Benzene, chloro-
- Formula: C6H5Cl
- Molecular weight: 112.557
- IUPAC Standard InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
- IUPAC Standard InChIKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N
- CAS Registry Number: 108-90-7
- 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: Chlorobenzene; Monochlorobenzene; MCB; Phenyl Chloride; Benzene chloride; Chlorbenzene; Chlorobenzol; Monochlorbenzene; Chloorbenzeen; Chlorbenzol; Chlorobenzen; Chlorobenzene, mono-; Clorobenzene; Monochloorbenzeen; Monochlorbenzol; Monoclorobenzene; NCI-C54886; Chlorobenzenu; UN 1134; Abluton T30; CP 27; IP Carrier T 40; NSC 8433; Tetrosin SP
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 13.01 | kcal/mol | Ccr | Platonov and Simulin, 1985 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
+
= (
•
)
By formula: Cl- + C6H5Cl = (Cl- • C6H5Cl)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 12.00 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
| ΔrH° | 13.6 ± 1.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,B,M |
| ΔrH° | 12.6 | kcal/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 20. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
| ΔrS° | 16.5 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
| ΔrS° | 22.4 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 7.10 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
| ΔrG° | 6.9 ± 1.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,B,M |
| ΔrG° | 6.50 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 6.6 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
| 6.5 | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
C6H4Cl- + =
By formula: C6H4Cl- + H+ = C6H5Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 391.0 ± 1.9 | kcal/mol | Bran | Wenthold and Squires, 1995 | gas phase; B |
| ΔrH° | 390.2 ± 2.1 | kcal/mol | G+TS | Wenthold and Squires, 1994 | gas phase; between furan, pyridine; B |
| ΔrH° | 390.2 ± 2.1 | kcal/mol | G+TS | Wenthold, Paulino, et al., 1991 | gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 382.8 ± 2.0 | kcal/mol | H-TS | Wenthold and Squires, 1995 | gas phase; B |
| ΔrG° | 382.0 ± 2.0 | kcal/mol | IMRB | Wenthold and Squires, 1994 | gas phase; between furan, pyridine; B |
| ΔrG° | 382.0 ± 2.0 | kcal/mol | IMRB | Wenthold, Paulino, et al., 1991 | gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B |
C6H4Cl- + =
By formula: C6H4Cl- + H+ = C6H5Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 394.4 ± 1.3 | kcal/mol | Bran | Wenthold and Squires, 1995 | gas phase; B |
| ΔrH° | 389.7 ± 2.1 | kcal/mol | G+TS | Wenthold and Squires, 1994 | gas phase; between furan, pyridine; B |
| ΔrH° | 389.7 ± 2.1 | kcal/mol | G+TS | Wenthold, Paulino, et al., 1991 | gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 386.6 ± 1.4 | kcal/mol | H-TS | Wenthold and Squires, 1995 | gas phase; B |
| ΔrG° | 382.0 ± 2.0 | kcal/mol | IMRB | Wenthold and Squires, 1994 | gas phase; between furan, pyridine; B |
| ΔrG° | 382.0 ± 2.0 | kcal/mol | IMRB | Wenthold, Paulino, et al., 1991 | gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B |
C6H4Cl- + =
By formula: C6H4Cl- + H+ = C6H5Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 386.7 ± 2.1 | kcal/mol | G+TS | Andrade and Riveros, 1996 | gas phase; B |
| ΔrH° | 388.2 ± 2.0 | kcal/mol | Bran | Wenthold and Squires, 1995 | gas phase; B |
| ΔrH° | 387.7 ± 3.1 | kcal/mol | G+TS | Wenthold, Paulino, et al., 1991 | gas phase; Between PhF, furan; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 378.5 ± 2.0 | kcal/mol | IMRE | Andrade and Riveros, 1996 | gas phase; B |
| ΔrG° | 380.0 ± 2.1 | kcal/mol | H-TS | Wenthold and Squires, 1995 | gas phase; B |
| ΔrG° | 379.5 ± 3.0 | kcal/mol | IMRB | Wenthold, Paulino, et al., 1991 | gas phase; Between PhF, furan; B |
| ΔrG° | 379.0 ± 5.0 | kcal/mol | IMRB | Bartmess and McIver Jr., 1979 | gas phase; Between H2O, MeOH; B |
+
= (
•
)
By formula: Br- + C6H5Cl = (Br- • C6H5Cl)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.1 ± 1.8 | kcal/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 20. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 2.6 ± 1.0 | kcal/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 2.6 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: C6H7N+ + C6H5Cl = (C6H7N+ • C6H5Cl)
