Pyrrole

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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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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°gas143.2kJ/molN/AZaheeruddin and Lodhi, 1991Value 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°gas108.3 ± 0.50kJ/molCcbScott, Berg, et al., 1967ALS

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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  CcbZaheeruddin and Lodhi, 1991uncertain value: 98.02 kJ/mol; ALS
ΔfH°liquid63.1 ± 0.4kJ/molCcbScott, Berg, et al., 1967ALS
Quantity Value Units Method Reference Comment
ΔcH°liquid  CcbZaheeruddin and Lodhi, 1991uncertain value: -2386.66 kJ/mol; ALS
ΔcH°liquid-2351.7 ± 0.3kJ/molCcbScott, Berg, et al., 1967ALS
ΔcH°liquid-2350.kJ/molCcbZimmerman and Geisenfelder, 1961ALS
Quantity Value Units Method Reference Comment
S°liquid156.44J/mol*KN/AScott, Berg, et al., 1967DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
127.74298.15Scott, Berg, et al., 1967T = 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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
Tboil403. ± 1.KAVGN/AAverage of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus250.15KN/ARosso and Carbonnel, 1973Uncertainty assigned by TRC = 0.6 K; TRC
Tfus254.7KN/ATimmermans and Hennaut-Roland, 1955Uncertainty assigned by TRC = 0.5 K; TRC
Tfus249.7KN/AAnonymous, 1942Uncertainty assigned by TRC = 0.2 K; TRC
Tfus238.8KN/AMilazzo, 1941Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Ttriple249.7300KN/AScott, Berg, et al., 1967, 2Uncertainty assigned by TRC = 0.07 K; by extrapolation of 1/f to zero; TRC
Ttriple249.74KN/AHelm, Lanum, et al., 1958Uncertainty assigned by TRC = 0.03 K; measured in calorimeter at U.S. Bur. Mines, Bartlesville, OK; TRC
Ttriple249.74KN/AMcCullough and Waddington, 1957Uncertainty assigned by TRC = 0.06 K; IPTS-48, from freezing curve; TRC
Ttriple249.74KN/AMcCullough and Waddington, 1957Uncertainty assigned by TRC = 0.06 K; IPTS-48, from heating curve; TRC
Quantity Value Units Method Reference Comment
Tc639.8KN/AMajer and Svoboda, 1985 
Tc639.7KN/ACheng, McCoubrey, et al., 1962Uncertainty assigned by TRC = 1.5 K; extrapolated to zero time to correct for decomposition cal. vs NPL thermometer.; TRC
Tc625.15KN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc56.742barN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 3.0398 bar; TRC
Quantity Value Units Method Reference Comment
ΔvapH°43. ± 6.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
38.75403.N/AMajer and Svoboda, 1985 
42.5300.N/AKimizuka and Szydlowski, 1992Based on data from 285. to 329. K.; AC
42.5353.A,EB,IPStephenson and Malanowski, 1987Based on data from 338. to 440. K. See also Osborn and Douslin, 1968 and Scott, Berg, et al., 1967.; AC
41.9328.IEon, Pommier, et al., 1971Based on data from 313. to 373. K.; AC
41.9348.N/AStull, 1947Based 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 403.62.70.2964639.8Majer 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 373.55.320912074.447-9.186Eon, Pommier, et al., 1971Coefficents calculated by NIST from author's data.
338.82 to 439.264.427651506.877-62.155Osborn and Douslin, 1968 

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
7.9078249.74Scott, Berg, et al., 1967DH
7.91249.7Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
31.66249.74Scott, Berg, et al., 1967DH

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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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

pyrrolide anion + Hydrogen cation = Pyrrole

By formula: C4H4N- + H+ = C4H5N

Quantity Value Units Method Reference Comment
ΔrH°1504.3 ± 1.0kJ/molD-EAGianola, Ichino, et al., 2004gas phase; B
ΔrH°1500. ± 9.2kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1505. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
ΔrH°1500. ± 21.kJ/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°1468. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°1472. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

CN- + Pyrrole = (CN- • Pyrrole)

