Dibenzothiophene
- Formula: C12H8S
- Molecular weight: 184.257
- IUPAC Standard InChI: InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
- IUPAC Standard InChIKey: IYYZUPMFVPLQIF-UHFFFAOYSA-N
- CAS Registry Number: 132-65-0
- 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: [1,1'-Biphenyl]-2,2'-diyl sulfide; Dibenzo[b,d]thiophene; Diphenylene sulfide; 2,2'-Biphenylylene sulfide; 9-Thiafluorene; α-Thiafluorene
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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 51.0 ± 0.2 | kcal/mol | Cm | Chirico, Knipmeyer, et al., 1991 | ALS |
| ΔfH°gas | 45.2 ± 1.1 | kcal/mol | Ccr | Sabbah and Antipine, 1987 | see Sabbah, 1979; ALS |
| ΔfH°gas | 49.09 | kcal/mol | N/A | Good, 1972 | Value computed using ΔfHsolid° value of 120.3±1.5 kj/mol from Good, 1972 and ΔsubH° value of 85.1 kj/mol from Sabbah and Antipine, 1987.; DRB |
IR Spectrum
Go To: Top, Gas phase 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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Download spectrum in JCAMP-DX format.
| 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 | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-1 | 160. | 1717. | Zhang, Chen, et al., 1997 | 25. m/0.2 mm/0.33 μm, N2 |
| Capillary | OV-101 | 180. | 1739.8 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm; Large deviations from similar measurements; Measurement made at atypical conditions |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1 | 1741.9 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1728. | 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 | 1733. | 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 | 1742. | Oda, Ichikawa, et al., 1996 | Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C |
| Capillary | Methyl Silicone | 1724. | 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 | Ultra-1 | 1722. | 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 | PB-1 | 1719. | Andersson and Weis, 1994 | 50. m/0.32 mm/0.2 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
| Capillary | DB-5 | 1719. | Andersson and Weis, 1994 | 30. m/0.32 mm/0.25 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1764. | Soderstrom, White, et al., 2001 | Program: not specified |
| Capillary | DB-5 | 1774. | Soderstrom, White, et al., 2001 | Program: not specified |
| Capillary | DB-5 | 1774. | Soderstrom, White, et al., 2001 | Program: not specified |
| Capillary | DB-5 | 1776. | Soderstrom, White, et al., 2001 | Program: not specified |
| Capillary | DB-5 | 1780. | Soderstrom, White, et al., 2001 | Program: not specified |
| Capillary | Methyl Silicone | 1728. | 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 | 1721. | Zenkevich, 1994 | Program: not specified |
| Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 1766. | Geldon, 1989 | Program: not specified |
| Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 1768. | Geldon, 1989 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Rxi-5 MS | 295.47 | Zeigler, Schantz, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 5. K/min, 340. C @ 0. min |
| Capillary | DB-5MS | 295.99 | Sun, Zhou, et al., 2008 | 30. m/0.25 mm/0.25 μm, 50. C @ 2. min, 6. K/min, 300. C @ 16. min |
| Capillary | HP-5 | 296.06 | 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 | 295.59 | Marynowski, Pieta, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 35. C; Tend: 300. C |
| Capillary | HP-5 | 295.59 | Marynowski, Pieta, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 35. C; Tend: 300. C |
| Capillary | HP-5MS | 295.73 | Zhou, Wang, et al., 2004 | 30. m/0.25 mm/0.25 μm, 65. C @ 5. min, 3. K/min, 290. C @ 20. min |
| Capillary | DB-5MS | 295.85 | 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-5 | 295.6 | 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 | 295.6 | 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 | 296.01 | Williams and Bottrill, 1995 | He, 60. C @ 2. min, 5. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tend: 270. C |
| Capillary | PB-1 | 295.77 | Andersson and Weis, 1994 | 50. m/0.32 mm/0.2 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
| Capillary | DB-5 | 295.78 | Andersson and Weis, 1994 | 30. m/0.32 mm/0.25 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
| Capillary | DB-5 | 295.96 | Wang, Fingas, et al., 1994 | 30. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 6. K/min; Tend: 300. C |
| Capillary | SPB-5 | 296.3 | Knobloch and Engewald, 1993 | 40. C @ 2. min, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C |
| Capillary | CP Sil 8 CB | 295.9 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 300. C |
| Capillary | OV-101 | 295.95 | Blanco, Blanco, et al., 1989 | H2, 4. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 50. C; Tend: 300. C |
| Capillary | DB-5 | 295.4 | Palmentier, Britten, et al., 1989 | 80. C @ 1. min, 3.5 K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm |
| Capillary | DB-5 | 295.59 | 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 | OV-73 | 295.9 | Arpino, Ignatiadis, et al., 1987 | 68. m/0.28 mm/0.15 μm, 1.5 K/min |
| Capillary | DB-5 | 296.03 | 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 | 294.74 | Tong, Centen, et al., 1985 | He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 90. C; Tend: 325. C |
| Capillary | DB-5 | 295.312 | 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 | 296.00 | Kong, Lee, et al., 1982 | H2, 8. K/min; Column length: 19.6 m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 280. C |
| Capillary | SE-52 | 295.39 | 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 | 296.01 | 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 | 295.81 | 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 | 296. | Fuentes, Font, et al., 2007 | Column length: 60. m; Program: not specified |
| Capillary | HP-5MS | 295.95 | 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 | 295.59 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5MS | 295.95 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5MS | 295.70 | Zhou, Wang, et al., 2004 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | DB-5 | 295.7 | Lundstedt, Haglund, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | SPB-5 | 294.65 | Thuss, Popp, et al., 2000 | 60. m/0.32 mm/0.10 μm, He; Program: A: 105 0C (2 min) 2.5 0C -> 230 0C 50 0C/min -> 305 0C (15 min) B: 95 0C (2 min) 3.8 0C/min -> 310 0C (5 min) |
| Capillary | DB-5 | 293.59 | Mössner, de Alda, et al., 1999 | 60. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 45 C/min => 150C (2 min) => 2 C/min => 300 C (25 min) |
| Capillary | HP-5 | 295.7 | Becker, Nilsson, et al., 1998 | 50. m/0.32 mm/0.5 μm, He; Program: 35C => 25C/min => 160C => 3C/min => 300C(50min) |
| Capillary | DB-5 | 295.28 | 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 | 295.24 | Guillen, Iglesias, et al., 1992 | Program: not specified |
| Capillary | DB-5 | 295.2 | 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 | CP Sil 8 CB | 295.8 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | CP Sil 8 CB | 295.9 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | SE-54 | 295.9 | 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 | 294.9 | Takada, Onda, et al., 1990 | He; Program: 70C(2min) => 30C/min => 150C => 5C/min => 200C => 4C/min => 310C |
| Capillary | OV-101 | 295.9 | Tucminen, Wickstrom, et al., 1986 | Program: not specified |
| Capillary | DB-5 | 295.81 | Tong, Centen, et al., 1985 | He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Lee's RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 295.17 | Andersson and Weis, 1994 | 30. m/0.2 mm/0.15 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
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., 1991
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Steele, W.V.,
The thermodynamic properties of dibenzothiophene,
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Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions,
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Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels,
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Mass spectra and retention indices for polycyclic aromatic sulfur heterocycles and some alkylated analogs,
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Notes
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