Benzene, 1,2,4,5-tetrachloro-
- Formula: C6H2Cl4
- Molecular weight: 215.892
- IUPAC Standard InChIKey: JHBKHLUZVFWLAG-UHFFFAOYSA-N
- CAS Registry Number: 95-94-3
- 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: s-Tetrachlorobenzene; 1,2,4,5-Tetrachlorobenzene; Rcra waste number U207
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 | -7.796 | kcal/mol | Ccr | Platonov and Simulin, 1983 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 516.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 412.2 | K | N/A | Miller, Ghodbane, et al., 1984 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tfus | 318. | K | N/A | White, Biggs, et al., 1940 | Uncertainty assigned by TRC = 1.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 412.59 | K | N/A | Sabbah and An, 1991 | Uncertainty assigned by TRC = 0.07 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 14.5 | kcal/mol | GC | Spieksma, Luijk, et al., 1994 | Based on data from 413. to 453. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 19.9 ± 0.07 | kcal/mol | C | Sabbah and An, 1991 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
12.4 | 434. | A | Stephenson and Malanowski, 1987 | Based on data from 419. to 518. K. See also Stull, 1947.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
419. to 518. | 7.13843 | 4652.845 | 133.655 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.9608 | 412.59 | N/A | Sabbah and An, 1991 | DH |
5.83 | 410.1 | DSC | Rai, Pandey, et al., 2002 | AC |
5.76 | 412.2 | N/A | Acree, 1991 | AC |
5.95 | 412.6 | DTA | Sabbah and An, 1991 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
14.4 | 412.59 | Sabbah and An, 1991 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.023 | 185.6 | crystaline, II | crystaline, I | Mondieig, Cuevas-Kiarte, et al., 1989 | DH |
6.2954 | 412.8 | crystaline, I | liquid | Mondieig, Cuevas-Kiarte, et al., 1989 | DH |
0.023 | 185.6 | crystaline, II | crystaline, I | Mondieig, Housty, et al., 1987 | α to β transition.; DH |
6.2954 | 412.9 | crystaline, I | liquid | Mondieig, Housty, et al., 1987 | DH |
0.0081 | 187.5 | crystaline, II | crystaline, I | Martin, 1982 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.043 | 187.5 | crystaline, II | crystaline, I | Martin, 1982 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: John E. Bartmess
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
C6HCl4- + =
By formula: C6HCl4- + H+ = C6H2Cl4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 363.3 ± 2.1 | kcal/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,3,5-tetrachlorobenzene. Anion assigned based on ab initio calculations. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 355.4 ± 2.0 | kcal/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,3,5-tetrachlorobenzene. Anion assigned based on ab initio calculations. |
C6HCl4- + =
By formula: C6HCl4- + H+ = C6H2Cl4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 361.8 ± 2.1 | kcal/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,4,5-tetrachlorobenzene. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 353.7 ± 2.0 | kcal/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,4,5-tetrachlorobenzene. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.0 | eV | N/A | N/A | L |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.44999 | ECD | Chen and Wentworth, 1981 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.9 | PE | Ruscic, Klasinc, et al., 1981 | LLK |
9.07 | PE | Kimura, Katsumata, et al., 1981 | LLK |
9.15 ± 0.03 | PE | Ruscic, Klasinc, et al., 1981 | Vertical value; LLK |
9.20 ± 0.05 | PE | Dougherty and McGlynn, 1977 | Vertical value; LLK |
9.06 | PE | Streets and Ceasar, 1973 | Vertical value; LLK |
De-protonation reactions
C6HCl4- + =
By formula: C6HCl4- + H+ = C6H2Cl4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 363.3 ± 2.1 | kcal/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,3,5-tetrachlorobenzene. Anion assigned based on ab initio calculations.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 355.4 ± 2.0 | kcal/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,3,5-tetrachlorobenzene. Anion assigned based on ab initio calculations.; B |
C6HCl4- + =
By formula: C6HCl4- + H+ = C6H2Cl4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 361.8 ± 2.1 | kcal/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,4,5-tetrachlorobenzene.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 353.7 ± 2.0 | kcal/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,4,5-tetrachlorobenzene.; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | Japan AIST/NIMC Database- Spectrum MS-NW-1386 |
