α-Methylstyrene

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Phase change data

Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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:
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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil438. ± 4.KAVGN/AAverage of 15 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus249.05KN/AAnonymous, 1952Uncertainty assigned by TRC = 0.3 K; TRC
Tfus247.22KN/AAnonymous, 1946Uncertainty assigned by TRC = 0.6 K; TRC
Tfus249.94KN/AStull, 1945Uncertainty assigned by TRC = 0.25 K; TRC
Tfus244.83KN/AAnonymous, 1943Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Tc645.KN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 6. K; TRC
Quantity Value Units Method Reference Comment
Pc35.50barN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 3.00 bar; derived from fit of obs. vapor pressure; TRC
Quantity Value Units Method Reference Comment
ρc2.44mol/lN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 0.13 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap48.9 ± 0.3kJ/molGSVerevkin, 1999Based on data from 274. to 314. K.; AC
Δvap48.6 ± 0.4kJ/molEBSteele, Chirico, et al., 1997, 2Based on data from 331. to 467. K.; AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
49.2 ± 0.3294.GSVerevkin, 1999Based on data from 274. to 314. K.; AC
45.9 ± 0.3340.EBSteele, Chirico, et al., 1997, 2Based on data from 331. to 467. K.; AC
43.3 ± 0.3380.EBSteele, Chirico, et al., 1997, 2Based on data from 331. to 467. K.; AC
40.6 ± 0.3420.EBSteele, Chirico, et al., 1997, 2Based on data from 331. to 467. K.; AC
37.7 ± 0.5460.EBSteele, Chirico, et al., 1997, 2Based on data from 331. to 467. K.; AC
44.3358.AStephenson and Malanowski, 1987Based on data from 343. to 493. K.; AC
44.8368.AStephenson and Malanowski, 1987Based on data from 353. to 413. 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 Comment
280.6 to 438.65.219672326.8677.23Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
11.924250.78Lebedev and Rabinovich, 1971DH
11.92250.8Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
47.55250.78Lebedev and Rabinovich, 1971DH

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:


Gas phase ion energetics data

Go To: Top, Phase change data, Gas Chromatography, 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

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 C9H10+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)864.2kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity835.3kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.3 ± 0.1EIKoppel, Schwarz, et al., 1974LLK
8.18 ± 0.04EIBenito, Seidl, et al., 1973LLK
8.35 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
8.50PEChizhov, Timoshenko, et al., 1986Vertical value; LBLHLM
8.52PEKobayashi, Yokota, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C9H9+11.8 ± 0.1HEIKoppel, Schwarz, et al., 1974LLK

De-protonation reactions

C9H9- + Hydrogen cation = α-Methylstyrene

By formula: C9H9- + H+ = C9H10

Quantity Value Units Method Reference Comment
Δr1613. ± 23.kJ/molG+TSBartmess and Burnham, 1984gas phase; between H2O, MeOH; B
Quantity Value Units Method Reference Comment
Δr1586. ± 23.kJ/molIMRBBartmess and Burnham, 1984gas phase; between H2O, MeOH; B

