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Perylene

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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, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas76.08 ± 0.88kcal/molReviewRoux, Temprado, et al., 2008There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
11.3650.Dorofeeva O.V., 1988Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1989]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT
19.18100.
28.671150.
39.240200.
55.516273.15
61.05 ± 0.60298.15
61.456300.
82.048400.
99.168500.
112.83600.
123.71700.
132.49800.
139.66900.
145.611000.
150.581100.
154.761200.
158.321300.
161.351400.
163.951500.

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, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid43.59 ± 0.65kcal/molReviewRoux, Temprado, et al., 2008There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB
Deltafsolid43.66 ± 0.11kcal/molCcrWestrum and Wong, 1967ALS
Quantity Value Units Method Reference Comment
Deltacsolid-2334.60 ± 0.11kcal/molCcrWestrum and Wong, 1967Corresponding «DELTA»fsolid = 43.69 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-2331. ± 15.kcal/molCcbPongratz and Griengl, 1929At 288 K; Corresponding «DELTA»fsolid = 40.308 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar63.24cal/mol*KN/AWong and Westrum, 1980DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
65.70298.15Wong and Westrum, 1980T = 5 to 575 K.; DH

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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus543. ± 10.KAVGN/AAverage of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple550.95KN/AWong and Westrum, 1980, 2Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltavap28.56kcal/molCGCZhao, Unhannanant, et al., 2008AC
Deltavap29.42 ± 0.41kcal/molCGCChickos, Webb, et al., 2002AC
Quantity Value Units Method Reference Comment
Deltasub32.48 ± 0.62kcal/molReviewRoux, Temprado, et al., 2008There are sufficient literature values to make a qualified recommendation where the suggested value is in good agreement with values predicted using thermochemical cycles or from reliable estimates. In general, the evaluated uncertainty limits are on the order of (2 to 4) kJ/mol.; DRB
Deltasub34.70 ± 0.60kcal/molC,MEGigli, Malaspina, et al., 1973Based on data from 443. - 518. K.; AC
Deltasub30.0 ± 1.0kcal/molMEWakayama and Inokuchi, 1967See also Cox and Pilcher, 1970.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
21.5398.GCLei, Chankalal, et al., 2002Based on data from 323. - 473. K.; AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
31.69 ± 0.86408.MEOja and Suuberg, 1998Based on data from 391. - 424. K.; AC
29.45383.GSNass, Lenoir, et al., 1995Based on data from 313. - 453. K.; AC
33.2418.N/AHoyer and Peperle, 1958Based on data from 383. - 453. K. See also Stephenson and Malanowski, 1987.; AC
30.98 ± 0.50415.MEInokuchi, Shiba, et al., 1952AC
28.99370.MEInokuchi, 1951AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
7.7868551.29Sabbah and El Watik, 1992DH
7.620551.Domalski and Hearing, 1996See also Acree, 1993.; AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
7.6181550.95crystaline, IliquidWong and Westrum, 1980DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
13.84550.95crystaline, IliquidWong and Westrum, 1980DH

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, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C20H12+ + Perylene = (C20H12+ bullet Perylene)

By formula: C20H12+ + C20H12 = (C20H12+ bullet C20H12)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar19.7kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
8.3406.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

C20H13+ + Perylene = (C20H13+ bullet Perylene)

By formula: C20H13+ + C20H12 = (C20H13+ bullet C20H12)

Quantity Value Units Method Reference Comment
Deltar19.1kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.2424.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

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, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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:
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)6.960 ± 0.001eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)212.4kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity205.4kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.9730 ± 0.0050LPESScheidt and Weinkauf, 1997B
0.993 ± 0.043IMRECrocker, Wang, et al., 1993«DELTA»Gea(425 K) = -22.3 kcal/mol; «DELTA»Sea (estimated) = -1.5 eu (anthracene, Chowdhury, Heinis, et al., 1986); B
0.35 ± 0.10CIDCChen and Cooks, 1995B

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
212.1Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
205.4Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Ionization energy determinations

