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Isoprene

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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
Deltafgas18.09 ± 0.24kcal/molCmFraser and Prosen, 1955ALS
Quantity Value Units Method Reference Comment
Deltacgas-761.62 ± 0.23kcal/molCmFraser and Prosen, 1955Corresponding «DELTA»fgas = 18.10 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas75.229cal/mol*KN/AMesserly J.F., 1970GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.67150.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
11.41100.
14.57150.
17.88200.
22.86273.15
24.543298.15
24.668300.
30.973400.
36.367500.
40.877600.
44.682700.
47.94800.
50.74900.
53.181000.
55.281100.
57.101200.
58.681300.
60.041400.
61.231500.

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-754.83 ± 0.38kcal/molCcbJessup, 1938Reanalyzed by Cox and Pilcher, 1970, Original value = -754.52 ± 0.38 kcal/mol; Corresponding «DELTA»fliquid = 11.3 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid54.560cal/mol*KN/AMesserly, Todd, et al., 1970DH
liquid54.78cal/mol*KN/AWarfield and Petree, 1965DH
liquid54.80cal/mol*KN/ABekkedahl and Wood, 1937DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
36.109298.15Messerly, Todd, et al., 1970T = 12 to 320 K.; DH
36.45298.15Warfield and Petree, 1965T = 20 to 300 K. A reexamination of 37BEK/WOO.; DH
36.47298.2Bekkedahl 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
Deltavap6.31kcal/molN/AReid, 1972AC
Deltavap6.40 ± 0.06kcal/molVRogers, 1971ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.03239.AStephenson and Malanowski, 1987Based on data from 221. - 254. K.; AC
6.76269.AStephenson and Malanowski, 1987Based on data from 254. - 316. K.; AC
7.53225.IPOsborn and Douslin, 1969Based on data from 216. - 235. K.; AC
6.52299.MMForziati, Camin, et al., 1950Based on data from 290. - 308. K.; AC
6.55288.N/AKuchinskaya, 1938Based on data from 258. - 318. K.; AC
6.17307.2VBekkedahl, Wood, et al., 1936ALS

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
215.6 - 234.924.082511108.151-35.731Osborn and Douslin, 1969Coefficents calculated by NIST from author's data.
289.9 - 307.3.21015706.92-87.046Gubkov, Fermor, et al., 1964Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.1770127.27Messerly, Todd, et al., 1970DH
1.154126.4Warfield and Petree, 1965DH
1.154126.4Bekkedahl and Wood, 1937DH
1.18127.3Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
9.2481127.27Messerly, Todd, et al., 1970DH
9.132126.4Warfield and Petree, 1965DH
9.132126.4Bekkedahl 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
Deltar385.6 ± 5.1kcal/molG+TSBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH. Acid: isoprene; B
Quantity Value Units Method Reference Comment
Deltar379.0 ± 5.0kcal/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
Deltar37.6 ± 0.8kcal/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-37.6 ± 0.8kcal/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
Deltar39.2 ± 4.5kcal/molRAKHo, Yang, et al., 1997RCD

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)

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

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.028 MN/A missing citation also measured solubilities in salt solutions.
0.013 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.013 LN/A 
0.013 VN/A 

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C5H8+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.86 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)197.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity190.6kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.85 ± 0.02PEBieri, Burger, et al., 1977LLK
8.85EILossing and Traeger, 1975LLK
8.90 ± 0.10EIPuttemans and Delvaux, 1973LLK
8.89PEBeez, Bieri, et al., 1973LLK
8.845 ± 0.005PIWatanabe, Nakayama, et al., 1962RDSH
8.84 ± 0.01SPrice and Walsh, 1940RDSH
8.85PEWerstiuk, Clark, et al., 1990Vertical value; LL
8.85PEMasclet, Mouvier, et al., 1981Vertical value; LLK
8.87PEWorley, Webb, et al., 1979Vertical value; LLK
9.04PESustmann and Schubert, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+14.55 ± 0.15C2H4+HEIPuttemans and Delvaux, 1973LLK
C3H4+12.39 ± 0.12C2H4EIPuttemans and Delvaux, 1973LLK
C3H5+14.04 ± 0.10C2H2+HEIPuttemans and Delvaux, 1973LLK
C3H6+12.76 ± 0.10C2H2EIPuttemans and Delvaux, 1973LLK
C4H5+11.44CH3EILossing and Holmes, 1984LBLHLM
C4H5+11.93 ± 0.10CH3EIPuttemans and Delvaux, 1973LLK
C5H5+13.9H2+HEIHarrison, Haynes, et al., 1965RDSH
C5H7+10.54HEILossing and Traeger, 1975LLK
C5H7+10.54HEIHolmes, 1974LLK
C5H7+10.93 ± 0.10HEIPuttemans and Delvaux, 1973LLK

