Pyrrole
- Formula: C4H5N
- Molecular weight: 67.0892
- IUPAC Standard InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N
- CAS Registry Number: 109-97-7
- 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: 1H-Pyrrole; Azole; Divinylenimine; Imidole; Monopyrrole; Pyrrol; 1-Aza-2,4-cyclopentadiene; Divinyleneimine; Parzate; NSC 62777
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Condensed phase thermochemistry data
Go To: Top, 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | Ccb | Zaheeruddin and Lodhi, 1991 | uncertain value: 98.02 kJ/mol; ALS | ||
ΔfH°liquid | 63.1 ± 0.4 | kJ/mol | Ccb | Scott, Berg, et al., 1967 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | Ccb | Zaheeruddin and Lodhi, 1991 | uncertain value: -2386.66 kJ/mol; ALS | ||
ΔcH°liquid | -2351.7 ± 0.3 | kJ/mol | Ccb | Scott, Berg, et al., 1967 | ALS |
ΔcH°liquid | -2350. | kJ/mol | Ccb | Zimmerman and Geisenfelder, 1961 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 156.44 | J/mol*K | N/A | Scott, Berg, et al., 1967 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
127.74 | 298.15 | Scott, Berg, et al., 1967 | T = 11 to 365 K.; DH |
Phase change data
Go To: Top, Condensed phase thermochemistry 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 403. ± 1. | K | AVG | N/A | Average of 15 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 250.15 | K | N/A | Rosso and Carbonnel, 1973 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tfus | 254.7 | K | N/A | Timmermans and Hennaut-Roland, 1955 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 249.7 | K | N/A | Anonymous, 1942 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tfus | 238.8 | K | N/A | Milazzo, 1941 | Uncertainty assigned by TRC = 0.4 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 249.7300 | K | N/A | Scott, Berg, et al., 1967, 2 | Uncertainty assigned by TRC = 0.07 K; by extrapolation of 1/f to zero; TRC |
Ttriple | 249.74 | K | N/A | Helm, Lanum, et al., 1958 | Uncertainty assigned by TRC = 0.03 K; measured in calorimeter at U.S. Bur. Mines, Bartlesville, OK; TRC |
Ttriple | 249.74 | K | N/A | McCullough and Waddington, 1957 | Uncertainty assigned by TRC = 0.06 K; IPTS-48, from freezing curve; TRC |
Ttriple | 249.74 | K | N/A | McCullough and Waddington, 1957 | Uncertainty assigned by TRC = 0.06 K; IPTS-48, from heating curve; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 639.8 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 639.7 | K | N/A | Cheng, McCoubrey, et al., 1962 | Uncertainty assigned by TRC = 1.5 K; extrapolated to zero time to correct for decomposition cal. vs NPL thermometer.; TRC |
Tc | 625.15 | K | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 56.742 | bar | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 3.0398 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 43. ± 6. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
38.75 | 403. | N/A | Majer and Svoboda, 1985 | |
42.5 | 300. | N/A | Kimizuka and Szydlowski, 1992 | Based on data from 285. to 329. K.; AC |
42.5 | 353. | A,EB,IP | Stephenson and Malanowski, 1987 | Based on data from 338. to 440. K. See also Osborn and Douslin, 1968 and Scott, Berg, et al., 1967.; AC |
41.9 | 328. | I | Eon, Pommier, et al., 1971 | Based on data from 313. to 373. K.; AC |
41.9 | 348. | N/A | Stull, 1947 | Based on data from 333. to 373. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
362. to 403. | 62.7 | 0.2964 | 639.8 | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|---|
333.4 to 373.5 | 5.32091 | 2074.447 | -9.186 | Eon, Pommier, et al., 1971 | Coefficents calculated by NIST from author's data. |
338.82 to 439.26 | 4.42765 | 1506.877 | -62.155 | Osborn and Douslin, 1968 |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.9078 | 249.74 | Scott, Berg, et al., 1967 | DH |
7.91 | 249.7 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
31.66 | 249.74 | Scott, Berg, et al., 1967 | DH |
Gas phase ion energetics data
Go To: Top, 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 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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 8.207 ± 0.005 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 875.4 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 843.8 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.02 | PE | Klasinc, Sabljic, et al., 1982 | LBLHLM |
8.02 | PE | Galasso, Klasinc, et al., 1981 | LLK |
8.21 | PE | Willett and Baer, 1980 | LLK |
8.4 ± 0.1 | CEMS | Tedder and Vidaud, 1980 | LLK |
