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1,4-Pentadiene

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Gas phase thermochemistry data

Go To: Top, 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

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
Deltafgas25.41 ± 0.31kcal/molCmFraser and Prosen, 1955ALS
Quantity Value Units Method Reference Comment
Deltacgas-768.94 ± 0.30kcal/molCmFraser and Prosen, 1955Corresponding «DELTA»fgas = 25.42 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas79.821cal/mol*KN/AMesserly J.F., 1970GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
10.2950.Thermodynamics Research Center, 1997Maximum discrepancies with other statistically calculated values [ Petrova-Kuminskaya S.V., 1986] amount to about 6 and 11 J/mol*K for S(1000 K) and Cp(298.15 K).; GT
12.79100.
14.87150.
17.39200.
21.84273.15
23.48298.15
23.60300.
30.093400.
35.834500.
40.655600.
44.692700.
48.16800.
51.08900.
53.611000.
55.781100.
57.701200.
59.321300.
60.761400.
62.001500.

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 by: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid59.479cal/mol*KN/AMesserly, Todd, et al., 1970 
liquid80.95cal/mol*KN/AParks, Todd, et al., 1936Extrapolation below 80 K, 47.11 J/mol*K.

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
35.091298.15Messerly, Todd, et al., 1970T = 12 to 320 K.
35.041292.5Parks, Todd, et al., 1936T = 82 to 293 K. Value is unsmoothed experimental datum.

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil299. ± 2.KAVGN/AAverage of 13 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus125.0 ± 0.3KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple124.91KN/AMesserly, Todd, et al., 1970, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple124.3KN/AParks, Todd, et al., 1936, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltavap6.02kcal/molN/AReid, 1972AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.96226.AStephenson and Malanowski, 1987Based on data from 216. - 236. K.; AC
6.72251.AStephenson and Malanowski, 1987Based on data from 236. - 307. K.; AC
7.00221.IPOsborn and Douslin, 1969Based on data from 213. - 230. K.; AC
6.33293.MMForziati, Camin, et al., 1950Based on data from 288. - 300. K.; AC
6.79240.N/ALamb and Roper, 1940Based on data from 194. - 255. K.; AC

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
213.14 - 230.074.104161083.436-34.941Osborn and Douslin, 1969Coefficents calculated by NIST from author's data.
194.31 - 291.234.153861108.225-32.104Lamb and Roper, 1940Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.4515124.9Messerly, Todd, et al., 1970DH
1.47124.3Domalski and Hearing, 1996AC
1.468124.3Parks, Todd, et al., 1936DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
11.620124.9Messerly, Todd, et al., 1970DH
11.81124.3Parks, Todd, et al., 1936DH

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
M - 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. 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

2Hydrogen + 1,4-Pentadiene = Pentane

By formula: 2H2 + C5H8 = C5H12

Quantity Value Units Method Reference Comment
Deltar-60.22 ± 0.15kcal/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -60.79 ± 0.15 kcal/mol; At 355 °K; ALS

Chlorine anion + 1,4-Pentadiene = (Chlorine anion bullet 1,4-Pentadiene)

By formula: Cl- + C5H8 = (Cl- bullet C5H8)

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.7300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

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
0.0084 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.0084 LN/A 
0.0083 VN/A 

Gas phase ion energetics data

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

Ionization energy determinations

IE (eV) Method Reference Comment
9.62 ± 0.02PEBieri, Burger, et al., 1977LLK
9.46EILossing and Traeger, 1975LLK
9.62 ± 0.02PEBunzli, Burak, et al., 1973LLK
9.58EICollin and Lossing, 1959RDSH
7.97PEMartin, Heller, et al., 1980Vertical value; LLK
9.72PEEaton and Traylor, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H5+11.04CH3EILossing and Holmes, 1984LBLHLM
C5H7+9.46HEILossing and Traeger, 1975, 2LLK
C5H7+10.23HEILossing and Traeger, 1975LLK
C5H7+10.23HEIHolmes, 1974LLK

Ion clustering data

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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: 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

Chlorine anion + 1,4-Pentadiene = (Chlorine anion bullet 1,4-Pentadiene)

By formula: Cl- + C5H8 = (Cl- bullet C5H8)

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.7300.PHPMSFrench, Ikuta, et al., 1982gas phase

IR Spectrum

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, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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, 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 114494

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

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), 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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1.) Enter the desired X axis range (e.g., 100, 200)
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Additional Data

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Source Harrison and Price, 1959
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. 5816
Instrument Fluorite prism vacuum spectrograph
Melting point -148.8
Boiling point 26

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.

