Benzene, 1,2-dichloro-
- Formula: C6H4Cl2
- Molecular weight: 147.002
- IUPAC Standard InChIKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N
- CAS Registry Number: 95-50-1
- 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. - Isotopologues:
- Other names: Benzene, o-dichloro-; o-Dichlorobenzene; Cloroben; Dilantin DB; Dowtherm E; 1,2-Dichlorbenzene; 1,2-Dichlorobenzene; Chloroben; o-Dichlorobenzol; Dilatin db; ortho-Dichlorobenzene; o-Dichlorbenzene; o-Dichlorbenzol; Dichlorobenzene, o-; Dizene; DCB; NCI-C54944; ODB; ODCB; Special termite fluid; Termitkil; Chloroden; Dichlorobenzene, ortho; Orthodichlorobenzol; UN 1591; NSC 60644
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 33.0 | kJ/mol | Ccr | Platonov and Simulin, 1984 |
Gas phase ion energetics data
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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.06 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
ΔfH°(+) ion | 904.2 | kJ/mol | N/A | N/A | |
Quantity | Value | Units | Method | Reference | Comment |
ΔfH(+) ion,0K | 916.7 | kJ/mol | N/A | N/A |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.093668 | ECD | Steelhammer and Wentworth, 1969 | G3MP2B3 calculations indicate an EA of ca. -0.2 eV, unbound.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.06 ± 0.02 | PIPECO | Olesik, Baer, et al., 1986 | LBLHLM |
9.08 ± 0.03 | PE | Ruscic, Klasinc, et al., 1981 | LLK |
9.06 ± 0.02 | PE | Maier and Marthaler, 1978 | LLK |
9.08 ± 0.01 | EQ | Lias and Ausloos, 1978 | LLK |
9.07 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.06 | PI | Bralsford, Harris, et al., 1960 | RDSH |
9.24 | PE | Fujisawa, Oonishi, et al., 1991 | Vertical value; LL |
9.23 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
9.08 | PE | Streets and Ceasar, 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H4Cl+ | 12.35 | Cl | EST | Takhistov and Ponomarev, 1994 | LL |
C6H4Cl+ | 12.92 | Cl | EI | Takhistov and Ponomarev, 1994 | Unpublished result of N.S.Khlebnikova, V.M.Orlov, D.A.Ponomarev, and V.V.Takhistov; LL |
De-protonation reactions
C6H3Cl2- + =
By formula: C6H3Cl2- + H+ = C6H4Cl2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1578. ± 8.8 | kJ/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1543. ± 8.4 | kJ/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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 | DB-5 | 100. | 1046.17 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He |
Capillary | DB-5 | 100. | 1046.22 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He |
Capillary | DB-5 | 120. | 1056.93 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He |
Capillary | DB-5 | 120. | 1057.07 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 160. | 1050.0 | Santiuste, Harangi, et al., 2003 | |
Capillary | HP-5 | 120. | 1063.8 | Santiuste, Harangi, et al., 2003 | |
Capillary | HP-5 | 120. | 1063.8 | Santiuste J.M. and Takacs J.M., 2003 | 60. m/0.25 mm/0.25 μm, N2 |
Capillary | HP-5 | 140. | 1074. | Santiuste J.M. and Takacs J.M., 2003 | 60. m/0.25 mm/0.25 μm, N2 |
Capillary | SPB-1 | 140. | 1035. | Vezzani, Bertocchi, et al., 1998 | 30. m/0.32 mm/0.25 μm |
Capillary | DB-5 | 110. | 1052.48 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | DB-5 | 70. | 1031.00 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | DB-5 | 90. | 1040.29 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | SE-30 | 160. | 1005. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 160. | 1050. | Tarjan, Nyiredy, et al., 1989 | |
Packed | SE-30 | 150. | 1045. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Capillary | SE-30 | 120. | 1005. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 140. | 1038. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 160. | 1050. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Packed | OV-101 | 100. | 1021. | West and Hall, 1975 | Gas Chrom Q; Column length: 2. m |
Packed | Apiezon L | 130. | 1076. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CBP-1 | 1013. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | OV-101 | 1019. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | OV-101 | 1024. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | ZB-Wax | 120. | 1529.8 | Pérez-Parajón, Santiuste, et al., 2004 | 60. m/0.25 mm/0.25 μm |
Capillary | Carbowax 20M | 160. | 1445. | Evans and Haken, 1989 | Column length: 22. m; Column diameter: 0.3 mm |
Capillary | Carbowax 20M | 140. | 1447. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
Capillary | Carbowax 20M | 160. | 1514. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CBP-20 | 1486. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | Carbowax 20M | 1455. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | Carbowax 20M | 1459. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1045.72 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He, 60. C @ 2.8 min, 3. K/min; Tend: 180. C |
Capillary | DB-5 | 1046.00 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He, 60. C @ 2.8 min, 3. K/min; Tend: 180. C |
Capillary | DB-5 | 1049.02 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He, 60. C @ 2.8 min, 4. K/min; Tend: 180. C |
Capillary | DB-5 | 1049.74 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He, 60. C @ 2.8 min, 4. K/min; Tend: 180. C |
Capillary | DB-1 | 1002.8 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | DB-5 | 1022.4 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Capillary | SE-54 | 1030. | Li, Wang, et al., 1998 | H2, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tend: 250. C |
Capillary | OV-1 | 1012.2 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 1021.95 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-5 | 1025.52 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-5 | 1029.19 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-1 | 1030. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 10. K/min |
