Pyrene
- Formula: C16H10
- Molecular weight: 202.2506
- IUPAC Standard InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
- CAS Registry Number: 129-00-0
- 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: β-Pyrene; Benzo[def]phenanthrene; Pyren; Coal tar pitch volatiles:pyrene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 53.90 ± 0.60 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There 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 |
ΔfH°gas | 53.94 ± 0.31 | kcal/mol | Ccr | Smith, Stewart, et al., 1980 | ALS |
ΔfH°gas | 51.36 | kcal/mol | N/A | Westrum and Wong, 1967 | Value computed using ΔfHsolid° value of 114.7±0.4 kj/mol from Westrum and Wong, 1967 and ΔsubH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB |
ΔfH°gas | 51.36 | kcal/mol | N/A | Richardson and Parks, 1939 | Value computed using ΔfHsolid° value of 114.7±3.6 kj/mol from Richardson and Parks, 1939 and ΔsubH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.632 | 50. | Dorofeeva O.V., 1988 | These functions are also reproduced in the reference book [ Frenkel M., 1994]. Recommended entropy and heat capacity values are in close agreement with other statistically calculated values [ Smith N.K., 1980] at T=400-500 K. The disagreement increases up to 2 J/mol*K for T=200 and 600 K.; GT |
15.01 | 100. | ||
22.47 | 150. | ||
31.047 | 200. | ||
44.304 | 273.15 | ||
48.80 ± 0.24 | 298.15 | ||
49.135 | 300. | ||
65.856 | 400. | ||
79.730 | 500. | ||
90.791 | 600. | ||
99.603 | 700. | ||
106.71 | 800. | ||
112.54 | 900. | ||
117.37 | 1000. | ||
121.41 | 1100. | ||
124.82 | 1200. | ||
127.72 | 1300. | ||
130.19 | 1400. | ||
132.32 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | 29.92 ± 0.55 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There 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 |
ΔfH°solid | 29.99 ± 0.30 | kcal/mol | Ccr | Smith, Stewart, et al., 1980 | ALS |
ΔfH°solid | 27.41 ± 0.09 | kcal/mol | Ccr | Westrum and Wong, 1967 | ALS |
ΔfH°solid | 27.42 ± 0.85 | kcal/mol | Ccb | Richardson and Parks, 1939 | Reanalyzed by Cox and Pilcher, 1970, Original value = 26.90 kcal/mol; see Richardson, 1939; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1876.4 ± 0.24 | kcal/mol | Ccr | Smith, Stewart, et al., 1980 | Corresponding ΔfHºsolid = 29.97 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -1873.83 ± 0.09 | kcal/mol | Ccr | Westrum and Wong, 1967 | Corresponding ΔfHºsolid = 27.44 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -1873.81 ± 0.84 | kcal/mol | Ccb | Richardson and Parks, 1939 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1872.97 kcal/mol; see Richardson, 1939; Corresponding ΔfHºsolid = 27.42 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 53.750 | cal/mol*K | N/A | Wong and Westrum, 1971 | DH |
S°solid,1 bar | 51.41 | cal/mol*K | N/A | Jacobs and Parks, 1934 | Extrapolation below 90 K, 59.79 J/mol*K. Hump in Cp curve around 116 K, probably 2nd order transition. H = 100 J/mol.; DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
54.818 | 298.15 | Smith, Stewart, et al., 1980 | DH |
54.900 | 298.15 | Wong and Westrum, 1971 | T = 5 to 484 K.; DH |
54.410 | 291.1 | Jacobs and Parks, 1934 | T = 94 to 292 K. Value is unsmoothed experimental datum.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 424. ± 3. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 423.81 | K | N/A | Wong and Westrum, 1971, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 22.1 ± 0.26 | kcal/mol | CGC | Hanshaw, Nutt, et al., 2008 | AC |
ΔvapH° | 20.8 ± 0.31 | kcal/mol | GC | Teodorescu, Barhala, et al., 2006 | Based on data from 423. to 493. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 24.98 | kcal/mol | ME | Siddiqi, Siddiqui, et al., 2009 | Based on data from 341. to 418. K.; AC |
ΔsubH° | 23.97 ± 0.24 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔsubH° | 23.5 ± 0.24 | kcal/mol | DSC | Rojas and Orozco, 2003 | AC |
ΔsubH° | 23.95 ± 0.1 | kcal/mol | V | Smith, Stewart, et al., 1980 | ALS |
ΔsubH° | 23.95 | kcal/mol | N/A | Smith, Stewart, et al., 1980 | DRB |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
18.8 | 398. | GC | Hinckley, Bidleman, et al., 1990 | Based on data from 343. to 453. K.; AC |
18. | 428. | N/A | Sasse, Jose, et al., 1988 | Based on data from 413. to 467. K.; AC |
17. | 528. | A | Stephenson and Malanowski, 1987 | Based on data from 513. to 668. K. See also Tsypikina and Ya, 1955.; AC |
18.3 | 440. | N/A | Smith, Stewart, et al., 1980 | Based on data from 398. to 458. K.; AC |
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 |