8.207 ± 0.003 | PI | Cooper, Williamson, et al., 1980 | LLK |
8.208 ± 0.005 | PI | Williamson, Compton, et al., 1979 | LLK |
~8.1 | EI | Van Veen, 1976 | LLK |
8.22 ± 0.05 | EI | Thorstad and Undheim, 1974 | LLK |
8.40 ± 0.05 | EI | Linda, Marino, et al., 1971 | LLK |
8.209 | PE | Derrick, Asbrink, et al., 1971 | LLK |
8.209 | S | Derrick, Asbrink, et al., 1971 | LLK |
8.20 ± 0.01 | PI | Potapov and Yuzhakova, 1970 | RDSH |
8.20 ± 0.01 | PI | Potapov and Bazhenov, 1970 | RDSH |
8.20 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
8.23 | PE | Cradock, Findlay, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH2N+ | 12.40 | ? | PI | Willett and Baer, 1980 | LLK |
CH2N+ | 12.1 ± 0.2 | C3H3 | CEMS | Tedder and Vidaud, 1980 | LLK |
C2H3+ | 13.60 | ? | PI | Willett and Baer, 1980 | LLK |
C2H3N+ | 11.75 | C2H2 | EI | Sakurai and Jennings, 1981 | LLK |
C2H3N+ | 11.75 | ? | PI | Willett and Baer, 1980 | LLK |
C3H2N+ | 12.50 | ? | PI | Willett and Baer, 1980 | LLK |
C3H3+ | 12.60 | ? | PI | Willett and Baer, 1980 | LLK |
C3H4+ | 12.00 | ? | PI | Willett and Baer, 1980 | LLK |
C3H4+ | 12.5 ± 0.2 | CHN | CEMS | Tedder and Vidaud, 1980 | LLK |
C4H4N+ | 12.85 | H | PI | Willett and Baer, 1980 | LLK |
De-protonation reactions
By formula: C4H4N- + H+ = C4H5N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1504.3 ± 1.0 | kJ/mol | D-EA | Gianola, Ichino, et al., 2004 | gas phase; B |
ΔrH° | 1500. ± 9.2 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1505. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1500. ± 21. | kJ/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1468. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1472. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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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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 | U.S. BUREAU OF MINES, LARAMIE, WYO, USA |
NIST MS number | 34529 |
References
Go To: Top, 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.
Zaheeruddin and Lodhi, 1991
Zaheeruddin, M.; Lodhi, Z.H.,
Enthalpies of formation of some cyclic compounds,
Phys. Chem. (Peshawar Pak.), 1991, 10, 111-118. [all data]
Scott, Berg, et al., 1967
Scott, D.W.; Berg, W.T.; Hossenlopp, I.A.; Hubbard, W.N.; Messerly, J.F.; Todd, S.S.; Douslin, D.R.; McCullough, J.P.; Waddington, G.,
Pyrrole: Chemical thermodynamic properties,
J. Phys. Chem., 1967, 71, 2263-2270. [all data]
Zimmerman and Geisenfelder, 1961
Zimmerman, H.; Geisenfelder, H.,
Uber die Mesomerieenergie von Azolen,
Z. Electrochem., 1961, 65, 368-371. [all data]
Rosso and Carbonnel, 1973
Rosso, M.J.-C.; Carbonnel, L.,
Hydrates + cubic clathrates generated by the nitrogenous meterocycles: the binary systems water + propylene imine and water + pyrrole,
C. R. Seances Acad. Sci., Ser. C, 1973, 277, 259. [all data]
Timmermans and Hennaut-Roland, 1955
Timmermans, J.; Hennaut-Roland, M.,
Work of the International Bureau of Physical-Chemical Standards. IX. The Physical Constants of Twenty Organic Compounds,
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Anonymous, 1942
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, Am. Pet. Inst. Res. Proj. 6, Natl. Bur. Stand., 1942. [all data]
Milazzo, 1941
Milazzo, G.,
Boll. Sci. Facolta Chim. Ind. Bologna, 1941, 94. [all data]
Scott, Berg, et al., 1967, 2
Scott, D.W.; Berg, W.T.; Hossenlopp, I.A.; Hubbard, W.N.; Messerly, J.F.; Todd, S.S.; Douslin, D.R.; McCullough, J.P.; Waddington, G.,
Pyrrole: Chemical Thermodynamic Properties,
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Helm, Lanum, et al., 1958
Helm, R.V.; Lanum, W.J.; Cook, G.L.; Ball, J.S.,
Purification and Properties of Pyrrole, Pyrrolidine, Pyridine and 2-Methylpyridine,
J. Phys. Chem., 1958, 62, 858. [all data]
McCullough and Waddington, 1957
McCullough, J.P.; Waddington, G.,
Melting-point purity determinations: limitations as evidenced by calorimetric studies in the melting region,
Anal. Chim. Acta, 1957, 17, 80. [all data]
Majer and Svoboda, 1985
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Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
Cheng, McCoubrey, et al., 1962
Cheng, D.C.H.; McCoubrey, J.C.; Phillips, D.G.,
Critical Temperatures of Some Organic Cyclic Compounds,
Trans. Faraday Soc., 1962, 58, 224. [all data]
Glaser and Ruland, 1957
Glaser, F.; Ruland, H.,
Untersuchungsen über dampfdruckkurven und kritische daten einiger technisch wichtiger organischer substanzen,
Chem. Ing. Techn., 1957, 29, 772. [all data]
Kimizuka and Szydlowski, 1992
Kimizuka, Wieslawa; Szydlowski, Jerzy,
