1,2-Pentadiene
- Formula: C5H8
- Molecular weight: 68.1170
- IUPAC Standard InChIKey: LVMTVPFRTKXRPH-UHFFFAOYSA-N
- CAS Registry Number: 591-95-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Ethylallene; 1-Methyl-2,3-butadiene; CH2=C=CHCH2CH3; penta-1,2-diene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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 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 |
---|---|---|---|---|---|
ΔfH°gas | 140.6 ± 0.67 | kJ/mol | Cm | Fraser and Prosen, 1955 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -3251.6 ± 0.63 | kJ/mol | Cm | Fraser and Prosen, 1955 | Corresponding ΔfHºgas = 140.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 334.80 | J/mol*K | N/A | Messerly J.F., 1970 | GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
37.9 | 50. | Thermodynamics Research Center, 1997 | GT |
54.0 | 100. | ||
66.4 | 150. | ||
77.3 | 200. | ||
94.6 | 273.15 | ||
101.00 | 298.15 | ||
101.4 | 300. | ||
126.6 | 400. | ||
149.3 | 500. | ||
168.6 | 600. | ||
185.0 | 700. | ||
199. | 800. | ||
211. | 900. | ||
221. | 1000. | ||
230. | 1100. | ||
238. | 1200. | ||
245. | 1300. | ||
251. | 1400. | ||
256. | 1500. |
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 |
---|---|---|---|---|---|
S°liquid | 244.97 | J/mol*K | N/A | Messerly, Todd, et al., 1970 |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
150.83 | 298.15 | Messerly, Todd, et al., 1970 | T = 12 to 320 K. |
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:
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 |
---|---|---|---|---|---|
Tboil | 318.1 | K | N/A | Anonymous, 1959 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tboil | 319. | K | N/A | Jacobs, Akawie, et al., 1951 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 318. | K | N/A | Bouis, 1928 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 135.880 | K | N/A | Anonymous, 1959 | Uncertainty assigned by TRC = 0.03 K; TRC |
Tfus | 135.870 | K | N/A | Anonymous, 1959 | Uncertainty assigned by TRC = 0.04 K; TRC |
Tfus | 135.890 | K | N/A | Anonymous, 1959 | Uncertainty assigned by TRC = 0.02 K; TRC |
Tfus | 135.840 | K | N/A | Streiff, Soule, et al., 1950 | Uncertainty assigned by TRC = 0.03 K; TRC |
Tfus | 135.820 | K | N/A | Streiff, Soule, et al., 1950 | Uncertainty assigned by TRC = 0.04 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 135.89 | K | N/A | Messerly, Todd, et al., 1970, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 28.7 | kJ/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
31.6 | 240. | A | Stephenson and Malanowski, 1987 | Based on data from 231. to 249. K.; AC |
30.6 | 264. | A | Stephenson and Malanowski, 1987 | Based on data from 249. to 331. K.; AC |
32.2 | 231. | IP | Osborn and Douslin, 1969 | Based on data from 213. to 245. K.; AC |
29.1 | 300. | MM | Forziati, Camin, et al., 1950 | Based on data from 285. to 319. 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 |
---|---|---|---|---|---|
213.14 to 244.66 | 4.06122 | 1125.536 | -41.27 | Osborn and Douslin, 1969 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.5592 | 135.89 | Messerly, Todd, et al., 1970 | DH |
7.56 | 135.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
55.628 | 135.89 | Messerly, Todd, et al., 1970 | DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 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
View reactions leading to C5H8+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.25 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
9.42 | EI | Collin and Lossing, 1959 | RDSH |
9.22 | PE | Kroner, Kosbahn, et al., 1977 | Vertical value; LLK |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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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 | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 114488 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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]
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]
Anonymous, 1959
Anonymous, R.,
, Am. Pet. Inst. Res. Proj. 6, Carnegie-Mellon Univ., 1959. [all data]
Jacobs, Akawie, et al., 1951
Jacobs; Akawie; Copper,
Rearrangements Involving 1-Pentyne, 2-Pentyne and 1,2-Pentadiene,
J. Am. Chem. Soc., 1951, 73, 1273. [all data]
Bouis, 1928
Bouis, M.,
Ann. Chim. (Paris), 1928, 9, 402. [all data]
Streiff, Soule, et al., 1950
Streiff, A.J.; Soule, L.F.; Kennedy, C.M.; Janes, M.E.; Sedlak, V.A.; Willingham, C.B.; Rossini, F.D.,
Purification, purity, and freezing points of twenty-nine hydrocarbons of the API-standard and API-NBS series.,
J. Res. Natl. Bur. Stand. (U. S.), 1950, 45, 173. [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]
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]
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]
Kroner, Kosbahn, et al., 1977
Kroner, J.; Kosbahn, W.; Runge, W.,
The molecular structure of allenes and ketenes, IX[1]π and σ interactions in allenes: Photoelectron spectra, electronic absorption spectra, and quantum chemical calculations,
Ber. Bunsen-Ges. Phys. Chem., 1977, 81, 826. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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