---|---|---|---|---|---|
473.6 to 667.9 | 2.68142 | 1086.824 | -262.849 | Tsypkina, 1955 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
24.69 ± 0.50 | 380. | ME | Siddiqi, Siddiqui, et al., 2009 | Based on data from 341. to 418. K.; AC |
24.6 ± 1.6 | 353. | ME | Oja and Suuberg, 1998 | Based on data from 308. to 398. K.; AC |
23.4 | 383. | GS | Nass, Lenoir, et al., 1995 | Based on data from 313. to 453. K.; AC |
23.97 ± 0.07 | 353. | PG | Sasse, Jose, et al., 1988 | Based on data from 369. to 383. K.; AC |
21.8 ± 0.1 | 303. | GS | Sonnefeld, Zoller, et al., 1983 | Based on data from 283. to 323. K.; AC |
23.95 ± 0.1 | 410. | IP | Smith, Stewart, et al., 1980 | Based on data from 398. to 423. K.; AC |
24.09 ± 0.36 | 348. to 419. | ME | Malaspina, Bardi, et al., 1974 | AC |
24.02 | 330. | ME | Hoyer and Peperle, 1958 | Based on data from 298. to 363. K.; AC |
22.500 | 344.75 | V | Bradley and Cleasby, 1953 | ALS |
23.92 ± 0.41 | 351. | ME | Inokuchi, Shiba, et al., 1952 | Based on data from 345. to 358. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
3.99 | 422.4 | DSC | Rojas and Orozco, 2003 | Based on data from 403. to 433. K.; AC |
4.149 | 423.8 | N/A | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
0.571 | 120.8 | Domalski and Hearing, 1996 | CAL |
9.792 | 423.8 |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.0691 | 120.8 | crystaline, II | crystaline, I | Wong and Westrum, 1971 | DH |
4.1501 | 423.81 | crystaline, I | liquid | Wong and Westrum, 1971 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.550 | 120.8 | crystaline, II | crystaline, I | Wong and Westrum, 1971 | DH |
9.792 | 423.81 | crystaline, I | liquid | Wong and Westrum, 1971 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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: 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
By formula: C16H10+ + C16H10 = (C16H10+ • C16H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.2 | 390. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
By formula: C16H11+ + C16H10 = (C16H11+ • C16H10)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29. | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1980 | gas phase |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
84. | L | N/A | |
92. | M | N/A |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | SPB-5 | 180. | 2103. | Corbella, Rodríguez, et al., 1995 | 15. m/0.32 mm/0.25 μm, He |
Capillary | CP Sil 5 CB | 240. | 2119. | Hanai and Hong, 1989 | 30. m/0.25 mm/0.25 μm |
Packed | SE-30 | 200. | 2101. | Shlyakhov, Anvaer, et al., 1975 |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | CP-Wax | 240. | 3183. | Hanai and Hong, 1989 | 25. m/0.25 mm/0.22 μm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 2113.4 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2113.4 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
Capillary | DB-5 | 2082.6 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2113.4 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2132.5 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | OV-1 | 2080.4 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Capillary | OV-1 | 2126.4 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Capillary | OV-1 | 2095.8 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 2082.6 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2113.4 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2132.5 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2113.4 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 2113.4 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
Capillary | SP-2100 | 2049.68 | Podmaniczky, Szepesy, et al., 1986 | H2, 4. K/min; Tstart: 170. C |
Capillary | SP-2100 | 2060.85 | Podmaniczky, Szepesy, et al., 1986 | H2, 6. K/min; Tstart: 170. C |
Capillary | SP-2100 | 2069.40 | Podmaniczky, Szepesy, et al., 1986 | H2, 2. K/min; Tstart: 170. C |
Capillary | SP-2100 | 2069.26 | Podmaniczky, Szepesy, et al., 1986 | H2, 4. K/min; Tstart: 170. C |
Capillary | SP-2100 | 2091.45 | Podmaniczky, Szepesy, et al., 1986 | H2, 6. K/min; Tstart: 170. C |
Capillary | CP Sil 5 CB | 2073.47 | Podmaniczky, Szepesy, et al., 1986 | H2, 4. K/min; Tstart: 170. C |