Bond type: Charge transfer bond (positive ion)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.7 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 26. | cal/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.0 | 297. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C9H12+ + C6H5Cl = (C9H12+ • C6H5Cl)
Bond type: Charge transfer bond (positive ion)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 11.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 27. | cal/mol*K | N/A | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 2.9 | 300. | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated; M |
+
= (
•
)
By formula: NO- + C6H5Cl = (NO- • C6H5Cl)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 38.5 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
+
=
+
By formula: C6H5Cl + C12H17Cl = C9H11Cl + C9H11Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.20 ± 0.10 | kcal/mol | Eqk | Nesterova, Rozhnov, et al., 1985 | liquid phase; ALS |
+
=
+
By formula: C6H5Cl + C14H21Cl = C10H13Cl + C10H13Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.06 ± 0.17 | kcal/mol | Eqk | Kovzel, Nesterova, et al., 1981 | liquid phase; ALS |
+
=
+
By formula: C9H11Cl + C6H6 = C6H5Cl + C9H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.14 ± 0.10 | kcal/mol | Eqk | Nesterova, Rozhnov, et al., 1985 | liquid phase; ALS |
+
= 2
By formula: C6H5Cl + C14H21Cl = 2C10H13Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 0. ± 0.02 | kcal/mol | Eqk | Kovzel, Nesterova, et al., 1981 | liquid phase; ALS |
+
=
+
By formula: C6H6 + Cl2 = C6H5Cl + HCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -32.0 | kcal/mol | Cm | Kirkbride, 1956 | liquid phase; ALS |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (10 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1250, 10% CS2 FOR 1250-450 CM-1) VS SOLVENT; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Reaction 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 | SE-30 | 160. | 859.3 | Santiuste, Harangi, et al., 2003 | |
| Capillary | HP-5 | 120. | 859.0 | Santiuste, Harangi, et al., 2003 | |
| Capillary | HP-5 | 120. | 853.8 | Santiuste J.M. and Takacs J.M., 2003 | 60. m/0.25 mm/0.25 μm, N2 |
| Capillary | HP-5 | 140. | 877.5 | Santiuste J.M. and Takacs J.M., 2003 | 60. m/0.25 mm/0.25 μm, N2 |
| Packed | C78, Branched paraffin | 130. | 865.0 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
| Capillary | HP-101 | 60. | 830.32 | Garay, 2000 | 50. m/0.2 mm/0.2 μm, H2 |
| Capillary | SPB-1 | 140. | 834. | Vezzani, Bertocchi, et al., 1998 | 30. m/0.32 mm/0.25 μm |
| Capillary | DB-5 | 110. | 866.47 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
| Capillary | DB-5 | 70. | 850.16 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
| Capillary | DB-5 | 90. | 857.29 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
| Packed | OV-101 | 100. | 842. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
| Packed | OV-101 | 110. | 850. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
| Packed | OV-101 | 80. | 836. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
| Packed | OV-101 | 90. | 838.8 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
| Capillary | OV-1 | 50. | 827. | Villalobos, 1995 | 30. m/0.32 mm/0.96 μm |
| Capillary | SE-30 | 0. | 815. | Spieksma, Luijk, et al., 1994 | |
| Packed | OV-101 | 120. | 850.3 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
| Packed | C78, Branched paraffin | 130. | 864.5 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
| Packed | Apolane | 130. | 866. | Dutoit, 1991 | Column length: 3.7 m |
| Capillary | SE-30 | 160. | 832. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
| Capillary | SE-30 | 160. | 840. | Tarjan, Nyiredy, et al., 1989 | |
| Packed | Apolane | 150. | 880. | Evans and Haken, 1987 | He, Chromosorb G AW DCMS; Column length: 3.7 m |
| Packed | Apolane | 150. | 880. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m |