By formula: CN- + C4H5N = (CN- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°97.9 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
ΔrH°82. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°99.6J/mol*KN/ALarson and McMahon, 1987gas 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°64.0 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
ΔrG°51.5 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

Fluorine anion + Pyrrole = (Fluorine anion • Pyrrole)

By formula: F- + C4H5N = (F- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°143. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°107.J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
ΔrG°111. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M

Chlorine anion + Pyrrole = (Chlorine anion • Pyrrole)

By formula: Cl- + C4H5N = (Cl- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°78.7 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°49.4 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B
ΔrG°58.58kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
48.5421.PHPMSFrench, Ikuta, et al., 1982gas phase; M

HS- + Pyrrole = (HS- • Pyrrole)

By formula: HS- + C4H5N = (HS- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°96.2 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°102.J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°65.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

pyrrolide anion + Pyrrole = (pyrrolide anion • Pyrrole)

By formula: C4H4N- + C4H5N = (C4H4N- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°111. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°147.J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°68.2 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

MeCO2 anion + Pyrrole = (MeCO2 anion • Pyrrole)

By formula: C2H3O2- + C4H5N = (C2H3O2- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°100. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°105.J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°69.0 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

(C4H5N+ • Pyrrole) + Pyrrole = (C4H5N+ • 2Pyrrole)

By formula: (C4H5N+ • C4H5N) + C4H5N = (C4H5N+ • 2C4H5N)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°57.7kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°122.J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

C4H5N+ + Pyrrole = (C4H5N+ • Pyrrole)

By formula: C4H5N+ + C4H5N = (C4H5N+ • C4H5N)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°69.0kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°84.9J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(C4H6N+ • Pyrrole) + Pyrrole = (C4H6N+ • 2Pyrrole)

By formula: (C4H6N+ • C4H5N) + C4H5N = (C4H6N+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°51.5kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°127.J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(pyrrolide anion • Pyrrole) + Pyrrole = (pyrrolide anion • 2Pyrrole)

By formula: (C4H4N- • C4H5N) + C4H5N = (C4H4N- • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°71.5kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°131.J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C4H6N+ + Pyrrole = (C4H6N+ • Pyrrole)

By formula: C4H6N+ + C4H5N = (C4H6N+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°70.3kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°103.J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(MeCO2 anion • Pyrrole) + Pyrrole = (MeCO2 anion • 2Pyrrole)

By formula: (C2H3O2- • C4H5N) + C4H5N = (C2H3O2- • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°74.9kJ/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°101.J/mol*KPHPMSMeot-ner, 1988gas phase; M

CH6N+ + Pyrrole = (CH6N+ • Pyrrole)

By formula: CH6N+ + C4H5N = (CH6N+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°77.8kJ/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°87.9J/mol*KPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; M

CH3CONHCH(CH3)COOCH3 + Pyrrole = (CH3CONHCH(CH3)COOCH3 • Pyrrole)

By formula: C6H11NO3 + C4H5N = (C6H11NO3 • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°100.kJ/molPHPMSMeot-Ner (Mautner), 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°134.J/mol*KPHPMSMeot-Ner (Mautner), 1988gas phase; M

(Iron ion (1+) • Pyrrole) + Pyrrole = (Iron ion (1+) • 2Pyrrole)

By formula: (Fe+ • C4H5N) + C4H5N = (Fe+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°174.kJ/molRAKGapeev and Yang, 2000RCD

(Chromium ion (1+) • Pyrrole) + Pyrrole = (Chromium ion (1+) • 2Pyrrole)

By formula: (Cr+ • C4H5N) + C4H5N = (Cr+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°146.kJ/molRAKGapeev and Yang, 2000RCD

(Manganese ion (1+) • Pyrrole) + Pyrrole = (Manganese ion (1+) • 2Pyrrole)

By formula: (Mn+ • C4H5N) + C4H5N = (Mn+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°113.kJ/molRAKGapeev and Yang, 2000RCD

(Nickel ion (1+) • Pyrrole) + Pyrrole = (Nickel ion (1+) • 2Pyrrole)

