Styrene

• Formula: C₈H₈
• Molecular weight: 104.1491
• IUPAC Standard InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 Copy

  
• IUPAC Standard InChIKey: PPBRXRYQALVLMV-UHFFFAOYSA-N Copy
• CAS Registry Number: 100-42-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Benzene, ethenyl-; Bulstren K-525-19; Cinnamene; Phenethylene; Phenylethene; Phenylethylene; Styrol (German); Styrole; Styrolene; Styropol SO; Vinylbenzene; Vinylbenzol; Ethenylbenzene; Cinnaminol; Cinnamol; Styrol; Benzene, vinyl-; Cinnamenol; Ethylene, phenyl-; NCI-C02200; Stirolo; Styreen; Styren; Styrene monomer; Vinylbenzen; Annamene; NSC 62785; ethenylbenzene (styrene); Vinylbenzene (styrene)
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • References
  • Notes
• Other data available:
  • Gas Chromatography
• Data at other public NIST sites:
  • Computational Chemistry Comparison and Benchmark Database
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  • NIST Polycyclic Aromatic Hydrocarbon Structure Index
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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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

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

Constant pressure heat capacity of liquid

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Enthalpy of fusion

Entropy of fusion

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

 +  =

By formula: C₈H₇^- + H⁺ = C₈H₈

C₃H₉Si⁺ +  = (C₃H₉Si⁺ • )

By formula: C₃H₉Si⁺ + C₈H₈ = (C₃H₉Si⁺ • C₈H₈)

 + 4 =

By formula: C₈H₈ + 4H₂ = C₈H₁₆

(CAS Reg. No. 13822-53-2 • 4294967295) +  = CAS Reg. No. 13822-53-2

By formula: (CAS Reg. No. 13822-53-2 • 4294967295C₈H₈) + C₈H₈ = CAS Reg. No. 13822-53-2

 +  =

By formula: C₈H₈ + H₂ = C₈H₁₀

 +  =

By formula: C₈H₈ + HCl = C₈H₉Cl

 +  =

By formula: HBr + C₈H₈ = C₈H₉Br

=

By formula: C₈H₈ = C₈H₈

=  + 

By formula: C₈H₁₀ = C₈H₈ + H₂

Henry's Law 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 by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

Gas phase ion energetics 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 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)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

 +  =

By formula: C₈H₇^- + H⁺ = C₈H₈

Ion clustering 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C₃H₉Si⁺ +  = (C₃H₉Si⁺ • )

By formula: C₃H₉Si⁺ + C₈H₈ = (C₃H₉Si⁺ • C₈H₈)

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (6 mmHg DILUTED TO A TOTAL PRESSURE OF 600 mmHg WITH N2); DIGILAB FTS-14 (2 CM^-1 RESOLUTION); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution
• GAS (6 mmHg, N2 ADD, TOTAL PRESSURE 600 mmHg); DIGILAB FTS-14; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm^-1 resolution
• SOLUTION (10% IN CCl4 FOR 3800-1333, 10% IN CS2 FOR 1333-660, AND 10% IN CCl4 FOR 660-450 CM^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution
• SOLUTION (2% IN CCl4 FOR 3800-1333, 2% IN CS2 FOR 1333-660, 2% IN CCl4 FOR 660-450 CM^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

• liquid; Bruker Tensor 27 FTIR; 0.4821395 cm^-1 resolution

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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Additional Data

UV/Visible spectrum

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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: 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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Additional Data

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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 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]

Pitzer, Guttman, et al., 1946, 3
Pitzer, K.S.; Guttman, L.; Westrum, E.F., The Heat Capacity, Heats of Fusion and Vaporization, Vapor Pressure Entropy, Vib. Frequencies, and Barrier to Internal Rotation of Styrene, J. Am. Chem. Soc., 1946, 68, 2209. [all data]

Guttman, Westrum, et al., 1943
Guttman, L.; Westrum, E.F.; Pitzer, K.S., The Thermodynamics of Styrene (Phenylethylene) Including the Equilibrium Formation from Ethylbenzene, J. Am. Chem. Soc., 1943, 65, 1246. [all data]

Guttman, 1943
Guttman, L., , Ph.D. Thesis, Univ. Calif., Berkeley, 1943. [all data]

Patnode and Scheiber, 1939
Patnode, Winton.; Scheiber, W.J., The Density, Thermal Expansion, Vapor Pressure, and Refractive Index of Styrene, and the Density and Thermal Expansion of Polystyrene, J. Am. Chem. Soc., 1939, 61, 12, 3449-3451, https://doi.org/10.1021/ja01267a066 . [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]

Chaiyavech and Van Winkle, 1959
Chaiyavech, Pramote; Van Winkle, Matthew, Styrene-Ethylbenzene Vapor-Liquid Equilibria at Reduced Pressures., J. Chem. Eng. Data, 1959, 4, 1, 53-56, https://doi.org/10.1021/je60001a008 . [all data]

Dreyer, Martin, et al., 1955
Dreyer, R.; Martin, W.; von Weber, U., Die S«65533»ttigungsdampfdrucke von Benzol, Toluol, «65533»thylbenzol, Styrol, Cumol und Brombenzol zwischen 10 und 760 Torr, J. Prakt. Chem., 1955, 1, 5-6, 324-328, https://doi.org/10.1002/prac.19550010508 . [all data]

Burchfield, 1942
Burchfield, P.E., Vapor Pressures of Indene, Styrene and Dicyclopentadiene, J. Am. Chem. Soc., 1942, 64, 10, 2501-2501, https://doi.org/10.1021/ja01262a504 . [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 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]

Li and Stone, 1989
Li, X.; Stone, J.A., Determination of the beta silicon effect from a mass spectrometric study of the association of trimethylsilylium ion with alkenes, J. Am. Chem. Soc., 1989, 111, 15, 5586, https://doi.org/10.1021/ja00197a013 . [all data]

Dolliver, Gresham, et al., 1937
Dolliver, M.a.; Gresham, T.L.; Kistiakowsky, G.B.; Vaughan, W.E., Heats of organic reactions. V. Heats of hydrogenation of various hydrocarbons, J. Am. Chem. Soc., 1937, 59, 831-841. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [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]

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]

Nesterova, Kovzel, et al., 1977
Nesterova, T.N.; Kovzel, E.N.; Karaseva, S.Ya.; Rozhnov, A.M., Heats of reaction of the hydrohalogenation of styrene and α-methylstyrene, Vses. Konf. Kalorim. Rasshir. Tezisy Dokl. 7th, 1977, 1, 132. [all data]

Prosen, Johnson, et al., 1947
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heat of combustion and formation of 1,3,5,7-cyclooctatetraene and its heat of isomerization to styrene, J. Am. Chem. Soc., 1947, 69, 2068-2069. [all data]

Ghosh, Ram Das Guha, et al., 1945
Ghosh, J.C.; Ram Das Guha, S.; Roy, A.N., Chemical equilibrium in styrene formation from ethyl-benzene at low pressures, Curr. Sci., 1945, 14, 269. [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]

Rodebush and Feldman, 1946
Rodebush, W.H.; Feldman, I., J. Am. Chem. Soc., 1946, 68, 896. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References

• Symbols used in this document:
  

  AE	Appearance energy
  Cp,gas	Constant pressure heat capacity of gas
  Cp,liquid	Constant pressure heat capacity of liquid
  IE (evaluated)	Recommended ionization energy
  S°gas	Entropy of gas at standard conditions
  S°liquid	Entropy of liquid at standard conditions
  Tboil	Boiling point
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔfusS	Entropy of fusion
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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