Capillary | SE-52 | 2057. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 33.3 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2041. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2054. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2055. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2055. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2055. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2055. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2070. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2070. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2070. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2070. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2078. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2079. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2080. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2086. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2086. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2093. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 2063.99 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | SE-52 | 2048.56 | Lee, Vassilaros, et al., 1979 | 12. m/0.28 mm/0.17 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | SE-52 | 2070. | Carugno and Rossi, 1967 | N2, 1.8 K/min; Column length: 65. m; Column diameter: 0.3 mm; Tstart: 100. C; Tend: 300. C |
Capillary | SE-52 | 2040. | Cantuti, Cartoni, et al., 1965 | N2, 2.5 K/min; Column length: 50. m; Tstart: 100. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 2069.7 | Dimitriou-Christidis, Harris, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: 60C => 7C/min => 225C => 15C/min => 300C(11.43min) |
Capillary | HP-5 | 2120.64 | Dimitriou-Christidis, Harris, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: 60C => 7C/min => 225C => 15C/min => 300C(11.43min) |
Capillary | DB-5 | 2136. | Havenga and Rohwer, 1999 | 30. m/0.25 mm/0.25 μm, He; Program: 60 0C 7 0C/min -> 130 0C 5 0C/min -> 200 0C 6 0C/min -> 260 0C 20 0C/min -> 320 0C (4 min) |
Capillary | OV-101 | 2044. | Yasuhara, Shiraishi, et al., 1997 | 15. m/0.25 mm/0.25 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min) |
Capillary | 5 % Phenyl methyl siloxane | 2089. | Yasuhara, Shiraishi, et al., 1997 | 25. m/0.31 mm/0.52 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min) |
Capillary | Methyl Silicone | 2042. | Oda, Ichikawa, et al., 1996 | Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C |
Capillary | Methyl Silicone | 2061. | Oda, Ichikawa, et al., 1996 | Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 2103. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2104. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2109. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2109. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2112. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2114. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2134. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 2135. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | Ultra-1 | 2085. | Elizalde-González, Hutfliess, et al., 1996 | 50. m/0.2 mm/0.33 μm, H2, 3. K/min, 300. C @ 35. min; Tstart: 60. C |
Capillary | SE-54 | 2096. | Harland, Cumming, et al., 1986 | He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | DB-5 | 2103. | Quilliam, Lant, et al., 1985 | 30. m/0.32 mm/0.1 μm, He, 10. K/min; Tstart: 60. C; Tend: 290. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 2114. | Vichi, Pizzale, et al., 2005 | 30. m/0.25 mm/0.25 μm; Program: 40C(3min) => 4C/min => 75C => 8C/min => 250C |
Capillary | Methyl Silicone | 2077. | Oda, Yasuhara, et al., 1998 | 25. m/0.25 mm/0.25 μm, He; Program: 50 0C (2 min) 20 0C/min -> 160 0C 5 0C/min -> 210 0C 10 0C/min -> 300 0C |
Capillary | Methyl Silicone | 2046. | Zenkevich, 1996 | Program: not specified |
Capillary | OV-1 | 2061. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 3160. | Vichi, Pizzale, et al., 2005 | 30. m/0.25 mm/0.25 μm; Program: 40C(3min) => 4C/min => 75C => 8C/min => 250C |
Capillary | DB-Wax | 3135. | Peng, Yang, et al., 1991 | Program: not specified |
Lee's RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Methyl Silicone | 175. | 348.91 | Shlyakhov, 1984 | |
Packed | Methyl Silicone | 200. | 348.12 | Shlyakhov, 1984 | |
Packed | Methyl Silicone | 200. | 350.72 | Shlyakhov, 1984 | |
Packed | Methyl Silicone | 235. | 351.42 | Shlyakhov, 1984 | |
Packed | Methyl Silicone | 240. | 350.67 | Shlyakhov, 1984 | |
Packed | Methyl Silicone | 260. | 351.74 | Shlyakhov, 1984 | |
Packed | Methyl Silicone | 300. | 353.42 | Shlyakhov, 1984 |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PE-5 | 351.6 | Jamoussi, Kanzari, et al., 2007 | 20. m/0.18 mm/0.18 μm, 50. C @ 1.5 min, 8. K/min; Tend: 345. C |
Capillary | HP-5 | 340.0 | Wang, Hou, et al., 2007 | 30. m/0.30 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 200. C @ 15. min |