By formula: (Ni+ • C4H5N) + C4H5N = (Ni+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°197.kJ/molRAKGapeev and Yang, 2000RCD

(Cobalt ion (1+) • Pyrrole) + Pyrrole = (Cobalt ion (1+) • 2Pyrrole)

By formula: (Co+ • C4H5N) + C4H5N = (Co+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°194.kJ/molRAKGapeev and Yang, 2000RCD

(Copper ion (1+) • Pyrrole) + Pyrrole = (Copper ion (1+) • 2Pyrrole)

By formula: (Cu+ • C4H5N) + C4H5N = (Cu+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°184.kJ/molRAKGapeev and Yang, 2000RCD

Lithium ion (1+) + Pyrrole = (Lithium ion (1+) • Pyrrole)

By formula: Li+ + C4H5N = (Li+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°177. ± 17.kJ/molCIDTHuang and Rodgers, 2002RCD

Sodium ion (1+) + Pyrrole = (Sodium ion (1+) • Pyrrole)

By formula: Na+ + C4H5N = (Na+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°102. ± 4.6kJ/molCIDTHuang and Rodgers, 2002RCD

Potassium ion (1+) + Pyrrole = (Potassium ion (1+) • Pyrrole)

By formula: K+ + C4H5N = (K+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°83.7 ± 4.2kJ/molCIDTHuang and Rodgers, 2002RCD

Vanadium ion (1+) + Pyrrole = (Vanadium ion (1+) • Pyrrole)

By formula: V+ + C4H5N = (V+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>170.kJ/molRAKGapeev and Yang, 2000RCD

Nickel ion (1+) + Pyrrole = (Nickel ion (1+) • Pyrrole)

By formula: Ni+ + C4H5N = (Ni+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>280.kJ/molRAKGapeev and Yang, 2000RCD

Tungsten ion (1+) + Pyrrole = (Tungsten ion (1+) • Pyrrole)

By formula: W+ + C4H5N = (W+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>210.kJ/molRAKGapeev and Yang, 2000RCD

Cobalt ion (1+) + Pyrrole = (Cobalt ion (1+) • Pyrrole)

By formula: Co+ + C4H5N = (Co+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>280.kJ/molRAKGapeev and Yang, 2000RCD

Molybdenum ion (1+) + Pyrrole = (Molybdenum ion (1+) • Pyrrole)

By formula: Mo+ + C4H5N = (Mo+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>290.kJ/molRAKGapeev and Yang, 2000RCD

Iron ion (1+) + Pyrrole = (Iron ion (1+) • Pyrrole)

By formula: Fe+ + C4H5N = (Fe+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°226.kJ/molRAKGapeev and Yang, 2000RCD

Chromium ion (1+) + Pyrrole = (Chromium ion (1+) • Pyrrole)

By formula: Cr+ + C4H5N = (Cr+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°178.kJ/molRAKGapeev and Yang, 2000RCD

Manganese ion (1+) + Pyrrole = (Manganese ion (1+) • Pyrrole)

By formula: Mn+ + C4H5N = (Mn+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°177.kJ/molRAKGapeev and Yang, 2000RCD

Magnesium ion (1+) + Pyrrole = (Magnesium ion (1+) • Pyrrole)

By formula: Mg+ + C4H5N = (Mg+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°184.kJ/molRAKGapeev and Yang, 2000RCD

Aluminum ion (1+) + Pyrrole = (Aluminum ion (1+) • Pyrrole)

By formula: Al+ + C4H5N = (Al+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°184.kJ/molRAKGapeev and Yang, 2000RCD

Copper ion (1+) + Pyrrole = (Copper ion (1+) • Pyrrole)

By formula: Cu+ + C4H5N = (Cu+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°247.kJ/molRAKGapeev and Yang, 2000RCD

