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Isoprene

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Gas phase thermochemistry data

Go To: Top, 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 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
Deltafgas75.7 ± 1.0kJ/molCmFraser and Prosen, 1955ALS
Quantity Value Units Method Reference Comment
Deltacgas-3186.6 ± 0.96kJ/molCmFraser and Prosen, 1955Corresponding «DELTA»fgas = 75.73 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas314.76J/mol*KN/AMesserly J.F., 1970GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
36.2850.Thermodynamics Research Center, 1997Values of S(T) and Cp(T) from other statistical mechanics calculation [ Compton D.A.C., 1977] are in close agreement with recommended ones.; GT
47.75100.
60.95150.
74.81200.
95.64273.15
102.69298.15
103.21300.
129.59400.
152.16500.
171.03600.
186.95700.
200.6800.
212.3900.
222.51000.
231.31100.
238.91200.
245.51300.
251.21400.
256.21500.

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
Deltacliquid-3158.2 ± 1.6kJ/molCcbJessup, 1938Reanalyzed by Cox and Pilcher, 1970, Original value = -3156.9 ± 1.6 kJ/mol; Corresponding «DELTA»fliquid = 47.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid228.28J/mol*KN/AMesserly, Todd, et al., 1970DH
liquid229.2J/mol*KN/AWarfield and Petree, 1965DH
liquid229.3J/mol*KN/ABekkedahl and Wood, 1937DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
151.08298.15Messerly, Todd, et al., 1970T = 12 to 320 K.; DH
152.5298.15Warfield and Petree, 1965T = 20 to 300 K. A reexamination of 37BEK/WOO.; DH
152.6298.2Bekkedahl and Wood, 1937T = 20 to 300 K.; DH

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil307. ± 2.KAVGN/AAverage of 17 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus131. ± 20.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple127.27KN/AMesserly, Todd, et al., 1970, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple126.4KN/ABekkedahl and Wood, 1937, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltavap26.4kJ/molN/AReid, 1972AC
Deltavap26.8 ± 0.3kJ/molVRogers, 1971ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
29.4239.AStephenson and Malanowski, 1987Based on data from 221. - 254. K.; AC
28.3269.AStephenson and Malanowski, 1987Based on data from 254. - 316. K.; AC
31.5225.IPOsborn and Douslin, 1969Based on data from 216. - 235. K.; AC
27.3299.MMForziati, Camin, et al., 1950Based on data from 290. - 308. K.; AC
27.4288.N/AKuchinskaya, 1938Based on data from 258. - 318. K.; AC
25.8307.2VBekkedahl, Wood, et al., 1936ALS

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
215.6 - 234.924.088221108.151-35.731Osborn and Douslin, 1969Coefficents calculated by NIST from author's data.
289.9 - 307.3.21586706.92-87.046Gubkov, Fermor, et al., 1964Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
4.9246127.27Messerly, Todd, et al., 1970DH
4.830126.4Warfield and Petree, 1965DH
4.830126.4Bekkedahl and Wood, 1937DH
4.92127.3Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
38.694127.27Messerly, Todd, et al., 1970DH
38.21126.4Warfield and Petree, 1965DH
38.21126.4Bekkedahl and Wood, 1937DH

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar

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

C5H7- + Hydrogen cation = Isoprene

By formula: C5H7- + H+ = C5H8

Quantity Value Units Method Reference Comment
Deltar1613. ± 21.kJ/molG+TSBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH. Acid: isoprene; B
Quantity Value Units Method Reference Comment
Deltar1586. ± 21.kJ/molIMRBBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH. Acid: isoprene; B

3-Methyl-4-cyclohexene-1,1,2,2-tetracarbonitrile = Tetracyanoethylene + Isoprene

By formula: C11H8N4 = C6N4 + C5H8

Quantity Value Units Method Reference Comment
Deltar157. ± 3.kJ/molCmRogers, 1971solid phase; Heat of formation derived by 77PED/RYL; ALS

Tetracyanoethylene + Isoprene = 3-Methyl-4-cyclohexene-1,1,2,2-tetracarbonitrile

By formula: C6N4 + C5H8 = C11H8N4

Quantity Value Units Method Reference Comment
Deltar-157. ± 3.kJ/molCmRogers, 1971liquid phase; solvent: Dichloromethane; ALS

Silver ion (1+) + Isoprene = (Silver ion (1+) bullet Isoprene)

By formula: Ag+ + C5H8 = (Ag+ bullet C5H8)

Quantity Value Units Method Reference Comment
Deltar164. ± 19.kJ/molRAKHo, Yang, et al., 1997RCD

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 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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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

View image of digitized spectrum (can be printed in landscape orientation).

