Pyrene, 1,2,3,6,7,8-hexahydro-
- Formula: C16H16
- Molecular weight: 208.2982
- IUPAC Standard InChI: InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2
- IUPAC Standard InChIKey: MBAIEZXRGAOPKH-UHFFFAOYSA-N
- CAS Registry Number: 1732-13-4
- 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: 1,2,3,6,7,8-Hexahydropyrene
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Gas phase thermochemistry data
Go To: Top, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 9.73 ± 0.43 | kcal/mol | Ccb | Chirico, Knipmeyer, et al., 1993 |
IR Spectrum
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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| State | gas |
| Instrument | HP-GC/MS/IRD |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1 | 2019.0 | 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 | 2031.1 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 342.3 | 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 | 342.3 | Durlak, Biswas, et al., 1998 | 30. m/0.25 mm/0.25 μm, 15. K/min; Tstart: 50. C; Tend: 300. C |
| Capillary | SE-54 | 339.22 | 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 | 339.38 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chirico, Knipmeyer, et al., 1993
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Steele, W.V.,
The thermodynamic properties of 4,5,9,10-tetra-hydropyrene and of 1,2,3,6,7,8-hexahydropyrene,
J. Chem. Thermodyn., 1993, 25, 729-761. [all data]
Zhang, Shen, et al., 2000
Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H.,
Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry,
Chin. J. Chromatogr., 2000, 18, 3, 241-246. [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]
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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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