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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 ± 0.005eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)875.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity843.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.02PEKlasinc, Sabljic, et al., 1982LBLHLM
8.02PEGalasso, Klasinc, et al., 1981LLK
8.21PEWillett and Baer, 1980LLK
8.4 ± 0.1CEMSTedder and Vidaud, 1980LLK
8.207 ± 0.003PICooper, Williamson, et al., 1980LLK
8.208 ± 0.005PIWilliamson, Compton, et al., 1979LLK
~8.1EIVan Veen, 1976LLK
8.22 ± 0.05EIThorstad and Undheim, 1974LLK
8.40 ± 0.05EILinda, Marino, et al., 1971LLK
8.209PEDerrick, Asbrink, et al., 1971LLK
8.209SDerrick, Asbrink, et al., 1971LLK
8.20 ± 0.01PIPotapov and Yuzhakova, 1970RDSH
8.20 ± 0.01PIPotapov and Bazhenov, 1970RDSH
8.20 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
8.23PECradock, Findlay, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2N+12.40?PIWillett and Baer, 1980LLK
CH2N+12.1 ± 0.2C3H3CEMSTedder and Vidaud, 1980LLK
C2H3+13.60?PIWillett and Baer, 1980LLK
C2H3N+11.75C2H2EISakurai and Jennings, 1981LLK
C2H3N+11.75?PIWillett and Baer, 1980LLK
C3H2N+12.50?PIWillett and Baer, 1980LLK
C3H3+12.60?PIWillett and Baer, 1980LLK
C3H4+12.00?PIWillett and Baer, 1980LLK
C3H4+12.5 ± 0.2CHNCEMSTedder and Vidaud, 1980LLK
C4H4N+12.85HPIWillett and Baer, 1980LLK

De-protonation reactions

pyrrolide anion + Hydrogen cation = Pyrrole

By formula: C4H4N- + H+ = C4H5N

Quantity Value Units Method Reference Comment
ΔrH°1504.3 ± 1.0kJ/molD-EAGianola, Ichino, et al., 2004gas phase; B
ΔrH°1500. ± 9.2kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1505. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
ΔrH°1500. ± 21.kJ/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°1468. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°1472. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

Ion clustering data

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), Gas Chromatography, 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:
RCD - Robert C. Dunbar
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

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

Aluminum ion (1+) + Pyrrole = (Aluminum ion (1+) • Pyrrole)

By formula: Al+ + C4H5N = (Al+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°184.kJ/molRAKGapeev and Yang, 2000RCD

CH6N+ + Pyrrole = (CH6N+ • Pyrrole)

By formula: CH6N+ + C4H5N = (CH6N+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°77.8kJ/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°87.9J/mol*KPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; M

CN- + Pyrrole = (CN- • Pyrrole)

By formula: CN- + C4H5N = (CN- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°97.9 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
ΔrH°82. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°99.6J/mol*KN/ALarson and McMahon, 1987gas 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°64.0 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
ΔrG°51.5 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

MeCO2 anion + Pyrrole = (MeCO2 anion • Pyrrole)

By formula: C2H3O2- + C4H5N = (C2H3O2- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°100. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°105.J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°69.0 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

(MeCO2 anion • Pyrrole) + Pyrrole = (MeCO2 anion • 2Pyrrole)

By formula: (C2H3O2- • C4H5N) + C4H5N = (C2H3O2- • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°74.9kJ/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°101.J/mol*KPHPMSMeot-ner, 1988gas phase; M

pyrrolide anion + Pyrrole = (pyrrolide anion • Pyrrole)

By formula: C4H4N- + C4H5N = (C4H4N- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°111. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°147.J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°68.2 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

(pyrrolide anion • Pyrrole) + Pyrrole = (pyrrolide anion • 2Pyrrole)

By formula: (C4H4N- • C4H5N) + C4H5N = (C4H4N- • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°71.5kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°131.J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C4H5N+ + Pyrrole = (C4H5N+ • Pyrrole)

By formula: C4H5N+ + C4H5N = (C4H5N+ • C4H5N)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°69.0kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°84.9J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(C4H5N+ • Pyrrole) + Pyrrole = (C4H5N+ • 2Pyrrole)