Capillary | HP-5 | 340. | Shao, Wang, et al., 2006 | 30. m/0.3 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 200. C @ 15. min |
Capillary | 5 % Phenyl methyl siloxane | 351.22 | Skrbic and Onjia, 2006 | 2. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | 5 % Phenyl methyl siloxane | 352.80 | Skrbic and Onjia, 2006 | 80. C @ 2. min, 8. K/min, 300. C @ 10. min |
Capillary | HP-5 | 352.67 | Pedersen, Durant, et al., 2005 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 1.5 min, 6. K/min, 310. C @ 10. min |
Capillary | HP-5 | 351.91 | Marynowski, Pieta, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5MS | 352.54 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C |
Capillary | DB-5MS | 352.72 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C |
Capillary | PTE-5 | 352.85 | Wang, Jia, et al., 2000 | 30. m/0.25 mm/0.25 μm, 60. C @ 1.5 min, 8. K/min, 300. C @ 12.5 min |
Capillary | HP-5 | 352.13 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.18 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.27 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.29 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.36 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.41 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.65 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.65 | Miao and Wu, 1999 | 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 352.33 | Piao, Chu, et al., 1999 | 30. m/0.25 mm/0.25 μm, 50. C @ 2. min, 4. K/min, 280. C @ 20. min |
Capillary | HP-5 | 352.37 | Piao, Chu, et al., 1999 | 30. m/0.25 mm/0.25 μm, 50. C @ 2. min, 4. K/min, 280. C @ 20. min |
Capillary | DB-5 | 346.6 | Durlak, Biswas, et al., 1998 | 30. m/0.25 mm/0.25 μm, 15. K/min; Tstart: 50. C; Tend: 300. C |
Capillary | DB-5 | 346.6 | Durlak, Biswas, et al., 1998 | 30. m/0.25 mm/0.25 μm, 15. K/min; Tstart: 50. C; Tend: 300. C |
Capillary | SE-52 | 351.86 | Wang, Peng, et al., 1997 | 4. K/min; Column length: 30. m; Column diameter: 0.30 mm; Tstart: 40. C; Tend: 250. C |
Capillary | SE-54 | 351.88 | Chen, 1996 | 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C |
Capillary | DB-5 | 351.51 | Williams and Horne, 1995 | He, 60. C @ 2. min, 5. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tend: 270. C |
Capillary | SE-52 | 353.40 | Shaogang and Xiaobai, 1994 | 40. C @ 2. min, 4. K/min, 300. C @ 20. min; Column length: 30. m; Column diameter: 0.25 mm |
Capillary | DB-5 | 351.4 | Donnelly, Abdel-Hamid, et al., 1993 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min |
Capillary | SPB-5 | 352.9 | Knobloch and Engewald, 1993 | 40. C @ 2. min, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C |
Capillary | SE-54 | 352.52 | Guillén, Blanco, et al., 1989 | 20. m/0.22 mm/0.20 μm, He, 4. K/min; Tstart: 50. C; Tend: 300. C |
Capillary | SE-52 | 351.63 | Hasegawa, Muragishi, et al., 1988 | 3. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 130. C; Tend: 260. C |
Capillary | DB-5 | 351.87 | Sye, Lin, et al., 1988 | 30. m/0.32 mm/0.25 μm, 80. C @ 1. min, 3. K/min; Tend: 290. C |
Capillary | DB-5 | 351.91 | Wise, Benner, et al., 1988 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min |
Capillary | SE-52 | 351.22 | Boenke and Ballschmiter, 1987 | Hydrogen, 3. K/min; Column length: 12. m; Tstart: 120. C; Tend: 285. C |
Capillary | DB-5 | 352.77 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Capillary | DB-5 | 361.6 | Quilliam, Lant, et al., 1985 | 30. m/0.32 mm/0.1 μm, He, 10. K/min; Tstart: 60. C; Tend: 290. C |
Capillary | DB-5 | 365.4 | Quilliam, Lant, et al., 1985 | 30. m/0.32 mm/0.1 μm, He, 10. K/min; Tstart: 60. C; Tend: 290. C |
Capillary | DB-5 | 352.09 | Tong, Centen, et al., 1985 | He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 90. C; Tend: 325. C |
Packed | Methyl Silicone | 347.41 | Shlyakhov, 1984 | 2. K/min; Tstart: 100. C; Tend: 275. C |
Capillary | DB-5 | 352.163 | Tong, Shore, et al., 1984 | He, 80. C @ 1. min, 3. K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm |
Capillary | SE-52 | 351.51 | Vassilaros, Kong, et al., 1982 | 20. m/0.30 mm/0.25 μm, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C |
Capillary | SE-52 | 351.22 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Lee's RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 351. | Fuentes, Font, et al., 2007 | Column length: 60. m; Program: not specified |
Capillary | HP-5MS | 352.41 | Wang, Li, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min) |