IE (eV) Method Reference Comment
6.960 ± 0.001LSShchuka, Motyka, et al., 1989LL
6.90 ± 0.01PEDewar and Goodman, 1972LLK
7.00 ± 0.01PEBoschi, Murrell, et al., 1972LLK
7.1 ± 0.1EIGallegos, 1968RDSH
7.10CTSKuroda, 1964RDSH
6.85CTSFinch, 1964RDSH
7.11CTSBriegleb, 1964RDSH
7.06CTSKinoshita, 1962RDSH
7.1CTSBriegleb, Czekalla, et al., 1961RDSH
7.03CTSBirks and Stifkin, 1961RDSH
7.15CTSBriegleb and Czekalla, 1959RDSH
6.83CTSMatsen, 1956RDSH
6.97PEClar and Schmidt, 1977Vertical value; LLK
6.97PEClar and Schmidt, 1976Vertical value; LLK

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, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C20H12+ + Perylene = (C20H12+ bullet Perylene)

By formula: C20H12+ + C20H12 = (C20H12+ bullet C20H12)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar19.7kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
8.3406.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

C20H13+ + Perylene = (C20H13+ bullet Perylene)

By formula: C20H13+ + C20H12 = (C20H13+ bullet C20H12)

Quantity Value Units Method Reference Comment
Deltar19.1kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.2424.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

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, Gas Chromatography, NIST Free Links, 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 R. C. LAO, R. S. THOMAS, J. L. MONKMAN
NIST MS number 27346

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, Mass spectrum (electron ionization), NIST Free Links, 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

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30240.2783.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillarySE-30240.2783.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillarySE-30240.2797.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillarySE-30260.2829.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillarySE-30260.2832.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillarySE-30260.2849.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillarySE-30260.2850.Pozhidaev, Berezkin, et al., 1988He; Column length: 17.5 m; Column diameter: 0.21 mm
CapillaryOV-101270.2846.Grimmer and Böhnke, 1972N2; Column length: 50. m; Column diameter: 0.50 mm

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

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Column type Active phase I Reference Comment
CapillarySE-522837.2Pozhidaev, Berezkin, et al., 1988He, 2. K/min; Column length: 17.5 m; Column diameter: 0.21 mm; Tstart: 100. C; Tend: 280. C
CapillarySE-522800.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 33.3 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522791.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522795.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522795.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522795.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522795.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522815.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522815.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522815.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522815.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522825.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522828.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522832.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522837.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522847.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522848.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C
CapillarySE-522812.49Lee, Vassilaros, et al., 197912. m/0.3 mm/0.34 «mu»m, He, 2. K/min; Tstart: 50. C; Tend: 250. C
CapillarySE-522815.42Lee, Vassilaros, et al., 197912. m/0.28 mm/0.17 «mu»m, He, 2. K/min; Tstart: 50. C; Tend: 250. C
CapillarySE-522800.Carugno and Rossi, 1967N2, 1.8 K/min; Column length: 65. m; Column diameter: 0.3 mm; Tstart: 100. C; Tend: 300. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone2781.Oda, Ichikawa, et al., 1996Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryUltra-12852.Elizalde-González, Hutfliess, et al., 199650. m/0.2 mm/0.33 «mu»m, H2, 3. K/min, 300. C @ 35. min; Tstart: 60. C

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

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Column type Active phase I Reference Comment
CapillaryOV-12814.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Lee's RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedMethyl Silicone200.454.9Shlyakhov, 1984 
PackedMethyl Silicone260.457.5Shlyakhov, 1984 
PackedMethyl Silicone270.456.8Shlyakhov, 1984 
PackedMethyl Silicone300.457.7Shlyakhov, 1984 