By formula: (C4H5N+ • C4H5N) + C4H5N = (C4H5N+ • 2C4H5N)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°57.7kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°122.J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

C4H6N+ + Pyrrole = (C4H6N+ • Pyrrole)

By formula: C4H6N+ + C4H5N = (C4H6N+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°70.3kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°103.J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(C4H6N+ • Pyrrole) + Pyrrole = (C4H6N+ • 2Pyrrole)

By formula: (C4H6N+ • C4H5N) + C4H5N = (C4H6N+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°51.5kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°127.J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

Chlorine anion + Pyrrole = (Chlorine anion • Pyrrole)

By formula: Cl- + C4H5N = (Cl- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°78.7 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°49.4 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B
ΔrG°58.58kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
48.5421.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Cobalt ion (1+) + Pyrrole = (Cobalt ion (1+) • Pyrrole)

By formula: Co+ + C4H5N = (Co+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>280.kJ/molRAKGapeev and Yang, 2000RCD

(Cobalt ion (1+) • Pyrrole) + Pyrrole = (Cobalt ion (1+) • 2Pyrrole)

By formula: (Co+ • C4H5N) + C4H5N = (Co+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°194.kJ/molRAKGapeev and Yang, 2000RCD

Chromium ion (1+) + Pyrrole = (Chromium ion (1+) • Pyrrole)

By formula: Cr+ + C4H5N = (Cr+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°178.kJ/molRAKGapeev and Yang, 2000RCD

(Chromium ion (1+) • Pyrrole) + Pyrrole = (Chromium ion (1+) • 2Pyrrole)

By formula: (Cr+ • C4H5N) + C4H5N = (Cr+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°146.kJ/molRAKGapeev and Yang, 2000RCD

Copper ion (1+) + Pyrrole = (Copper ion (1+) • Pyrrole)

By formula: Cu+ + C4H5N = (Cu+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°247.kJ/molRAKGapeev and Yang, 2000RCD

(Copper ion (1+) • Pyrrole) + Pyrrole = (Copper ion (1+) • 2Pyrrole)

By formula: (Cu+ • C4H5N) + C4H5N = (Cu+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°184.kJ/molRAKGapeev and Yang, 2000RCD

Fluorine anion + Pyrrole = (Fluorine anion • Pyrrole)

By formula: F- + C4H5N = (F- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°143. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°107.J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
ΔrG°111. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M

Iron ion (1+) + Pyrrole = (Iron ion (1+) • Pyrrole)

By formula: Fe+ + C4H5N = (Fe+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°226.kJ/molRAKGapeev and Yang, 2000RCD

(Iron ion (1+) • Pyrrole) + Pyrrole = (Iron ion (1+) • 2Pyrrole)

By formula: (Fe+ • C4H5N) + C4H5N = (Fe+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°174.kJ/molRAKGapeev and Yang, 2000RCD

HS- + Pyrrole = (HS- • Pyrrole)

By formula: HS- + C4H5N = (HS- • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°96.2 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°102.J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°65.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

Potassium ion (1+) + Pyrrole = (Potassium ion (1+) • Pyrrole)

By formula: K+ + C4H5N = (K+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°83.7 ± 4.2kJ/molCIDTHuang and Rodgers, 2002RCD

Lithium ion (1+) + Pyrrole = (Lithium ion (1+) • Pyrrole)

By formula: Li+ + C4H5N = (Li+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°177. ± 17.kJ/molCIDTHuang and Rodgers, 2002RCD

Magnesium ion (1+) + Pyrrole = (Magnesium ion (1+) • Pyrrole)

By formula: Mg+ + C4H5N = (Mg+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°184.kJ/molRAKGapeev and Yang, 2000RCD

Manganese ion (1+) + Pyrrole = (Manganese ion (1+) • Pyrrole)

By formula: Mn+ + C4H5N = (Mn+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°177.kJ/molRAKGapeev and Yang, 2000RCD

(Manganese ion (1+) • Pyrrole) + Pyrrole = (Manganese ion (1+) • 2Pyrrole)

