1,3-Pentadiene, (E)-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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
Δfgas75.77 ± 0.67kJ/molCmFraser and Prosen, 1955ALS
Quantity Value Units Method Reference Comment
Δcgas-3186.7 ± 0.63kJ/molCmFraser and Prosen, 1955Corresponding Δfgas = 75.81 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas315.60J/mol*KN/AMesserly J.F., 1970GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
36.9650.Thermodynamics Research Center, 1997Comparison with other statistical thermodynamics calculations [ Petrova-Kuminskaya S.V., 1986, Compton D.A.C., 1977] show that S and Cp values from TRC Tables are possibly underestimated at high temperatures.; GT
50.54100.
62.88150.
74.55200.
92.60273.15
99.06298.15
99.54300.
125.09400.
147.98500.
167.43600.
183.91700.
198.0800.
210.1900.
220.61000.
229.61100.
237.41200.
244.21300.
250.11400.
255.21500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid227.11J/mol*KN/AMesserly, Todd, et al., 1970 

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
149.33298.15Messerly, Todd, et al., 1970T = 12 to 320 K.

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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:
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
Tboil315.1 ± 0.4KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus185.2 ± 0.9KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple185.71KN/AMesserly, Todd, et al., 1970, 2Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Δvap27.8kJ/molN/AReid, 1972AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
30.7242.AStephenson and Malanowski, 1987Based on data from 228. to 256. K.; AC
29.5271.AStephenson and Malanowski, 1987Based on data from 256. to 324. K.; AC
31.3230.IPOsborn and Douslin, 1969Based on data from 213. to 242. K.; AC
28.3304.MMForziati, Camin, et al., 1950Based on data from 292. to 316. K.; AC

Antoine Equation Parameters

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

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference Comment
213.14 to 242.224.253421196.308-32.775Osborn and Douslin, 1969Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
7.1438185.71Messerly, Todd, et al., 1970DH
7.14185.7Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
38.468185.71Messerly, Todd, et al., 1970DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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:
B - John E. Bartmess
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

C5H7- + Hydrogen cation = 1,3-Pentadiene, (E)-

By formula: C5H7- + H+ = C5H8

Quantity Value Units Method Reference Comment
Δr1545. ± 5.0kJ/molD-EAZimmerman, Gygax, et al., 1978gas phase; Acid: 1,4-pentadiene. (Z)-1,3-pentadiene is 7.0 kcal/mol more stable(weaker acid); B
Quantity Value Units Method Reference Comment
Δr1525. ± 7.9kJ/molH-TSZimmerman, Gygax, et al., 1978gas phase; Acid: 1,4-pentadiene. (Z)-1,3-pentadiene is 7.0 kcal/mol more stable(weaker acid); B

1,3-Pentadiene, (Z)- = 1,3-Pentadiene, (E)-

By formula: C5H8 = C5H8

Quantity Value Units Method Reference Comment
Δr-4.23 ± 0.75kJ/molEqkEgger and Benson, 1965gas phase; Heat of isomerization; ALS

Chlorine anion + 1,3-Pentadiene, (E)- = (Chlorine anion • 1,3-Pentadiene, (E)-)

By formula: Cl- + C5H8 = (Cl- • C5H8)

Quantity Value Units Method Reference Comment
Δr15.5kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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, 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

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

Due to licensing restrictions, this spectrum cannot be downloaded.

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 Japan AIST/NIMC Database- Spectrum MS-IW-3674
NIST MS number 227599

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, 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, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

UVVis spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

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

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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. 20115
Instrument SF-4
Boiling point 42

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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]

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]

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]

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]

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]

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]

Zimmerman, Gygax, et al., 1978
Zimmerman, A.H.; Gygax, R.; Brauman, J.I., Electron photodetachment spectroscopy of polyene anions. Electron affinities of pentadienyl and heptatrienyl radicals, J. Am. Chem. Soc., 1978, 100, 5595. [all data]

Egger and Benson, 1965
Egger, K.W.; Benson, S.W., Nitric oxide and iodine catalyzed isomerization of olefins. IV. Thermodynamic data from equilibrium studies of the geometrical isomerization of 1,3-pentadiene, J. Am. Chem. Soc., 1965, 87, 3311-3314. [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]

Fihtengolts, et al., 1969
Fihtengolts, V.S., et al., Atlas of UV Absorption Spectra of Substances Used in Synthetic Rubber Manufacture, 1969, 10. [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), UV/Visible spectrum, References