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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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 34.23 | kcal/mol | N/A | Zaheeruddin and Lodhi, 1991 | Value computed using ΔfHliquid° value of 98.0 kj/mol from Zaheeruddin and Lodhi, 1991 and ΔvapH° value of 45.2 kj/mol from Scott, Berg, et al., 1967.; DRB |
ΔfH°gas | 25.88 ± 0.12 | kcal/mol | Ccb | Scott, Berg, et al., 1967 | ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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: 23.43 kcal/mol; ALS | ||
ΔfH°liquid | 15.1 ± 0.1 | kcal/mol | Ccb | Scott, Berg, et al., 1967 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | Ccb | Zaheeruddin and Lodhi, 1991 | uncertain value: -570.425 kcal/mol; ALS | ||
ΔcH°liquid | -562.07 ± 0.08 | kcal/mol | Ccb | Scott, Berg, et al., 1967 | ALS |
ΔcH°liquid | -561.6 | kcal/mol | Ccb | Zimmerman and Geisenfelder, 1961 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 37.390 | cal/mol*K | N/A | Scott, Berg, et al., 1967 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
30.531 | 298.15 | Scott, Berg, et al., 1967 | T = 11 to 365 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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 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 | 56.000 | atm | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 3.0000 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10. ± 1. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.261 | 403. | N/A | Majer and Svoboda, 1985 | |
10.2 | 300. | N/A | Kimizuka and Szydlowski, 1992 | Based on data from 285. to 329. K.; AC |
10.2 | 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 |
10.0 | 328. | I | Eon, Pommier, et al., 1971 | Based on data from 313. to 373. K.; AC |
10.0 | 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)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
362. to 403. | 15.0 | 0.2964 | 639.8 | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|---|
333.4 to 373.5 | 5.31520 | 2074.447 | -9.186 | Eon, Pommier, et al., 1971 | Coefficents calculated by NIST from author's data. |
338.82 to 439.26 | 4.42194 | 1506.877 | -62.155 | Osborn and Douslin, 1968 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.8900 | 249.74 | Scott, Berg, et al., 1967 | DH |
1.89 | 249.7 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.567 | 249.74 | Scott, Berg, et al., 1967 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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
By formula: C4H4N- + H+ = C4H5N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 359.54 ± 0.25 | kcal/mol | D-EA | Gianola, Ichino, et al., 2004 | gas phase; B |
ΔrH° | 358.6 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 359.6 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 358.6 ± 5.0 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 350.9 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 351.8 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: CN- + C4H5N = (CN- • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 23.4 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
ΔrH° | 19.5 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.1 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 23.8 | cal/mol*K | N/A | Larson and McMahon, 1987 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.3 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
ΔrG° | 12.3 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: F- + C4H5N = (F- • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.2 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.5 | cal/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 26.6 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
By formula: Cl- + C4H5N = (Cl- • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.8 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.8 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B |
ΔrG° | 14.00 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
11.6 | 421. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: HS- + C4H5N = (HS- • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 23.0 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.4 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.7 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: C4H4N- + C4H5N = (C4H4N- • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 26.5 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 35.2 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 16.3 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: C2H3O2- + C4H5N = (C2H3O2- • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.0 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.1 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 16.5 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: (C4H5N+ • C4H5N) + C4H5N = (C4H5N+ • 2C4H5N)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.8 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.2 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
By formula: C4H5N+ + C4H5N = (C4H5N+ • C4H5N)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.3 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
By formula: (C4H6N+ • C4H5N) + C4H5N = (C4H6N+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.3 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.4 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
By formula: (C4H4N- • C4H5N) + C4H5N = (C4H4N- • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.1 | kcal/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.2 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: C4H6N+ + C4H5N = (C4H6N+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.8 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
By formula: (C2H3O2- • C4H5N) + C4H5N = (C2H3O2- • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.9 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.2 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
By formula: CH6N+ + C4H5N = (CH6N+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.6 | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.0 | cal/mol*K | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
By formula: C6H11NO3 + C4H5N = (C6H11NO3 • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.0 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 32.1 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1988 | gas phase; M |
By formula: (Fe+ • C4H5N) + C4H5N = (Fe+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.6 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: (Cr+ • C4H5N) + C4H5N = (Cr+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.9 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: (Mn+ • C4H5N) + C4H5N = (Mn+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: (Ni+ • C4H5N) + C4H5N = (Ni+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: (Co+ • C4H5N) + C4H5N = (Co+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.4 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: (Cu+ • C4H5N) + C4H5N = (Cu+ • 2C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Li+ + C4H5N = (Li+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.3 ± 4.0 | kcal/mol | CIDT | Huang and Rodgers, 2002 | RCD |
By formula: Na+ + C4H5N = (Na+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.3 ± 1.1 | kcal/mol | CIDT | Huang and Rodgers, 2002 | RCD |
By formula: K+ + C4H5N = (K+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.0 ± 1.0 | kcal/mol | CIDT | Huang and Rodgers, 2002 | RCD |
By formula: V+ + C4H5N = (V+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >41. | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Ni+ + C4H5N = (Ni+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >68. | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: W+ + C4H5N = (W+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >50. | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Co+ + C4H5N = (Co+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >66. | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Mo+ + C4H5N = (Mo+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >69. | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Fe+ + C4H5N = (Fe+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Cr+ + C4H5N = (Cr+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.5 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Mn+ + C4H5N = (Mn+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.3 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Mg+ + C4H5N = (Mg+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Al+ + C4H5N = (Al+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
By formula: Cu+ + C4H5N = (Cu+ • C4H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 | kcal/mol | RAK | Gapeev and Yang, 2000 | RCD |
Gas phase ion energetics data
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, 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) | 209.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 201.7 | kcal/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° | 359.54 ± 0.25 | kcal/mol | D-EA | Gianola, Ichino, et al., 2004 | gas phase; B |
ΔrH° | 358.6 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 359.6 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 358.6 ± 5.0 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 350.9 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 351.8 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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, Gas phase ion energetics 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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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 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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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Additional Data
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Download spectrum in JCAMP-DX format.
Source | missing citation |
---|---|
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. 17 |
Instrument | Beckman DU |
Melting point | -23.4 |
Boiling point | 129.7 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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.
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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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 T Temperature 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°gas Enthalpy of formation of gas 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 ΔrS° Entropy 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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