By formula: (Mn+ • C4H5N) + C4H5N = (Mn+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°113.kJ/molRAKGapeev and Yang, 2000RCD

Molybdenum ion (1+) + Pyrrole = (Molybdenum ion (1+) • Pyrrole)

By formula: Mo+ + C4H5N = (Mo+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>290.kJ/molRAKGapeev and Yang, 2000RCD

Sodium ion (1+) + Pyrrole = (Sodium ion (1+) • Pyrrole)

By formula: Na+ + C4H5N = (Na+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°102. ± 4.6kJ/molCIDTHuang and Rodgers, 2002RCD

Nickel ion (1+) + Pyrrole = (Nickel ion (1+) • Pyrrole)

By formula: Ni+ + C4H5N = (Ni+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>280.kJ/molRAKGapeev and Yang, 2000RCD

(Nickel ion (1+) • Pyrrole) + Pyrrole = (Nickel ion (1+) • 2Pyrrole)

By formula: (Ni+ • C4H5N) + C4H5N = (Ni+ • 2C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°197.kJ/molRAKGapeev and Yang, 2000RCD

Vanadium ion (1+) + Pyrrole = (Vanadium ion (1+) • Pyrrole)

By formula: V+ + C4H5N = (V+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>170.kJ/molRAKGapeev and Yang, 2000RCD

Tungsten ion (1+) + Pyrrole = (Tungsten ion (1+) • Pyrrole)

By formula: W+ + C4H5N = (W+ • C4H5N)

Quantity Value Units Method Reference Comment
ΔrH°>210.kJ/molRAKGapeev and Yang, 2000RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, 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, Ion clustering data, IR Spectrum, Gas Chromatography, 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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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

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.