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
Capillary5 % Phenyl methyl siloxane456.22Skrbic and Onjia, 20062. K/min; Tstart: 50. C; Tend: 250. C
Capillary5 % Phenyl methyl siloxane456.30Skrbic and Onjia, 200680. C @ 2. min, 8. K/min, 300. C @ 10. min
CapillaryHP-5457.93Pedersen, Durant, et al., 200530. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 1.5 min, 6. K/min, 310. C @ 10. min
CapillaryHP-5457.63Marynowski, Pieta, et al., 200460. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5MS457.02Chen, Keeran, et al., 200230. m/0.25 mm/0.5 «mu»m, 40. C @ 1. min, 4. K/min; Tend: 310. C
CapillaryHP-5455.95Piao, Chu, et al., 199930. m/0.25 mm/0.25 «mu»m, 50. C @ 2. min, 4. K/min, 280. C @ 20. min
CapillaryHP-5456.17Piao, Chu, et al., 199930. m/0.25 mm/0.25 «mu»m, 50. C @ 2. min, 4. K/min, 280. C @ 20. min
CapillaryDB-5452.0Durlak, Biswas, et al., 199830. m/0.25 mm/0.25 «mu»m, 15. K/min; Tstart: 50. C; Tend: 300. C
CapillarySE-54457.17Chen, 19964. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillarySE-52458.36Shaogang and Xiaobai, 199440. C @ 2. min, 4. K/min, 300. C @ 20. min; Column length: 30. m; Column diameter: 0.25 mm
CapillarySE-54458.21Guillén, Blanco, et al., 198920. m/0.22 mm/0.20 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 300. C
CapillarySE-52456.59Hasegawa, Muragishi, et al., 19883. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 130. C; Tend: 260. C
CapillaryDB-5457.63Wise, Benner, et al., 198830. m/0.25 mm/0.25 «mu»m, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryDB-5451.27Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min
PackedMethyl Silicone454.6Shlyakhov, 19842. K/min; Tstart: 100. C; Tend: 275. C
CapillarySE-52457.17Vassilaros, Kong, et al., 198220. m/0.30 mm/0.25 «mu»m, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C
CapillarySE-52456.22Lee, Vassilaros, et al., 197912. m/0.3 mm/0.34 «mu»m, He, 2. K/min; Tstart: 50. C; Tend: 250. C

Lee's RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryHP-5MS457.98Wang, Li, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min)
CapillaryHP-5MS457.17Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryHP-5MS457.63Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryHP-5MS457.98Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
Capillary5 % Phenyl methyl siloxane457.50Skrbic and Onjia, 2006Program: 70 0C (2 min) 30 0C/min -> 150 0C 5 0C/min -> 200 0C 4 0C/min -> 310 0C (5 min)
CapillaryLM-5454.11Ré-Poppi and Santiago-Silva, 200530. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min)
CapillaryUltra-1456.2Sremac, Skrbic, et al., 200550. m/0.32 mm/0.50 «mu»m, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C
CapillaryUltra-1456.3Sremac, Skrbic, et al., 200550. m/0.32 mm/0.50 «mu»m, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C
CapillaryUltra-1457.5Sremac, Skrbic, et al., 200550. m/0.32 mm/0.50 «mu»m, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C
CapillaryDB-5456.3Lundstedt, Haglund, et al., 200330. m/0.25 mm/0.25 «mu»m; Program: not specified
CapillaryLM-5454.50Ré-Poppi and Santiago-Silva, 200230. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min)
CapillarySE-54456.22Chen, 1996Column length: 30. m; Column diameter: 0.25 mm; Program: not specified
CapillarySE-52457.17Shaogang and Xiaobai, 1994Column length: 30. m; Column diameter: 0.25 mm; Program: not specified
CapillarySE-54455.59Guillen, Iglesias, et al., 1992Program: not specified
CapillaryDB-5457.45Takada, Onda, et al., 1990He; Program: 70C(2min) => 30C/min => 150C => 5C/min => 200C => 4C/min => 310C
CapillaryDB-5456.22Naikwadi, Charbonneau, et al., 1987Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryDB-5456.25Naikwadi, Charbonneau, et al., 1987Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-101459.6Tucminen, Wickstrom, et al., 1986Program: not specified
CapillarySE-52453.62Shlyakhov, 1984Program: not specified
CapillarySE-52456.22Shlyakhov, 1984Program: not specified
CapillarySE-52457.98Shlyakhov, 1984Program: 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, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Roux, Temprado, et al., 2008
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Wong and Westrum, 1980, 2
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Inokuchi, Shiba, et al., 1952
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Acree, 1993
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Meot-Ner (Mautner), 1980
Meot-Ner (Mautner), M., Dimer Cations of Polycyclic Aromatics: Experimental Bonding Energies and Resonance Stabilization, J. Phys. Chem., 1980, 84, 21, 2724, https://doi.org/10.1021/j100458a012 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Scheidt and Weinkauf, 1997
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Gallegos, 1968
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Kuroda, 1964
Kuroda, H., Ionization potentials of polycyclic aromatic hydrocarbons, Nature, 1964, 201, 1214. [all data]

