1,1'-Biphenyl, 4-chloro-
- Formula: C12H9Cl
- Molecular weight: 188.653
- IUPAC Standard InChI: InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
- IUPAC Standard InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N
- CAS Registry Number: 2051-62-9
- 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: Biphenyl, 4-chloro-; p-Chlorobiphenyl; 4-Chloro-1,1'-biphenyl; 4-Chlorobiphenyl; 4-Chlorodiphenyl; p-Chlorodiphenyl; 1-Chloro-4-phenylbenzene; PCB 3
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Condensed 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°solid | -6040.06 | kJ/mol | Ccb | Brull, 1935 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 256.9 | J/mol*K | N/A | Geidarov, Dzhafarov, et al., 1975 | DH |
| S°solid,1 bar | 256.90 | J/mol*K | N/A | Geidarov, Karasharli, et al., 1977 | DH |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 243.76 | 298.15 | Geidarov, Karasharli, et al., 1977 | Based on previously published work of authors, not available in detail, on Cp 12 to 370 K.; DH |
| 243.8 | 298.15 | Geidarov, Dzhafarov, et al., 1975 | T = 12 to 370 K.; DH |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- SOLUTION (10% IN CCl4 FOR 3800-1340 AND 10% IN CS2 FOR 1340-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Condensed 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 |
|---|---|---|---|---|---|
| Packed | OV-101 | 200. | 1586. | Albro, Haseman, et al., 1977 | Chromosorb W HP (80-100 mesh); Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 1542. | Kozloski, 1985 | He, 5. K/min; Column length: 10. m; Column diameter: 0.21 mm; Tstart: 60. C; Tend: 210. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1564. | Zenkevich, Moeder, et al., 2004 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 3. min, 3. K/min, 280. C @ 20. min |
| Capillary | SPB-1 | 1548. | Nakano, Tsuji, et al., 1987 | 30. m/0.25 mm/0.25 μm, 4. K/min; Tstart: 130. C; Tend: 280. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxanes | 1549. | Zenkevich and Chupalov, 1996 | Program: not specified |
| Capillary | Apolane | 1564. | Bush, Murphy, et al., 1985 | He; Column length: 50. m; Column diameter: 0.25 mm; Program: 70 0C (2 min) 10 0C/min (6 min) 2 0C/min -> 250 0C |
References
Go To: Top, Condensed 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.
Brull, 1935
Brull, L.,
Sui calori di combustione di alcuni derivati del bifenil,
Gazz. Chim. Ital., 1935, 65, 19-28. [all data]
Geidarov, Dzhafarov, et al., 1975
Geidarov, Kh.I.; Dzhafarov, O.I.; Karasharli, K.A.; Kostryukov, V.N.,
True heat capacity of p-chlorobiphenyl at 12 to 370 K,
Zhur. Fiz. Khim., 1975, 49, 493-494. [all data]
Geidarov, Karasharli, et al., 1977
Geidarov, Kh.I.; Karasharli, K.A.; Dzhafarov, O.I.,
Analysis of the results of the thermodynamic investigation of diphenyl derivatives,
Azerb. Khim. Zhur., 1977, (5), 112-115. [all data]
Albro, Haseman, et al., 1977
Albro, P.W.; Haseman, J.K.; Clemmer, T.A.; Corbett, B.J.,
Identification of the Individual Polychlorinated Biphenyls in a Mixture by Gas-Liquid Chromatography,
J. Chromatogr., 1977, 136, 1, 147-153, https://doi.org/10.1016/S0021-9673(00)83003-4
. [all data]
Kozloski, 1985
Kozloski, R.P.,
Polychlorinated biphenyl retention time standards obtained by chemical dechlorination of polychlorinated biphenyl isomers,
J. Chromatogr., 1985, 318, 211-219, https://doi.org/10.1016/S0021-9673(01)90682-X
. [all data]
Zenkevich, Moeder, et al., 2004
Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S.,
Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase,
J. Chromatogr. A, 2004, 1025, 2, 227-236, https://doi.org/10.1016/j.chroma.2003.10.106
. [all data]
Nakano, Tsuji, et al., 1987
Nakano, T.; Tsuji, M.; Okuno, T.,
Analytical methods for PCB using GC/ECD and GC/MS with capillary column,
Report of the Environmental Science Institute of Hyoho Prefecture, 1987, 19, 57-62. [all data]
Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A.,
New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments,
Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]
Bush, Murphy, et al., 1985
Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E.,
Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis,
J. Chromatogr. Sci., 1985, 23, 11, 509-515, https://doi.org/10.1093/chromsci/23.11.509
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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