Capillary | DB-1 | 1025. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 5. K/min |
Capillary | DB-1 | 1016. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min |
Capillary | DB-1 | 1016. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min |
Capillary | Petrocol DH | 1009. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 1028. | Li, Wang, et al., 1998 | H2; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified |
Packed | SE-30 | 1031. | 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 | Supelcowax-10 | 1492. | Chung, Yung, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | Supelcowax-10 | 1492. | Chung, Yung, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | DB-Wax | 1519.77 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C |
Capillary | DB-Wax | 1511.85 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C |
Capillary | DB-Wax | 1488.07 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C |
Capillary | Supelcowax-10 | 1495. | Vejaphan, Hsieh, et al., 1988 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Capillary | Supelcowax-10 | 1497. | Vejaphan, Hsieh, et al., 1988 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-1 | 80. | 1015. | Shimadzu, 2003, 2 | 60. m/0.32 mm/1. μm, He |
Capillary | E-301 | 100. | 1033. | Bermejo, Moinelo, et al., 1980 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 1012. | Bermejo, Moinelo, et al., 1980 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Packed | DC-400 | 150. | 1010. | Anderson, 1968 | Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 1013. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | HP-5 | 1014.4 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Capillary | HP-5 | 1003. | 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 | BP-1 | 1027. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | OV-101 | 992. | Messadi and Ali-Mokhnache, 1993 | 2. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C |
Capillary | OV-101 | 995. | Messadi and Ali-Mokhnache, 1993 | 2. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C |
Capillary | Ultra-1 | 1013. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Capillary | SE-54 | 1030. | 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-1 | 986. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Capillary | DB-1 | 984. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Siloxane, 5 % Ph | 1007. | VOC BinBase, 2012 | Program: not specified |
Capillary | Methyl Silicone | 1005. | Yu and Zazhi, 2005 | Program: not specified |
Capillary | CP Sil 2 | 1006. | 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 | Polydimethyl siloxanes | 1031. | Zenkevich and Chupalov, 1996 | Program: not specified |
Capillary | DB-1 | 1007. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
Capillary | SPB-1 | 1008. | Vezzani, Moretti, et al., 1994 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | PTE-5 | 1067. | 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 | 1055. | 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 | OV-1 | 1007. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1007. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1009. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1030. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1031. | 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 | Superox 0.6; Carbowax 20M | 1452. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1452. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP5-MS | 168. | 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-5 | 167.4 | 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 |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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, 1984
Platonov, V.A.; Simulin, Yu.N.,
Experimental determination of the standard enthalpies of formation of polychlorobenzenes. II. Standard enthalpies of formation of dichlorobenzenes,
Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 1630-1632. [all data]
Steelhammer and Wentworth, 1969
Steelhammer, J.C.; Wentworth, W.E.,
Correlation of Electron Beam and Thermal Electron Attachment Studies for Some Chloro, Bromo, Iodo Aromatic Compounds,
J. Chem. Phys., 1969, 51, 5, 1802, https://doi.org/10.1063/1.1672262
. [all data]
Olesik, Baer, et al., 1986
Olesik, S.; Baer, T.; Morrow, J.C.,
Dissociation rates of energy-selected dichloro- and dibromobenzene ions,
J. Phys. Chem., 1986, 90, 3563. [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. 1. Chlorobenzene and dichlorobenzenes,
J. Phys. Chem., 1981, 85, 1486. [all data]
Maier and Marthaler, 1978
Maier, J.P.; Marthaler, O.,
Emission spectra of the radical cations of 1,3-dichlorobenzene, 1,4-dichlorobenzene and 1,3,5-trichlorobenzene in the gas phase,
Chem. Phys., 1978, 32, 419. [all data]
Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J.,
eIonization energies of organic compounds by equilibrium measurements,
J. Am. Chem. Soc., 1978, 100, 6027. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C.,
The effect of fluorine on the electronic spectra and ionization potentials of molecules,
Proc. Roy. Soc. (London), 1960, A258, 459. [all data]
Fujisawa, Oonishi, et al., 1991
Fujisawa, S.; Oonishi, I.; Masuda, S.; Ohno, K.; Harada, Y.,
Penning ionization electron spectroscopy of dichlorobenzenes,
J. Phys. Chem., 1991, 95, 4250. [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]
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]
Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A.,
Isodesmic reactions and thermochemistry of ions,
Org. Mass Spectrom., 1994, 29, 395. [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]
Harangi, 2003