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Finch, A.C.M., Charge-transfer spectra and the ionization energy of azulene, J. Chem. Soc., 1964, 2272. [all data]

Briegleb, 1964
Briegleb, G., Electron affinity of organic molecules, Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]

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Kinoshita, M., The absorption spectra of the molecular complexes of aromatic compounds with p-bromanil, Bull. Chem. Soc. Japan, 1962, 35, 1609. [all data]

Briegleb, Czekalla, et al., 1961
Briegleb, G.; Czekalla, J.; Reuss, G., Mesomeriemomente und Elektronenuberfuhrungsbanden von Elektronen-donator-akzeptor-komplexen des Chloranils und Tetracyanathylens mit aromatischen Kohlenwasserstoffen, Z. Phys. Chem. (Neue Folge), 1961, 30, 333. [all data]

Birks and Stifkin, 1961
Birks, J.B.; Stifkin, M.A., «pi»-Electronic excitation and ionization energies of condensed ring aromatic hydrocarbons, Nature, 1961, 191, 761. [all data]

Briegleb and Czekalla, 1959
Briegleb, G.; Czekalla, J., Die Bestimmung von lonisierungsenergien aus den Spektren von Elektronenubergangskomplexen, Z.Elektrochem., 1959, 63, 6. [all data]

Matsen, 1956
Matsen, F.A., Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons, J. Chem. Phys., 1956, 24, 602. [all data]

Clar and Schmidt, 1977
Clar, E.; Schmidt, W., Correlations between photoelectron and ultraviolet absorption spectra of polycyclic hydrocarbons. The perylene, coronene and bisanthene series, Tetrahedron, 1977, 33, 2093. [all data]

Clar and Schmidt, 1976
Clar, E.; Schmidt, W., Correlations between photoelectron and phosphorescence spectra of polycyclic hydrocarbons, Tetrahedron, 1976, 32, 2563. [all data]

Pozhidaev, Berezkin, et al., 1988
Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 1988, 43, 1082-1088. [all data]

Grimmer and Böhnke, 1972
Grimmer, G.; Böhnke, H., Bestimmung des Gesamtgehaltes aller polycyclischen aromatischen Kohlenwasserstoffe in Luftstaub und Kraftfahrzeugabgas mit der Capillar-Gas-Chromatographie, Z. Anal. Chem., 1972, 261, 4-5, 310-314, https://doi.org/10.1007/BF00786987 . [all data]

Beernaert, 1979
Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 1979, 173, 1, 109-118, https://doi.org/10.1016/S0021-9673(01)80450-7 . [all data]

Lee, Vassilaros, et al., 1979
Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 1979, 51, 6, 768-773, https://doi.org/10.1021/ac50042a043 . [all data]

Carugno and Rossi, 1967
Carugno, N.; Rossi, S., Evaluation of polynuclear hydrocarbons in cigarette smoke by glass capillary columns, J. Gas Chromatogr., 1967, 5, 2, 103-106, https://doi.org/10.1093/chromsci/5.2.103 . [all data]

Oda, Ichikawa, et al., 1996
Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 1996, 45, 9, 825-835, https://doi.org/10.2116/bunsekikagaku.45.825 . [all data]

Elizalde-González, Hutfliess, et al., 1996
Elizalde-González, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 1996, 19, 6, 345-352, https://doi.org/10.1002/jhrc.1240190608 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Shlyakhov, 1984
Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]

Skrbic and Onjia, 2006
Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 2006, 1108, 2, 279-284, https://doi.org/10.1016/j.chroma.2006.01.080 . [all data]

Pedersen, Durant, et al., 2005
Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 2005, 39, 24, 9547-9560, https://doi.org/10.1021/es050886c . [all data]