NIST MS number | 228135 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 | SE-30 | 160. | 1347.0 | Santiuste, Harangi, et al., 2003 | |
Capillary | HP-5 | 120. | 1346.9 | Santiuste, Harangi, et al., 2003 | |
Capillary | HP-5 | 120. | 1342.6 | Santiuste J.M. and Takacs J.M., 2003 | 60. m/0.25 mm/0.25 μm, N2 |
Capillary | HP-5 | 140. | 1357.2 | Santiuste J.M. and Takacs J.M., 2003 | 60. m/0.25 mm/0.25 μm, N2 |
Capillary | SPB-1 | 140. | 1328. | Vezzani, Bertocchi, et al., 1998 | 30. m/0.32 mm/0.25 μm |
Capillary | DB-5 | 110. | 1332.55 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | DB-5 | 70. | 1301.13 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | DB-5 | 90. | 1316.28 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | SE-30 | 160. | 1326. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 160. | 1344. | Tarjan, Nyiredy, et al., 1989 | |
Capillary | SE-30 | 120. | 1326. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 140. | 1329. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 160. | 1344. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Packed | OV-101 | 100. | 1303. | West and Hall, 1975 | Gas Chrom Q; Column length: 2. m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | ZB-Wax | 120. | 1801.8 | Pérez-Parajón, Santiuste, et al., 2004 | 60. m/0.25 mm/0.25 μm |
Capillary | ZB-Wax | 140. | 1815.4 | Pérez-Parajón, Santiuste, et al., 2004 | 60. m/0.25 mm/0.25 μm |
Capillary | ZB-Wax | 160. | 1842.5 | Pérez-Parajón, Santiuste, et al., 2004 | 60. m/0.25 mm/0.25 μm |
Capillary | Carbowax 20M | 160. | 1764. | Evans and Haken, 1989 | Column length: 22. m; Column diameter: 0.3 mm |
Capillary | Carbowax 20M | 140. | 1764. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
Capillary | Carbowax 20M | 160. | 1793. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
Capillary | Carbowax 20M | 180. | 1830. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1305.76 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-5 | 1314.51 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-5 | 1322.49 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-1 | 1318. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 10. K/min |
Capillary | DB-1 | 1311. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 5. K/min |
Capillary | DB-1 | 1306. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min |
Capillary | DB-1 | 1306. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1303. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1806.94 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C |
Capillary | DB-Wax | 1808.90 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C |
Capillary | DB-Wax | 1808.23 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 50. C |
Capillary | DB-Wax | 1792.86 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 1321. | 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 | Ultra-1 | 1294. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 1326. | Yu and Zazhi, 2005 | Program: not specified |
Capillary | CP Sil 2 | 1348. | Fuhrer, Deissler, et al., 1997 | 55. m/0.25 mm/0.25 μm, N2; Program: 40C(3min) => 20C/min => 80C => 2C/min => 240C(45min) |
Capillary | PTE-5 | 1357. | Nakano, Fujimori, et al., 1992 | 25. m/0.20 mm/0.33 μm; Program: 50 0C (2 min) 30 0C/min -> 200 0C 8 0C/min -> 280 0C (10 min) |
Capillary | Ultra-2 | 1369. | Nakano, Fujimori, et al., 1992 | 25. m/0.20 mm/0.33 μm; Program: 50 0C (2 min) 30 0C/min -> 200 0C 8 0C/min -> 280 0C (10 min) |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP5-MS | 229. | Vrana, Paschke, et al., 2005 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min |
Capillary | DB-5MS | 227.13 | 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 | 227.19 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C |
Capillary | DB-5 | 228.3 | Viau, Studak, et al., 1984 | Helium, 4. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 90. C; Tend: 250. C |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Platonov and Simulin, 1983
Platonov, V.A.; Simulin, Yu.N.,
Standard enthalpies of formation of 1,2,3-trichlorobenzene, 1,2,4,5-tetrachlorobenzene, and hexachlorobenzene,
Russ. J. Phys. Chem. (Engl. Transl.), 1983, 57, 840-842. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Miller, Ghodbane, et al., 1984
Miller, M.M.; Ghodbane, S.; Wasik, S.P.; Tewari, Y.B.; Martire, D.E.,
Aqueous Solubilities, Octanol/Water Partition Coefficients, and Entropies of Melting of Chlorinated Benzenes and Biphenyls,
J. Chem. Eng. Data, 1984, 29, 184-190. [all data]
White, Biggs, et al., 1940