Gas Chromatography

Go To: Top, Phase change 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1010.948.Skrbic and Vojinovic-Miloradov, 1994 
CapillaryOV-101100.973.Engewald, Topalova, et al., 1987Column length: 50. m; Column diameter: 0.30 mm
CapillarySqualane106.960.Kugucheva and Mashinsky, 1983He; Column length: 100. m
CapillarySqualane96.958.Kugucheva and Mashinsky, 1983He; Column length: 100. m
CapillarySE-3070.966.4Tóth, 1983N2; Column length: 15. m; Column diameter: 0.25 mm
CapillarySE-30130.980.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySE-3080.968.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
PackedApiezon L150.1016.Jaworski, 1982Column length: 3. m
CapillarySqualane86.957.8Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.960.Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101100.972.5Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101120.977.4Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101140.983.1Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillarySqualane86.957.8Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.960.0Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySE-3065.963.1Svob, Deur-Siftar, et al., 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySE-3065.963.1Svob, Deur-Siftar, et al., 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySE-3065.963.2Svob, Deur-Siftar, et al., 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySE-3065.963.1Svob, Deur-Siftar, et al., 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySE-3065.963.1Svob, Deur-Siftar, et al., 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySE-3065.963.5Svob and Deur-Siftar, 1974He; Column length: 25.5 m; Column diameter: 0.5 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M110.1357.2Boneva and Vassilev, 199650. m/0.32 mm/0.3 μm, N2
CapillaryCarbowax 20M120.1366.Boneva and Vassilev, 199650. m/0.32 mm/0.3 μm, N2
CapillaryPEG-20M70.1320.9Tóth, 1983N2; Column length: 30. m; Column diameter: 0.3 mm
PackedCarbowax 20M150.1353.3Ellis and Still, 1979Chromosorb W, AW-DMCS
PackedCarbowax 20M115.1351.4Ellis and Still, 1979Chromosorb G
PackedCarbowax 20M115.1352.2Ellis and Still, 1979Chromosorb G
PackedCarbowax 20M165.1363.Ellis and Still, 1979, 2Chromosorb W, AW-DMCS
CapillaryCarbowax 20M90.1300.1Döring, Estel, et al., 1974Column length: 100. m; Column diameter: 0.2 mm
PackedPEG-20M120.1294.7Still, Evans, et al., 1972Chromosorb G; Column length: 3. m
PackedPEG-20M120.1295.6Still, Evans, et al., 1972Chromosorb G; Column length: 3. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS986.Elmore, Cooper, et al., 20050. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryDB-5987.9Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-1980.0Helmig, Klinger, et al., 199960. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; Tend: 175. C
CapillaryDB-1964.9Helmig, Pollock, et al., 199630. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C
PackedSE-30985.Fischer and Kusch, 1990Chromosorb W AW (80-100 mesh), 5. K/min; Column length: 1.5 m; Tstart: 60. C; Tend: 280. C
CapillarySE-54974.0Shapi and Hesso, 199025. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min
CapillarySE-54974.0Shapi and Hesso, 199025. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min
CapillarySE-54974.0Shapi and Hesso, 199025. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-1966.Mattinen, Tuominen, et al., 199530. m/0.32 mm/1. μm, He; Program: 40C(3min) => 5C/min => 150C => 10C/min => 210C(30min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1326.Alasalvar, Taylor, et al., 200560. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; Tend: 203. C
CapillaryFFAP1358.Ott, Fay, et al., 199730. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
CapillaryCP-WAX 57CB1305.Baltes and Mevissen, 1988He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH969.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryOV-101965.Zenkevich, 2001N2, 4. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 60. C; Tend: 240. C
CapillaryBP-1972.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryMethyl Silicone965.23Baraldi, Rapparini, et al., 199960. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; Tend: 220. C
CapillaryOV-101964.Orav, Kailas, et al., 199950. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C
CapillarySP-2100961.Fischer and Kusch, 1993He, 40. C @ 3. min, 5. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 280. C
CapillaryOV-101968.Mandelshtam, Kharicheva, et al., 1991Helium, 50. C @ 0. min, 3. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups987.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups988.Robinson, Adams, et al., 2012Program: not specified
CapillaryDB-5 MS994.Cajka, Hajslova, et al., 200730. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min)
CapillaryPolymethylsiloxane, (PMS-20000)966.Cornwell and Cordano, 2003Program: not specified
CapillaryDB-1967.Hathcock and Bertsch, 1993100. m/0.25 mm/0.5 μm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.963.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.968.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M90.1300.Sutter, Peterson, et al., 1997 

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1325.Umano, Nakahara, et al., 199960. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1321.Cornwell and Cordano, 2003Program: not specified

Lee's RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-5151.1Fuentes, Font, et al., 2007Column length: 60. m; Program: not specified
CapillaryDB-5MS155.1Aracil, Font, et al., 2005Column length: 60. m; Column diameter: 0.25 mm; Program: not specified
CapillaryHP-5MS155.89Cheng, Liu, et al., 200530. m/0.30 mm/0.25 μm, He; Program: 50 0C (2 min) 8 0C/min -> 120 0C (3 min) 10 0C/min -> 230 0C