| Packed | SE-30 | 180. | 875. | Oszczapowicz, Osek, et al., 1985 | N2, Chromosorb A AW; Column length: 3. m |
| Packed | SE-30 | 180. | 875. | Oszczapowicz, Osek, et al., 1984 | N2, Chromosorb W AW; Column length: 3. m |
| Packed | SE-30 | 150. | 860. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
| Capillary | OV-3 | 30. | 849.6 | Chien, Furio, et al., 1983 | |
| Capillary | OV-3 | 40. | 852.0 | Chien, Furio, et al., 1983 | |
| Capillary | OV-3 | 50. | 854.6 | Chien, Furio, et al., 1983 | |
| Capillary | OV-3 | 60. | 857.4 | Chien, Furio, et al., 1983 | |
| Capillary | OV-3 | 70. | 860.3 | Chien, Furio, et al., 1983 | |
| Capillary | OV-3 | 80. | 863.3 | Chien, Furio, et al., 1983 | |
| Capillary | SE-30 | 120. | 832. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
| Capillary | SE-30 | 140. | 836. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
| Capillary | SE-30 | 160. | 840. | Haken and Korhonene, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
| Packed | SE-30 | 100. | 844. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
| Packed | Apiezon L | 70. | 852. | Jaworski, 1982 | Column length: 1.8 m |
| Packed | Squalane | 100. | 869. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
| Packed | Squalane | 100. | 870. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
| Packed | Squalane | 100. | 870. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
| Packed | Apolane | 70. | 838.4 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
| Capillary | Squalane | 60. | 814. | Ryba, 1976 | Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 60. | 818. | Ryba, 1976 | Column length: 50. m; Column diameter: 0.25 mm |
| Packed | Apiezon L | 100. | 871. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
| Packed | Squalane | 100. | 826.3 | Evans and Smith, 1967 | H2/N2=3/1, Celite; Column length: 2. m |
| Packed | Squalane | 100. | 830. | Adlard, Evans, et al., 1965 | Ar, Celite; Column length: 1.2 m |
| Packed | Squalane | 65. | 817. | Adlard, Evans, et al., 1965 | Ar, Celite; Column length: 1.2 m |
| Packed | Squalane | 78. | 821. | Adlard, Evans, et al., 1965 | Ar, Celite; Column length: 1.2 m |
| Packed | Squalane | 100. | 827. | Adlard, Evans, et al., 1965 | Ar, Celite; Column length: 1.5 m |
| Packed | Squalane | 65. | 814. | Adlard, Evans, et al., 1965 | Ar, Celite; Column length: 1.5 m |
| Packed | Squalane | 78. | 820. | Adlard, Evans, et al., 1965 | Ar, Celite; Column length: 1.5 m |
| Packed | Squalane | 100. | 826. | Adlard, Evans, et al., 1965 | Mixture, Celite; Column length: 1.5 m |
| Packed | Squalane | 65. | 815. | Adlard, Evans, et al., 1965 | Mixture, Celite; Column length: 1.5 m |
| Packed | Squalane | 78. | 819. | Adlard, Evans, et al., 1965 | Mixture, Celite; Column length: 1.5 m |
| Packed | Squalane | 100. | 833. | Adlard, Evans, et al., 1965 | He, Celite; Column length: 0.9 m |
| Packed | Squalane | 65. | 822. | Adlard, Evans, et al., 1965 | He, Celite; Column length: 0.9 m |
| Packed | Squalane | 78. | 826. | Adlard, Evans, et al., 1965 | He, Celite; Column length: 0.9 m |
| Packed | Squalane | 100. | 855. | Adlard, Evans, et al., 1965 | N2, Celite; Column length: 0.9 m |
| Packed | Squalane | 65. | 843. | Adlard, Evans, et al., 1965 | N2, Celite; Column length: 0.9 m |
| Packed | Squalane | 78. | 849. | Adlard, Evans, et al., 1965 | N2, Celite; Column length: 0.9 m |
| Packed | Squalane | 100. | 827. | Adlard, Evans, et al., 1965 | He, Celite; Column length: 1. m |
| Packed | Squalane | 65. | 815. | Adlard, Evans, et al., 1965 | He, Celite; Column length: 1. m |
| Packed | Squalane | 78. | 819. | Adlard, Evans, et al., 1965 | He, Celite; Column length: 1. m |
| Packed | Squalane | 100. | 834. | Adlard, Evans, et al., 1965 | N2, Sterchamol; Column length: 4. m |
| Packed | Squalane | 65. | 819. | Adlard, Evans, et al., 1965 | N2, Sterchamol; Column length: 4. m |
| Packed | Squalane | 78. | 825. | Adlard, Evans, et al., 1965 | N2, Sterchamol; Column length: 4. m |
| Packed | Squalane | 100. | 822. | Adlard, Evans, et al., 1965 | H2, Celite; Column length: 0.9 m |
| Packed | Squalane | 65. | 811. | Adlard, Evans, et al., 1965 | H2, Celite; Column length: 0.9 m |