White, A.H.; Biggs, B.S.; Morgan, S.O.,
Dielectric Evidence for Molecular Rotation in the Crystals of Certain Benzene Derivatives,
J. Am. Chem. Soc., 1940, 62, 16-25. [all data]
Sabbah and An, 1991
Sabbah, R.; An, X.W.,
Etude thermodynamique des chlorobenzenes,
Thermochim. Acta, 1991, 179, 81-88. [all data]
Spieksma, Luijk, et al., 1994
Spieksma, Walter; Luijk, Ronald; Govers, Harrie A.J.,
Determination of the liquid vapour pressure of low-volatility compounds from the Kováts retention index,
Journal of Chromatography A, 1994, 672, 1-2, 141-148, https://doi.org/10.1016/0021-9673(94)80602-0
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Rai, Pandey, et al., 2002
Rai, U.S.; Pandey, Pinky; Rai, R.N.,
Physical chemistry of binary organic eutectic and monotectic alloys; 1,2,4,5-tetrachlorobenzene--α-naphthol and TCB--resorcinol systems,
Materials Letters, 2002, 53, 1-2, 83-90, https://doi.org/10.1016/S0167-577X(01)00458-X
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Mondieig, Cuevas-Kiarte, et al., 1989
Mondieig, D.; Cuevas-Kiarte, M.A.; Haget, Y.,
Polymorphisme du tetrachloro-1,2,4,5-benzene et du tetrabromo-1,2,4,5-benzene,
J. Therm. Anal., 1989, 35(7), 2491-2500. [all data]
Mondieig, Housty, et al., 1987
Mondieig, D.; Housty, J.R.; Haget, Y.,
The Guinier-Lenne method in DSC. Polymorphysm of tetrasubstituted derivatives of benzene and their mixtures,
Calorim. Anal. Therm., 1987, 18, 269-275. [all data]
Martin, 1982
Martin, C.A.,
Specific heat anomalies in some organic compounds, Therm. Anal., Proc. Int. Conf.,
7th, 1982, 2, 829-835. [all data]
Schlosser, Marzi, et al., 2001
Schlosser, M.; Marzi, E.; Cottet, F.; Buker, H.H.; Nibbering, N.M.M.,
The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data,
Chem. Eur. J., 2001, 7, 16, 3511-3516, https://doi.org/10.1002/1521-3765(20010817)7:16<3511::AID-CHEM3511>3.0.CO;2-U
. [all data]
Chen and Wentworth, 1981
Chen, E.C.M.; Wentworth, W.E.,
Correlation and Prediction of Electron Capture Response from Molecular Parameters,
J. Chromatogr., 1981, 217, 151, https://doi.org/10.1016/S0021-9673(00)88069-3
. [all data]
Ruscic, Klasinc, et al., 1981
Ruscic, B.; Klasinc, L.; Wolf, A.; Knop, J.V.,
Photoelectron spectra of and Ab initio calculations on chlorobenzenes. 2. Trichlorobenzenes, tetrachlorobenzenes, and pentachlorobenzene,
J. Phys. Chem., 1981, 85, 1490. [all data]
Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]
Dougherty and McGlynn, 1977
Dougherty, D.; McGlynn, S.P.,
Photoelectron spectroscopy of carbonyls. 1,4-Benzoquinones,
J. Am. Chem. Soc., 1977, 99, 3234. [all data]
Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P.,
Inductive mesomeric effects on the π orbitals of halobenzenes,
Mol. Phys., 1973, 26, 1037. [all data]
Santiuste, Harangi, et al., 2003
Santiuste, J.M.; Harangi, J.; Takács, J.M.,
Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes,
J. Chromatogr. A, 2003, 1002, 1-2, 155-168, https://doi.org/10.1016/S0021-9673(03)00736-2
. [all data]
Santiuste J.M. and Takacs J.M., 2003
Santiuste J.M.; Takacs J.M.,
Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indices,
Chromatographia, 2003, 58, 87-96. [all data]
Vezzani, Bertocchi, et al., 1998
Vezzani, S.; Bertocchi, A.; Moretti, P.; Castello, G.,
Prediction of the gas chromatographic retention values of chlorobenzenes on different station phases by using structure-retention correlations,
J. Chromatogr. A, 1998, 803, 1-2, 211-218, https://doi.org/10.1016/S0021-9673(97)01281-8
. [all data]
Gerbino, Garbarino, et al., 1996
Gerbino, T.C.; Garbarino, G.; Petit-Bon, P.,
Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data,
Ann. Chim. (Rome), 1996, 86, 63-75. [all data]
Evans and Haken, 1989
Evans, M.B.; Haken, J.K.,
Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds,
J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5
. [all data]
Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M.,
Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography,
J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8
. [all data]
Haken and Korhonene, 1983
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Retention increments of isomeric chlorobenzenes,
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Notes
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- Symbols used in this document:
EA Electron affinity IE (evaluated) Recommended ionization energy Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas 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 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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