Marynowski, Pieta, et al., 2004
Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 2004, 48, 2, 169-180. [all data]

Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]

Piao, Chu, et al., 1999
Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 1999, 39, 9, 1497-1512, https://doi.org/10.1016/S0045-6535(99)00054-5 . [all data]

Durlak, Biswas, et al., 1998
Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 1998, 32, 15, 2301-2307, https://doi.org/10.1021/es9709031 . [all data]

Chen, 1996
Chen, J., GC and GC/MS methods for the analysis of polycyclic aromatic hydrocarbon (PAH) in sediment of the grand canal of China, Toxicol. Environ. Chem., 1996, 54, 1-4, 69-73, https://doi.org/10.1080/02772249609358297 . [all data]

Shaogang and Xiaobai, 1994
Shaogang, C.; Xiaobai, X., System for calculating the linear temperature-programmed retention indices of polycylic aromatic compounds, J. Hi. Res. Chromatogr., 1994, 17, 5, 339-342, https://doi.org/10.1002/jhrc.1240170511 . [all data]

Guillén, Blanco, et al., 1989
Guillén, M.D.; Blanco, J.; Bermejo, J.; Blanco, C.G., Temperature programmed retention indices of some PAHs on Capillary columns coated with OV-1701 and SE-54, J. Hi. Res. Chromatogr., 1989, 12, 8, 552-554, https://doi.org/10.1002/jhrc.1240120816 . [all data]

Hasegawa, Muragishi, et al., 1988
Hasegawa, K.; Muragishi, T.; Usami, S., Component analysis of coal-derivated heavy oil. Analysis of carcinogenic components in neutral nonpolar fractions, Nippon Kagaku Kaishi, 1988, 3, 3, 311-320, https://doi.org/10.1246/nikkashi.1988.311 . [all data]

Wise, Benner, et al., 1988
Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 1988, 60, 9, 887-894, https://doi.org/10.1021/ac00160a012 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Vassilaros, Kong, et al., 1982
Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 1982, 252, 1-20, https://doi.org/10.1016/S0021-9673(01)88394-1 . [all data]

Wang, Li, et al., 2007
Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 2007, 1139, 1, 14-26, https://doi.org/10.1016/j.chroma.2006.10.085 . [all data]

Wang, Li, et al., 2007, 2
Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85. [all data]

Ré-Poppi and Santiago-Silva, 2005
Ré-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 2005, 39, 16, 2839-2850, https://doi.org/10.1016/j.atmosenv.2004.10.006 . [all data]

Sremac, Skrbic, et al., 2005
Sremac, S.; Skrbic, B.; Onjia, A., Artificial neural network prediction of quantitative structure-retention relationships of polycyclic aromatic hydrocarbons in gas chromatography, J. Serb. Chem. Soc., 2005, 70, 11, 1291-1300, https://doi.org/10.2298/JSC0511291S . [all data]

Lundstedt, Haglund, et al., 2003
Lundstedt, S.; Haglund, P.; Öberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 2003, 22, 7, 1413-1420, https://doi.org/10.1002/etc.5620220701 . [all data]

Ré-Poppi and Santiago-Silva, 2002
Ré-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 2002, 55, 7/8, 475-481, https://doi.org/10.1007/BF02492280 . [all data]

Guillen, Iglesias, et al., 1992
Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 1992, 591, 1-2, 287-295, https://doi.org/10.1016/0021-9673(92)80246-Q . [all data]

Takada, Onda, et al., 1990
Takada, H.; Onda, T.; Ogura, N., Determination of polycyclic aromatic hydrocarbons in urban street dusts and their source materials by capillary gas chromatography, Environ. Sci. Technol., 1990, 24, 8, 1179-1186, https://doi.org/10.1021/es00078a005 . [all data]

Naikwadi, Charbonneau, et al., 1987
Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 1987, 398, 227-237, https://doi.org/10.1016/S0021-9673(01)96508-2 . [all data]

Tucminen, Wickstrom, et al., 1986
Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 469-471, https://doi.org/10.1002/jhrc.1240090813 . [all data]


Notes

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, NIST Free Links, References