2, CH4 and CD4, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 408. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Turner, 1966
Turner, D.W., Ionization potentials, Advan. Phys. Org. Chem., 1966, 4, 31. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Kobayashi, 1978
Kobayashi, T., A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes, Phys. Lett., 1978, 69, 105. [all data]

Bruckmann and Klessinger, 1974
Bruckmann, P.; Klessinger, M., Photoelektronenspektren organischer verbindungen. V. Wechselwirkung kleiner ringe mit π-systemen, Chem. Ber., 1974, 107, 1108. [all data]

Kobayashi, Yokota, et al., 1973
Kobayashi, T.; Yokota, K.; Nagakura, S., Photoelectron spectra of styrenes, J. Electron Spectrosc. Relat. Phenom., 1973, 3, 449. [all data]

Bock, Wagner, et al., 1972
Bock, H.; Wagner, G.; Kroner, J., Photoelektronenspektren und molekuleigenschaften, XIV. Die delokalisation des schwefel-elektronenpaar in CH3S-substituierten aromaten, Chem. Ber., 1972, 105, 3850. [all data]

Bock and Wagner, 1972
Bock, H.; Wagner, G., Electron lone pairs in organic sulfides and disulfides, Angew. Chem. Int. Ed. Engl., 1972, 11, 119. [all data]

Franklin and Carroll, 1969
Franklin, J.L.; Carroll, S.R., The effect of molecular structure on ionic decomposition. I. An electron impact study of seven C8H8 isomers, J. Am. Chem. Soc., 1969, 91, 5940. [all data]

Meot-ner and Kafafi, 1988
Meot-ner, M.; Kafafi, S.A., Carbon Acidities of Aromatic Compounds, J. Am. Chem. Soc., 1988, 110, 19, 6297, https://doi.org/10.1021/ja00227a003 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References