| Packed | Squalane | 78. | 815. | Adlard, Evans, et al., 1965 | H2, Celite; Column length: 0.9 m |
| Packed | Squalane | 100. | 830. | Adlard, Evans, et al., 1965 | |
| Packed | Squalane | 65. | 817. | Adlard, Evans, et al., 1965 | |
| Packed | Squalane | 78. | 822. | Adlard, Evans, et al., 1965 | |
| Packed | Apiezon L | 130. | 885. | 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 | 833. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | Apiezon M | 877.9 | Jalali-Heravi and Garkani-Nejad, 1993 | Chromosorb W; Column length: 2. m; Program: not specified |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | ZB-Wax | 120. | 1257.1 | Pérez-Parajón, Santiuste, et al., 2004 | 60. m/0.25 mm/0.25 μm |
| Capillary | ZB-Wax | 140. | 1279.1 | Pérez-Parajón, Santiuste, et al., 2004 | 60. m/0.25 mm/0.25 μm |
| Capillary | Carbowax 20M | 50. | 1224. | Villalobos, 1995 | 30. m/0.32 mm/0.54 μm, He |
| Capillary | Carbowax 20M | 160. | 1257. | Evans and Haken, 1989 | Column length: 22. m; Column diameter: 0.3 mm |
| Packed | Carbowax 20M | 150. | 1231. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm |
| Capillary | Carbowax 20M | 140. | 1257. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
| Capillary | Carbowax 20M | 160. | 1270. | Haken and Korhonene, 1983 | N2; Column length: 22. m; Column diameter: 0.3 mm |
| Packed | Carbowax 20M | 200. | 1270. | Vernon and Suratman, 1983 | He, Silanized white support; Column length: 2. m |
| Packed | Carbowax 20M | 75. | 1219. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CBP-20 | 1213. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Petrocol DH | 831.2 | Censullo, Jones, et al., 2003 | 50. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min |
| Capillary | DB-1 | 821.2 | 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 | 852.4 | 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 | OV-1 | 826.5 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
| Capillary | DB-5 | 836.42 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
| Capillary | DB-5 | 837.68 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
| Capillary | DB-5 | 840.15 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
| Capillary | DB-1 | 825.3 | Helmig, Pollock, et al., 1996 | 30. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C |
| Capillary | DB-1 | 833. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min |
| Capillary | DB-1 | 830. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min |
| Capillary | Petrocol DH | 825. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
| Capillary | SE-54 | 852. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
| Packed | SE-30 | 839. | Buchman, Cao, et al., 1984 | He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | SE-30 | 839. | 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 | 1243.90 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C |
| Capillary | DB-Wax | 1240.38 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C |
| Capillary | DB-Wax | 1226.05 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 50. C |
| Capillary | DB-Wax | 1220.51 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C |
| Packed | Carbowax 20M | 1241. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Polydimethyl siloxane | 105. | 844. | Tello, Lebron-Aguilar, et al., 2009 | |
| Capillary | Polydimethyl siloxane | 75. | 834. | Tello, Lebron-Aguilar, et al., 2009 | |
| Capillary | Polydimethyl siloxane | 90. | 839. | Tello, Lebron-Aguilar, et al., 2009 | |
| Capillary | Methyl Silicone | 100. | 842. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | Methyl Silicone | 120. | 849. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | Methyl Silicone | 140. | 856. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | Methyl Silicone | 80. | 835. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | DB-1 | 60. | 828. | Shimadzu, 2003, 2 | 60. m/0.32 mm/1. μm, He |
| Capillary | E-301 | 100. | 850. | Bermejo, Moinelo, et al., 1980 | N2; Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 100. | 833. | Bermejo, Moinelo, et al., 1980 | N2; Column length: 50. m; Column diameter: 0.25 mm |