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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 118709

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.


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.

Fraser and Prosen, 1955
Fraser, F.M.; Prosen, E.J., Heats of combustion and isomerization of six pentadienes and spiropentane, J. Res. NBS, 1955, 54, 143-148. [all data]

Messerly J.F., 1970
Messerly J.F., Chemical thermodynamic properties of the pentadienes. Third law studies, J. Chem. Eng. Data, 1970, 15, 227-232. [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]

Compton D.A.C., 1977
Compton D.A.C., Conformations of conjugated hydrocarbons. Part 2. A spectroscopic and thermodynamic study of cis- and trans-penta-1,3-diene, J. Chem. Soc. Perkin Trans. 2, 1977, 1311-1315. [all data]

Jessup, 1938
Jessup, R.S., Heat of combustion of isoprene, J. Res. NBS, 1938, 20, 589-597. [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]

Messerly, Todd, et al., 1970
Messerly, J.F.; Todd, S.S.; Guthrie, G.B., Chemical thermodynamic properties of the pentadienes, J. Chem. Eng. Data, 1970, 15, 227-232. [all data]

Warfield and Petree, 1965
Warfield, R.W.; Petree, M.C., Thermodynamic properties of natural rubber and isoprene, Die Makromol. Chemie, 1965, 84, 1-8. [all data]

Bekkedahl and Wood, 1937
Bekkedahl, N.; Wood, L.A., Entropy of isoprene from heat-capacity measurements, J. Res. NBS, 1937, 19, 551-558. [all data]

Messerly, Todd, et al., 1970, 2
Messerly, J.F.; Todd, S.S.; Guthrie, G.B., Chemical thermodynamic properties of the pentadienes. Third law studies., J. Chem. Eng. Data, 1970, 15, 227-32. [all data]

Bekkedahl and Wood, 1937, 2
Bekkedahl, N.; Wood, L.A., Entropy of isoprene from heat-capacity measurements., J. Res. Natl. Bur. Stand. (U. S.), 1937, 19, 551. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Rogers, 1971
Rogers, F.E., Thermochemistry of the Diels-Alder reaction. I. Enthalpy of addition of isoprene to tetracyanoethylene, J. Phys. Chem., 1971, 75, 1734-1737. [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]

Osborn and Douslin, 1969
Osborn, Ann G.; Douslin, Donald R., Vapor pressure relations for the seven pentadienes, J. Chem. Eng. Data, 1969, 14, 2, 208-209, https://doi.org/10.1021/je60041a010 . [all data]

Forziati, Camin, et al., 1950
Forziati, A.F.; Camin, D.L.; Rossini, F.D., Density, refractive index, boiling point, and vapor pressure of eight monoolefin (1-alkene), six pentadiene, and two cyclomonoolefin hydrocarbons, J. RES. NATL. BUR. STAN., 1950, 45, 5, 406, https://doi.org/10.6028/jres.045.044 . [all data]

Kuchinskaya, 1938
Kuchinskaya, K., Vapor pressures of pure substances, Sbornik Trudov Opytnogo Zavoda im. Akad. S. V. Lebedeva, 1938, 27-30. [all data]

Bekkedahl, Wood, et al., 1936
Bekkedahl, N.; Wood, L.A.; Wojciechowski, M., Some physical properties of isoprene, J. Res. NBS, 1936, 17, 883-894. [all data]

Gubkov, Fermor, et al., 1964
Gubkov, A.N.; Fermor, N.A.; Smirnov, N.I., Vapor Pressure of Mono-Poly Systems, Zh. Prikl. Khim. (Leningrad), 1964, 37, 2204-2210. [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]

Bartmess and McIver Jr., 1979
Bartmess, J.E.; McIver Jr., The Gas Phase Acidity Scale in Gas Phase Ion Chemistry, Gas Phase Ion Chemistry, V. 2, M.T. Bowers, Ed., Academic Press, NY, 1979, Ch. 11, Elsevier, 1979. [all data]

Ho, Yang, et al., 1997
Ho, Y.-P.; Yang, Y.-C.; Klippenstein, S.J.; Dunbar, R.C., Binding Energies of Ag+ and Cd+ Complexes from Analysis of Radiative Association Kinetics, J. Phys. Chem. A, 1997, 101, 18, 3338, https://doi.org/10.1021/jp9637284 . [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