Vapor pressure isotope effect of n-deuterated pyrrole,
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. [all data]
Stephenson and Malanowski, 1987
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Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
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Osborn and Douslin, 1968
Osborn, Ann G.; Douslin, Donald R.,
Vapor pressure relations of 13 nitrogen compounds related to petroleum,
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Eon, Pommier, et al., 1971
Eon, C.; Pommier, C.; Guiochon, G.,
Vapor pressures and second virial coefficients of some five-membered heterocyclic derivatives,
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. [all data]
Stull, 1947
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Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
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Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Klasinc, Sabljic, et al., 1982
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Chemistry of excited states. Part 13. Assignment of lowest .PI.-ionizations in photoelectron spectra of thiophen, furan, and pyrrole,
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Galasso, Klasinc, et al., 1981
Galasso, V.; Klasinc, L.; Sabluic, A.; Trinajstic, N.; Pappalardo, G.C.; Steglich, W.,
Conformation and photoelectron spectra of 2-(2-Furyl)pyrrole and 2-(2-tThienyl)pyrrole,
J. Chem. Soc. Perkin Trans. 2, 1981, 127. [all data]
Willett and Baer, 1980
Willett, G.D.; Baer, T.,
Thermochemistry and dissociation dynamics of state-selected C4H4X ions. 3. C4H5N+,
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Tedder and Vidaud, 1980
Tedder, J.M.; Vidaud, P.H.,
Charge exchange mass spectra of thiophene, pyrrole and furan,
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Cooper, Williamson, et al., 1980
Cooper, C.D.; Williamson, A.D.; Miller, J.C.; Compton, R.N.,
Resonantly enhanced multiphoton ionization of pyrrole, N-methyl pyrrole, and furan,
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Williamson, Compton, et al., 1979
Williamson, A.D.; Compton, R.N.; Eland, J.H.D.,
Accurate photoionization thresholds by multiphoton ionization: Pyrrole,
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Van Veen, 1976
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Triplet π-π* transitions in thiophene, furan and pyrrole by low-energy electron-impact spectroscopy,
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Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S.,
A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization,
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Derrick, Asbrink, et al., 1971
Derrick, P.J.; Asbrink, L.; Edqvist, O.; Jonsson, B.-O.; Lindholm, E.,
Rydberg series in small molecules. XII. Photoelectron spectroscopy and electronic structure of pyrrole,
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The photionization of pyrrole, furan, and thiophene,
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Ionization potentials of some molecules,
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Cradock, Findlay, et al., 1973
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The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations,
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Sakurai and Jennings, 1981
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A study of the structures of decomposing and non-decomposing [C4H5N]+ ions formed from different neutral species,
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Gianola, A.J.; Ichino, T.; Hoenigman, R.L.; Kato, S.; Bierbaum, V.M.; Lineberger, W.C.,
Thermochemistry and electronic structure of the pyrrolyl radical,
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Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
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Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
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Muftakhov, M.V.; Vasil'ev, Y.V.; Khatymov, R.V.; Mazunov, V.A.; Takhistov, V.V.; Travkin, O.V.; Yakovleva, E.V.,
Thermochemistry of negatively charged ions. II. Energetics of formation of negative ions from acridanone and some of its derivatives,
Rapid Commun. Mass Spectrom., 1999, 13, 10, 912-923, https://doi.org/10.1002/(SICI)1097-0231(19990530)13:10<912::AID-RCM585>3.0.CO;2-W
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions 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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