Harangi, J.,
Short communication. Retention index calculation without n-alkanes -- the virtual carbon number,
J. Chromatogr. A, 2003, 993, 1-2, 187-195, https://doi.org/10.1016/S0021-9673(03)00320-0
. [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]
Tiess, 1984
Tiess, D.,
Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]
Haken and Korhonene, 1983
Haken, J.K.; Korhonene, I.O.O.,
Retention increments of isomeric chlorobenzenes,
J. Chromatogr., 1983, 265, 323-327, https://doi.org/10.1016/S0021-9673(01)96727-5
. [all data]
West and Hall, 1975
West, S.D.; Hall, R.C.,
Substituent contributions to the Kováts retention indices of benzene derivatives,
J. Chromatogr. Sci., 1975, 13, 5-11. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Shimadzu, 2003
Shimadzu,
Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]
Yamaguchi and Shibamoto, 1981
Yamaguchi, K.; Shibamoto, T.,
Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita),
J. Agric. Food Chem., 1981, 29, 2, 366-370, https://doi.org/10.1021/jf00104a035
. [all data]
Pérez-Parajón, Santiuste, et al., 2004
Pérez-Parajón, J.M.; Santiuste, J.M.; Takács, J.M.,
Sensitivity of the methylbenzenes and chlorobenzenes retention index to column temperature, stationary phase polarity, and number and chemical nature of substituents,
J. Chromatogr. A, 2004, 1048, 2, 223-232, https://doi.org/10.1016/j.chroma.2004.07.028
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Li, Wang, et al., 1998
Li, W.; Wang, H.; Sun, Y.; Huang, A.; Sun, Y.,
Capillary gas chromatographic analysis of volatile components in goat feces,
Fenxi Huaxue, 1998, 26, 8, 935-939. [all data]
Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P.,
Use of incremental models to estimate the retention indexes of aromatic compounds,
Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946
. [all data]
Gerbino and Castello, 1995
Gerbino, T.C.; Castello, G.,
Prediction of programmed temperature retention indices on capillary columns of different polarities,
J. Chromatogr. A, 1995, 699, 1-2, 161-171, https://doi.org/10.1016/0021-9673(95)00024-H
. [all data]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Chung, Yung, et al., 2002
Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S.,
Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry,
Food Res. Int., 2002, 35, 1, 43-53, https://doi.org/10.1016/S0963-9969(01)00107-7
. [all data]
Chung, Yung, et al., 2001
Chung, H.Y.; Yung, I.K.S.; Kim, J.-S.,
Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods,
J. Agric. Food Chem., 2001, 49, 1, 192-202, https://doi.org/10.1021/jf000692a
. [all data]
Vejaphan, Hsieh, et al., 1988
Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S.,
Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat,
J. Food Sci., 1988, 53, 6, 1666-1670, https://doi.org/10.1111/j.1365-2621.1988.tb07811.x
. [all data]
Shimadzu, 2003, 2
Shimadzu,
Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]
Bermejo, Moinelo, et al., 1980
Bermejo, J.; Moinelo, S.R.; Suarez Canga, C.,
Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados Francisco Pintado Fe (INCAR), La Corredoria, Oviedo, Espana, 1980, 13. [all data]
Anderson, 1968
Anderson, D.G.,
USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents,
J. Paint Technol., 1968, 40, 527, 549-557. [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [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]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]
Messadi and Ali-Mokhnache, 1993
Messadi, D.; Ali-Mokhnache, S.,
Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography,
Chromatographia, 1993, 37, 5/6, 264-270, https://doi.org/10.1007/BF02278631
. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Harland, Cumming, et al., 1986
Harland, B.J.; Cumming, R.I.; Gillings, E.,
The Kovats indexes of some organic micropollutants on an SE54 capillary column,
EUR, I Org. Micropollut. Aquat. Environ., 1986, EUR 10388, 123-127. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Yu and Zazhi, 2005
Yu, H.; Zazhi, J.,
Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy,
J. Enviropn. Health (Chinese), 2005, 22, 6, 441-444. [all data]
Fuhrer, Deissler, et al., 1997
Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K.,
Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air,
Chromatographia, 1997, 45, 1, 414-427, https://doi.org/10.1007/BF02505594
. [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]
Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R.,
Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas,
Eur Commission EUR, 1994, 549-568. [all data]
Vezzani, Moretti, et al., 1994
Vezzani, S.; Moretti, P.; Castello, G.,
Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times,
J. Chromatogr. A, 1994, 677, 2, 331-343, https://doi.org/10.1016/0021-9673(94)80161-4
. [all data]
Nakano, Fujimori, et al., 1992
Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T.,
GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes,
Report of the Environmental Science Institute of Hyogo Prefecture, 1992, 24, 30-37. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Vrana, Paschke, et al., 2005
Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G.,
Performance of semipermeable membrane devices for sampling of organic contaminants in groun water,
J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c
. [all data]
Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F.,
Application of gas chromatographic retention properties to the identification of environmental contaminants,
J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I
. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy ΔfH(+) ion,0K Enthalpy of formation of positive ion at 0K ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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