References

Go To: Top, Phase change data, Gas phase ion energetics data, Gas Chromatography, Notes

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

Anonymous, 1952
Anonymous, R., , Physical Properties of Chemical Substances, Dow Chemical Co., 1952. [all data]

Anonymous, 1946
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Ohio State Univ., 1946. [all data]

Stull, 1945
Stull, D.R., Personal Commun., Dow Chemical Co., 1945. [all data]

Anonymous, 1943
Anonymous, R., , Sunbury Rep. No. 2176, Anglo-Iranian Oil Co., 1943. [all data]

Steele, Chirico, et al., 1997
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturated Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Trimethyl benzene, Pentafluorophenol, 4-tert-Butylcatechol, .alp, J. Chem. Eng. Data, 1997, 42, 1008-20. [all data]

Verevkin, 1999
Verevkin, Sergey P., Thermochemical investigation on α-methyl-styrene and parent phenyl substituted alkenes, Thermochimica Acta, 1999, 326, 1-2, 17-25, https://doi.org/10.1016/S0040-6031(98)00585-1 . [all data]

Steele, Chirico, et al., 1997, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturation Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Triethylbenzene, Pentafluorophenol, 4- tert -Butylcatechol, α-Methylstyrene, and N , N '-Bis(2-hydroxyethyl)ethylenediamine, J. Chem. Eng. Data, 1997, 42, 6, 1008-1020, https://doi.org/10.1021/je970102d . [all data]

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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]

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Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Lebedev and Rabinovich, 1971
Lebedev, B.V.; Rabinovich, I.B., Heat capacities and thermodynamic functions of a-methylstyrene and poly(a-methylstyrene), Tr. Khim. Khim. Tekhnol., 1971, 1, 12-15. [all data]

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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]

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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]

Koppel, Schwarz, et al., 1974
Koppel, C.; Schwarz, H.; Bohlmann, F., Elektronenstossinduzierte fragmentierung von acetylenverbindungen. VIII. Struktur der stabilen und instabilen ionen[C9H9]+ aus isomeren C9H10- kohlenwasserstoffen, Org. Mass Spectrom., 1974, 8, 25. [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]

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]

Chizhov, Timoshenko, et al., 1986
Chizhov, Y.V.; Timoshenko, M.M.; Kleimenov, V.I.; Borisov, Y.A.; Zol'nikova, G.P.; Kravtsov, D.N.; Kritskaya, I.I., Investigation of the mechanism of fragment coordination of aromatic molecules with transition metals by photoelectron spectroscopy - tricarbonyliron complexes, J. Struct. Chem., 1986, 27, 401. [all data]

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

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Bartmess, J.E.; Burnham, R., Effect of central substituents on the gas phase acidities of propenes, J. Org. Chem., 1984, 49, 1382. [all data]

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Engewald, W.; Topalova, I.; Petsev, N.; Dimitrov, Chr., Structure-Retention Correlations of Hydrocarbons in GLC and GSC. Alkenylbenzenes, Chromatographia, 1987, 23, 8, 561-565, https://doi.org/10.1007/BF02324864 . [all data]

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Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 1983, 38, 11, 2023-2026. [all data]

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Tóth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 1983, 279, 157-165, https://doi.org/10.1016/S0021-9673(01)93614-3 . [all data]

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Jaworski, M., Wybrane przyklady stosowania systemu indeksów retencji, Przem. Chem., 1982, 61, 9, 334-338. [all data]

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Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 1996, 43, 3/4, 208-210, https://doi.org/10.1007/BF02292953 . [all data]

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Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 1979, 23, 10, 2871-2880, https://doi.org/10.1002/app.1979.070231004 . [all data]

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Elmore, Cooper, et al., 2005
Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 2005, 69, 2, 233-242, https://doi.org/10.1016/j.meatsci.2004.07.002 . [all data]

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Notes

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