| Packed | DC-400 | 150. | 880. | 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 | Ultra-ALLOY-5 | 850. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
| Capillary | HP-5 | 844. | 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 | 837. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | HP-5 | 835. | Jung, Wichmann, et al., 1999 | 25. m/0.20 mm/0.33 μm, 50. C @ 3. min, 5. K/min; Tend: 180. C |
| Capillary | SE-54 | 864. | Huang, Liang, et al., 1996 | 36. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 35. C; Tend: 240. C |
| Capillary | OV-101 | 841. | Messadi and Ali-Mokhnache, 1993 | 2. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C |
| Capillary | OV-101 | 842. | Messadi and Ali-Mokhnache, 1993 | 2. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C |
| Capillary | OV-101 | 846. | Messadi and Ali-Mokhnache, 1993 | 2. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C |
| Capillary | OV-101 | 850. | Messadi and Ali-Mokhnache, 1993 | 2. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C |
| Capillary | OV-101 | 834. | Zenkevich and Tsibulskaya, 1989 | Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
| Capillary | OV-101 | 839. | Zenkevich and Tsibulskaya, 1989 | Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 850. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 852. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | OV-101 | 850. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
| Capillary | Polydimethyl siloxanes | 839. | Zenkevich, Eliseenkov, et al., 2006 | Program: not specified |
| Capillary | Methyl Silicone | 855. | N/A | Program: not specified |
| Capillary | SPB-1 | 844. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
| Capillary | Polydimethyl siloxanes | 839. | Zenkevich and Chupalov, 1996 | Program: not specified |
| Capillary | DB-5 | 880. | Sorimachi, Tanabe, et al., 1995 | He; Column length: 30. m; Program: not specified |
| Capillary | DB-1 | 824. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
| Capillary | SPB-1 | 829. | Vezzani, Moretti, et al., 1994 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | SPB-1 | 844. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
| Capillary | SPB-1 | 860. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
| Capillary | CP Sil 8 CB | 852. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
| Capillary | OV-101 | 836. | Zenkevich and Malamakhov, 1987 | He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified |
| Capillary | OV-1 | 827. | 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. | 820. | 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. | 839. | 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. | 844. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | OV-1 | 860. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | DB-Wax | 60. | 1234. | Shimadzu, 2003, 2 | 50. m/0.32 mm/1. μm, He |
| Packed | PEG | 100. | 1202. | Dowling, Evans, et al., 1990 | Phasesep W (10 %) |
| Packed | PEG | 100. | 1233. | Dowling, Evans, et al., 1990 | Phasesep W (10 %) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1238. | Shimadzu, 2012 | 30. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C |
| Capillary | DB-Wax | 1238. | Shimadzu Corporation, 2003 | 30. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1209. | le Pape, Grua-Priol, et al., 2004 | 30. m/0.32 mm/0.5 μm, He; Program: 40C => 1C/min => 57C => 15C/min => 230C (5min) |
| Capillary | Superox 0.6; Carbowax 20M | 1188. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | Superox 0.6; Carbowax 20M | 1205. | 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. | 1241. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | Carbowax 20M | 1200. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Reaction 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.
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Notes
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- Symbols used in this document:
T Temperature 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 ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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