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101110.747.Zhuravleva, 200050. m/0.3 mm/0.4 μm, He
CapillaryOV-101110.747.Golovnya, Kuz'menko, et al., 199950. m/0.3 mm/0.4 μm, He
PackedPMS-100130.706.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedSE-30110.740.Tibor and Anna, 1971N2, Chromosorb W-AW; Column length: 2. m
PackedSE-3090.733.Tibor and Anna, 1971N2, Chromosorb W-AW; Column length: 2. m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M160.1516.Kurbatova, Finkelstein, et al., 2004Chromaton N-AW; Column length: 1. m
PackedPEG-2000150.1492.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000152.1520.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000179.1530.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000180.1514.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1520.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1545.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-20M110.1502.Tibor and Anna, 1971N2, Chromosorb W-AW; Column length: 2. m
PackedPEG-20M90.1498.Tibor and Anna, 1971N2, Chromosorb W-AW; Column length: 2. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5751.Methven L., Tsoukka M., et al., 200760. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min
CapillaryHP-5771.Solina, Baumgartner, et al., 200525. m/0.2 mm/1. μm, He, 5. K/min, 280. C @ 5. min; Tstart: 40. C
CapillaryHP-5771.Solina, Baumgartner, et al., 200525. m/0.2 mm/1. μm, He, 5. K/min, 280. C @ 5. min; Tstart: 40. C
CapillarySPB-5757.Pino, Marbot, et al., 200430. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-5751.Pino, Marbot, et al., 2004, 230. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryBPX-5774.Bredie, Mottram, et al., 200250. m/0.32 mm/0.5 μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
CapillaryBPX-5744.Ames, Guy, et al., 200150. m/0.32 mm/0.5 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min
CapillaryBPX-5760.Ames, Guy, et al., 2001, 250. m/0.32 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min
CapillaryDB-1731.Kim, 200160. m/0.32 mm/1. μm, He, 40. C @ 5. min, 2. K/min; Tend: 220. C
CapillaryDB-1733.Izzo and Ho, 199150. m/0.32 mm/1.05 μm, He, 2. K/min, 260. C @ 40. min; Tstart: 40. C
PackedSE-30739.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m
CapillaryDB-1727.Zhang, Chien, et al., 198860. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS759.Elmore, Mottram, et al., 200060. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C
CapillaryDB-5765.Parker, Hassell, et al., 200050. m/0.32 mm/0.5 μm, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1521.Lopez-Galilea I., Fournier N., et al., 200630. m/0.32 mm/0.5 μm, He, 5. K/min, 240. C @ 10. min; Tstart: 40. C
CapillaryCP-Wax 52CB1507.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillarySupelcowax-101523.Chung, Yung, et al., 200260. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillarySupelcowax-101523.Chung, Yung, et al., 200160. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryDB-Wax1513.Kim, 200160. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 30. min
CapillarySupelcowax-101524.Chung, 200060. m/0.25 mm/0.25 μm, He, 2. K/min, 195. C @ 90. min; Tstart: 35. C
CapillarySupelcowax-101525.Chung, 199960. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryFFAP1547.Ott, Fay, et al., 199730. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
CapillaryPEG-20M1505.Shimoda, Nakada, et al., 199760. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillaryDB-Wax1505.Shimoda, Shiratsuchi, et al., 199660. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillaryDB-Wax1490.Shimoda, Shigematsu, et al., 199560. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 50. C; Tend: 230. C
CapillaryDB-Wax1538.Chung, Eiserich, et al., 1994He, 60. C @ 4. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryDB-Wax1512.Shiratsuchi, Shimoda, et al., 199460. m/0.25 mm/0.25 μm, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillaryDB-Wax1512.Shiratsuchi, Shimoda, et al., 1994, 260. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillarySupelcowax-101514.Chung and Cadwallader, 199360. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 195. C @ 40. min
CapillarySupelcowax-101530.Matiella and Hsieh, 199060. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101521.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101523.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101524.Vejaphan, Hsieh, et al., 198860. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101526.Vejaphan, Hsieh, et al., 198860. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-101525.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryCP-Wax 52CB1513.Alasalvar, Shahidi, et al., 200360. m/0.25 mm/0.25 μm, He; Program: 40C => 5C/min => 60C => 2.5C/min => 155C
CapillarySupelcowax-101514.Baek and Cadwallader, 199660. m/0.25 mm/0.25 μm; Program: 40C => (6C/min) => 80C(6min) => (15C/min) => 200C(10min)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryVF-5 MS750.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS757.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryHP-5755.Piyachaiseth, Jirapakkul, et al., 201160. m/0.25 mm/0.25 μm, Helium, 35. C @ 1. min, 10. K/min, 220. C @ 15. min
CapillaryZB-5751.Harrison and Priest, 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min