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]

Petrova-Kuminskaya S.V., 1986
Petrova-Kuminskaya S.V., Thermodynamic properties of 1,4-pentadiene and trans-1,3-pentadiene calculated by statistical thermodynamics method, Vestn. Beloruss. Univ., Ser. 2, 1986, 6-8. [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]

Parks, Todd, et al., 1936
Parks, G.S.; Todd, S.S.; Shomate, C.H., Thermal data on organic compounds. XVII. Some heat capacity, entropy and free energy data for five higher olefins, J. Am. Chem. Soc., 1936, 58, 2505-2508. [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]

Parks, Todd, et al., 1936, 2
Parks, G.S.; Todd, S.S.; Shomate, C.H., Thermal data on organic compounds. XVII. Some heat capacity, entropy and free energy data for five higher olefins, J. Am. Chem. Soc., 1936, 58, 2505. [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]

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]

Lamb and Roper, 1940
Lamb, Arthur B.; Roper, Edwin E., The Vapor Pressures of Certain Unsaturated Hydrocarbons, J. Am. Chem. Soc., 1940, 62, 4, 806-814, https://doi.org/10.1021/ja01861a032 . [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]

Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E., Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene, J. Am. Chem. Soc., 1936, 58, 146-153. [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]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Lossing and Traeger, 1975
Lossing, F.P.; Traeger, J.C., Stabilization in cyclopentadienyl, cyclopentenyl, and cyclopentyl cations, J. Am. Chem. Soc., 1975, 97, 1579. [all data]

Bunzli, Burak, et al., 1973
Bunzli, J.C.; Burak, A.J.; Frost, D.C., Through-space interaction in non-conjugated acyclic dienes studied by photoelectron spectroscopy, Tetrahedron, 1973, 29, 3735. [all data]

Collin and Lossing, 1959
Collin, J.; Lossing, F.P., Ionization potentials of some olefins, di-olefins and branched paraffins, J. Am. Chem. Soc., 1959, 81, 2064. [all data]

Martin, Heller, et al., 1980
Martin, H.-D.; Heller, C.; Mayer, B.; Beckhaus, H.-D., Synthese bicyclischer, nicht-konjugierter Polyene. Stereochemie und transanulare Wechselwirkungen, Chem. Ber., 1980, 113, 2589. [all data]

Eaton and Traylor, 1974
Eaton, D.F.; Traylor, T.G., Distortional stabilization in phenyl participations, J. Am. Chem. Soc., 1974, 96, 7109. [all data]

Lossing and Holmes, 1984
Lossing, F.P.; Holmes, J.L., Stabilization energy and ion size in carbocations in the gas phase, J. Am. Chem. Soc., 1984, 106, 6917. [all data]

Lossing and Traeger, 1975, 2
Lossing, F.P.; Traeger, J.C., Free radicals by mass spectrometry XLVI. Heats of formation of C5H7 and C5H9 radicals and cations., J. Am. Chem. Soc., 1975, 19, 9. [all data]

Holmes, 1974
Holmes, J.L., The mass spectra of isomeric hydrocarbons - II: The C5H8 isomers, spiropentane, cyclopentene, 1,3-pentadiene and isoprene; the mechanisms and energetics of their fragmentations, Org. Mass Spectrom., 1974, 8, 247. [all data]

Harrison and Price, 1959
Harrison, A.J.; Price, D.R.W., Absorption of acyclic oxygen compounds in the vacuum ultraviolet. II. Ethers, J. Chem. Phys., 1959, 30, 2, 357-360. [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