De-protonation reactions

C5H7- + Hydrogen cation = Isoprene

By formula: C5H7- + H+ = C5H8

Quantity Value Units Method Reference Comment
Deltar385.6 ± 5.1kcal/molG+TSBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH. Acid: isoprene; B
Quantity Value Units Method Reference Comment
Deltar379.0 ± 5.0kcal/molIMRBBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH. Acid: isoprene; B

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: Robert C. Dunbar

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

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

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

Quantity Value Units Method Reference Comment
Deltar39.2 ± 4.5kcal/molRAKHo, Yang, et al., 1997 

IR 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: 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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 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.


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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UVVis spectrum
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Additional Data

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Source Fihtengolts, et al., 1969
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 20110
Instrument SF-4
Boiling point 34

Gas Chromatography

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, NIST Free Links, 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-127.496.Heberger, 199025. m/0.25 mm/0.50 «mu»m, He
CapillaryOV-130.508.Heberger, 199025. m/0.25 mm/0.50 «mu»m, He
CapillaryOV-175.506.Heberger, 199025. m/0.25 mm/0.50 «mu»m, He
PackedSqualane70.499.Safina, Poznyak, et al., 1989He, Risorb (0.2-0.3 mm); Column length: 2. m
CapillarySqualane50.497.5Papazova, Milina, et al., 1988Column length: 50. m; Column diameter: 0.25 mm
CapillarySE-3080.507.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySqualane50.497.6Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.491.5Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane27.495.70Schomburg and Dielmann, 1973Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane27.496.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.497.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.501.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.501.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSE-3070.507.Widmer, 1967Diatoport S; Column length: 7.9 m
PackedSqualane26.499.Zulaïca and Guiochon, 1966Column length: 10. m
PackedApiezon L130.514.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.511.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPetrocol DH-100506.Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
CapillaryDB-1504.Hoekman, 199360. m/0.32 mm/1.0 «mu»m, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M130.624.Widmer, 1967Diatoport P; Column length: 7.9 m
PackedCarbowax 20M70.602.Widmer, 1967Diatoport P; Column length: 7.9 m

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

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Column type Active phase I Reference Comment
CapillaryDB-1502.2Helmig, Klinger, et al., 199960. m/0.32 mm/1. «mu»m, -50. C @ 2. min, 6. K/min; Tend: 175. C
CapillaryDB-1504.Helmig, Pollock, et al., 199630. m/0.25 mm/1. «mu»m, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillaryDB-5520.Helmig, Pollock, et al., 199660. m/0.33 mm/0.25 «mu»m, 6. K/min; Tstart: -50. C; Tend: 180. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane70.497.Schomburg, 1966 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB504.Bramston-Cook, 201360. m/0.25 mm/1.0 «mu»m, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH505.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryMethyl Silicone502.95Baraldi, Rapparini, et al., 199960. m/0.25 mm/0.25 «mu»m, 40. C @ 10. min, 5. K/min; Tend: 220. C
CapillaryOV-101500.Orav, Kailas, et al., 199950. m/0.20 mm/0.50 «mu»m, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C
CapillaryOV-101502.Chupalov and Zenkevich, 1996N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 220. C
CapillaryDB-1503.Ciccioli, Cecinato, et al., 199260. m/0.32 mm/1.2 «mu»m, He, 30. C @ 10. min, 3. K/min; Tend: 240. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone504.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 «mu»m, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryPONA506.Perkin Elmer Instruments, 2002Column length: 100. m; Phase thickness: 0.50 «mu»m; Program: not specified
CapillaryOV-101502.Zenkevich, 1998He; Column length: 25. m; Column diameter: 0.20 mm; Program: not specified
CapillaryOV-101503.Zenkevich, 1998He; Column length: 25. m; Column diameter: 0.20 mm; Program: not specified
CapillarySPB-1504.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-1503.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 «mu»m; Program: not specified
CapillaryDB-1503.Ciccioli, Brancaleoni, et al., 199360. m/0.32 mm/0.25 «mu»m; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
CapillarySPB-1504.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.633.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

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, Gas Chromatography, NIST Free Links, 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
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Notes

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