Capillary | HP-5MS | 351.91 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | HP-5MS | 352.41 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | 5 % Phenyl methyl siloxane | 348.10 | Skrbic and Onjia, 2006 | Program: 70 0C (2 min) 30 0C/min -> 150 0C 5 0C/min -> 200 0C 4 0C/min -> 310 0C (5 min) |
Capillary | DB-5MS | 346.3 | Aracil, Font, et al., 2005 | Column length: 60. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | HP-5MS | 400.00 | Cheng, Liu, et al., 2005 | 30. m/0.30 mm/0.25 μm, He; Program: 50 0C (2 min) 8 0C/min -> 120 0C (3 min) 10 0C/min -> 230 0C |
Capillary | LM-5 | 348.28 | Ré-Poppi and Santiago-Silva, 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min) |
Capillary | LM-5 | 348.46 | Ré-Poppi and Santiago-Silva, 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min) |
Capillary | Ultra-1 | 346.0 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
Capillary | Ultra-1 | 348.1 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
Capillary | Ultra-1 | 350.3 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
Capillary | Ultra-1 | 351.2 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
Capillary | DB-5 | 352.8 | Lundstedt, Haglund, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | LM-5 | 348.43 | Ré-Poppi and Santiago-Silva, 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min) |
Capillary | LM-5 | 348.46 | Ré-Poppi and Santiago-Silva, 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min) |
Capillary | HP-5 | 350.71 | Reckendorf, 1997 | 25. m/0.2 mm/0.11 μm, He; Program: 106C(0.2min) => 40C/min => 120C => 3C/min => 310C(10min) |
Capillary | SE-52 | 351.22 | Wang, Peng, et al., 1997 | Column length: 30. m; Column diameter: 0.30 mm; Program: not specified |
Capillary | DB-5 | 350.52 | Zamperlini, Silva, et al., 1997 | 30. m/0.25 mm/0.25 μm, He; Program: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min) |
Capillary | DB-5 | 350.79 | Zamperlini, Silva, et al., 1997 | 30. m/0.25 mm/0.25 μm, He; Program: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min) |
Capillary | SE-54 | 351.22 | Chen, 1996 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | SE-52 | 351.51 | Shaogang and Xiaobai, 1994 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | CP Sil 8 CB | 351.47 | Bemgard, Colmsjo, et al., 1992 | Column length: 25. m; Column diameter: 0.32 mm; Program: 140C (2min) => (rapidly) => 200C(2min) => 5C/min => 370C |
Capillary | XTI-5 | 351.88 | Bemgard, Colmsjo, et al., 1992 | Column length: 15. m; Column diameter: 0.28 mm; Program: 140C (2min) => (rapidly) => 200C(2min) => 5C/min => 370C |
Capillary | SE-54 | 350.83 | Guillen, Iglesias, et al., 1992 | Program: not specified |
Capillary | DB-5 | 353.2 | Paschke, Herbel, et al., 1992 | 30. m/0.25 mm/0.25 μm, He; Program: 60 0C (3 min) 10 0C/min -> 100 0C (3 min) 5 0C/min -> 300 0C |
Capillary | SE-54 | 352.3 | Peterman and Delfino, 1990 | 15. m/0.25 mm/0.25 μm, He; Program: 125 0C (15 min) 1 0C/min -> 131 0C 4 0C/min -> 247 0C 8 0C/min -> 280 0C (15 min) |
Capillary | DB-5 | 348.09 | Takada, Onda, et al., 1990 | He; Program: 70C(2min) => 30C/min => 150C => 5C/min => 200C => 4C/min => 310C |
Capillary | DB-5 | 351.22 | Naikwadi, Charbonneau, et al., 1987 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | DB-5 | 351.22 | Naikwadi, Charbonneau, et al., 1987 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | DB-5 | 351.98 | Naikwadi, Charbonneau, et al., 1987 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | DB-5 | 352.88 | Naikwadi, Charbonneau, et al., 1987 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-101 | 351.8 | Tucminen, Wickstrom, et al., 1986 | Program: not specified |
Capillary | DB-5 | 351.22 | Tong, Centen, et al., 1985 | He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | SE-52 | 347.32 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 347.87 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 348.49 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 349.15 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 350.66 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 351.22 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 352.30 | Shlyakhov, 1984 | Program: not specified |
Capillary | SE-52 | 353.34 | Shlyakhov, 1984 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, 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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) T Temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid 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 ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation 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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