CapillarySLB-5MS768.Risticevic, Carasek, et al., 200810. m/0.18 mm/0.18 μm, Helium, 40. C @ 1.5 min, 10. K/min; Tend: 295. C
CapillaryMDN-5748.van Loon, Linssen, et al., 200560. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min
CapillaryMDN-5755.van Loon, Linssen, et al., 200560. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min
CapillaryRTX-5750.Sies A., Hirsch R., et al., 200220. m/0.18 mm/0.4 μm, He, 20. C @ 3.5 min, 40. K/min, 290. C @ 0.5 min
CapillarySPB-5755.Poligné, Collignan, et al., 200160. m/0.32 mm/1. μm, He, 3. K/min; Tstart: 40. C; Tend: 200. C
CapillaryDB-1725.Buttery, Ling, et al., 199730. C @ 25. min, 4. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.25 mm
CapillarySE-54765.Bellesia, Pinetti, et al., 199625. m/0.2 mm/0.5 μm, He, 35. C @ 2. min, 5. K/min; Tend: 250. C
CapillaryDB-1730.Buttery and Ling, 1995He, 30. C @ 25. min, 4. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryDB-5762.Macku and Shibamoto, 1991He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C
CapillaryDB-5762.Macku and Shibamoto, 1991, 2He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C
CapillaryOV-101768.del Rosario, de Lumen, et al., 1984He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; Tend: 225. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySLB-5MS739.Risticevic, Carasek, et al., 200810. m/0.18 mm/0.18 μm, Helium; Program: not specified
CapillaryDB-5 MS758.Liu, Xu, et al., 200760. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 6 0C/min -> 100 0C 4 0C/min -> 180 0C 8 0C/min -> 250 0C (12 min)
CapillaryPolydimethyl siloxane with 5 % Ph groups751.Pino, Marbot, et al., 2005Program: not specified
CapillarySPB-5749.Begnaud, Pérès, et al., 200360. m/0.32 mm/1. μm; Program: not specified
CapillaryRTX-5 MS758.Machiels and Istasse, 200360. m/0.25 mm/0.5 μm, He; Program: 35C (3min) => 10C/min => 50C => 4C/min => 200C => 50C/min => 250C (10min)
CapillaryBPX-5749.Machiels, van Ruth, et al., 200360. m/0.32 mm/1. μm, He; Program: 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min)
CapillaryMethyl phenyl siloxane (not specified)752.Poligne, Collignan, et al., 2002Program: not specified
CapillaryDB-5 MS769.Luo and Agnew, 200130. m/0.25 mm/1.0 μm, Helium; Program: not specified
CapillaryMethyl Silicone723.Zenkevich, 1999Program: not specified
CapillarySPB-1733.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1733.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1755.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryDB-1727.Kawai, Ishida, et al., 199160. m/0.25 mm/0.25 μm; Program: not specified
CapillaryDB-1728.Kawai, Ishida, et al., 199160. m/0.25 mm/0.25 μm; Program: not specified
CapillaryOV-1755.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax1488.Puvipirom and Chaisei, 201215. m/0.32 mm/0.50 μm, Helium, 3. K/min; Tstart: 40. C; Tend: 250. C
CapillaryFFAP1534.Budryn, Nebesny, et al., 201130. m/0.32 mm/0.50 μm, Nitrogen, 35. C @ 5. min, 4. K/min, 250. C @ 45. min
CapillaryFFAP1534.Nebesny, Budryn, et al., 200730. m/0.32 mm/0.5 μm, N2, 35. C @ 5. min, 4. K/min, 320. C @ 45. min
CapillaryHP-Wax1542.Sanz, Maeztu, et al., 200260. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C
CapillaryHP-Wax1542.Maeztu, Sanz, et al., 200160. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C
CapillaryHP-Wax1542.Sanz, Ansorena, et al., 200160. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C
CapillarySupelcowax-101526.Girard and Durance, 200060. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax1507.Buttery, Orts, et al., 199930. C @ 4. min, 2. K/min, 170. C @ 60. min; Column length: 60. m; Column diameter: 0.32 mm
CapillaryDB-Wax1507.Buttery and Ling, 199830. C @ 4. min, 2. K/min, 170. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryPEG-20M1477.Kubota, Matsujage, et al., 199650. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 60. C; Tend: 180. C
CapillaryDB-Wax1513.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax1470.Hatsuko, Kazuko, et al., 1992He, 60. C @ 10. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 240. C
CapillaryDB-Wax1509.Wong and Bernhard, 1988He, 70. C @ 8. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 160. C
CapillaryCarbowax 20M1504.Shibamoto and Russell, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C
CapillaryCarbowax 20M1505.Shibamoto and Russell, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1498.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1507.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1518.Gonzalez-Rios, Suarez-Quiroz, et al., 200730. m/0.25 mm/0.25 μm, Hydrogen; Program: 44 0C 3 0C/min -> 170 0C 8 0C/min -> 250 0C
CapillaryDB-Wax1514.Kim. J.H., Ahn, et al., 200460. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C
CapillaryCarbowax 20M1516.Finkelstein, Kurbatova, et al., 2002Program: not specified
CapillaryCP-Wax 52CB1532.Muresan, Eillebrecht, et al., 200050. m/0.32 mm/1.2 μm; Program: 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min)
CapillarySupelcowax-101524.Chang, Seitz, et al., 199530. m/0.32 mm/0.25 μm, He; Program: 50C(2min) => 7C/min => 140C => 17.5C/min => 230C
CapillaryDB-Wax1508.Peng, Yang, et al., 1991Program: not specified
CapillaryDB-Wax1511.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 20M1472.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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

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