Caffeine
- Formula: C8H10N4O2
- Molecular weight: 194.1906
- IUPAC Standard InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- IUPAC Standard InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
- CAS Registry Number: 58-08-2
- 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: 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-; Alert-Pep; Cafeina; Caffein; Caffine; Cafipel; Coffeine; Guaranine; Koffein; Mateina; Methyltheobromine; No-Doz; Refresh'n; Stim; Thein; Theine; 1,3,7-Trimethyl-2,6-dioxopurine; 1,3,7-Trimethylxanthine; Cafamil; Cafecon; Caffeine, synthetic; Eldiatric C; Nix Nap; Nodaca; NCI-C02733; Theobromine, 1-methyl-; Theophylline, 7-methyl; Xanthine, 1,3,7-trimethyl; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; Coffein; Kofein; Organex; Monomethyl derivative of Theophylline; Theobromine Me; Theophylline Me; Caffedrine; Hycomine; NSC 5036; Tri-Aqua; Wigraine; 7-Methylxanthine, N,N'-dimethyl-; 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione; A.S.A. and Codeine Compound; Anacin; Anacin Maximum Strength; Bayer Select Headache Pain; Cafergot; DHCplus; Dasin; Fiorinal; Hycomine Compound; Midol Maximum Strength; Norgesic; P-A-C Analgesic Tablets; Phensal; Propoxyphene Compound 65; SK-65 Compound; Synalgos; Synalgos-DC; Vanquish; component of A.S.A. Compound; component of Ansemco 2; component of Dilone; component of Midol; component of P-A-C Compound; component of Percodan; 71701-02-5; 95789-13-2; A.S.A. and Codeine Compound (Salt/Mix); Anacin (Salt/Mix); Anacin Maximum Strength (Salt/Mix); Bayer Select Headache Pain (Salt/Mix); Cafergot (Salt/Mix); DHCplus (Salt/Mix); Dasin (Salt/Mix); Fiorinal (Salt/Mix); Hycomine Compound (Salt/Mix); Midol Maximum Strength (Salt/Mix); Norgesic (Salt/Mix); P-A-C Analgesic Tablets (Salt/Mix); Phensal (Salt/Mix); Propoxyphene Compound 65 (Salt/Mix); SK-65 Compound (Salt/Mix); Synalgos (Salt/Mix); Synalgos-DC (Salt/Mix); Vanquish (Salt/Mix); component of A.S.A. Compound (Salt/Mix); component of Ansemco 2 (Salt/Mix); component of Dilone (Salt/Mix); component of Midol (Salt/Mix); component of P-A-C Compound (Salt/Mix); component of Percodan (Salt/Mix)
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 173.2 | 298. | Cesaro and Starec, 1980 | T = 300 to 392 K. Unsmoothed experimental data and equation given. Cp = 41.4 + 0.104(T-298) cal mol-1 K-1. Data given at 298 K is an extrapolation by the author. |
| 232. | 298.15 | Bothe and Cammenga, 1979 |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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:
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 |
|---|---|---|---|---|---|
| Tfus | 509.3 | K | N/A | Bruns, Reichelt, et al., 1984 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.1 K; TRC |
| Tfus | 508. | K | N/A | Grady, Hays, et al., 1973 | Uncertainty assigned by TRC = 1. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Ttriple | 508.3 | K | N/A | Weinstein, Leffler, et al., 1984 | Crystal phase 1 phase; Uncertainty assigned by TRC = 1.5 K; DSC; TRC |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 64.9 ± 2.4 | 634. to 743. | DSC | Boller and Wiedemann, 1998 | AC |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 103.6 | 423. | UV | Ebeling and Franck, 2010 | Based on data from 373. to 473. K.; AC |
| 112.6 ± 2.4 | 315. to 364. | ME | Boller and Wiedemann, 1998 | AC |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 24.8 | 507.7 | DSC | Guo, Sadiq, et al., 2010 | AC |
| 19.86 | 509.5 | DSC | Dong, Li, et al., 2007 | AC |
| 21.9 | 510.2 | DSC | Pinto and Diogo, 2006 | AC |
| 19.38 | 510.2 | DSC | Klous, Bronner, et al., 2005 | AC |
| 18.3 | 510. | N/A | Domalski and Hearing, 1990 | See also Ohm and Lippold, 1985.; AC |
| 20.95 | 508.3 | DSC | Weinstein, Leffler, et al., 1984, 2 | AC |
Enthalpy of phase transition
| ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 0.940 | 426. | crystaline, II | crystaline, I | Cesaro and Starec, 1980 | to form.; DH |
| 5.600 | 512. | crystaline, I | liquid | Cesaro and Starec, 1980 | to liquid.; DH |
| 0.9632 | 414. | crystaline, II | crystaline, I | Bothe and Cammenga, 1979 | Low temperature to a high temperature transition.; DH |
| 5.160 | 509.3 | crystaline, I | liquid | Bothe and Cammenga, 1979 | DH |
Entropy of phase transition
| ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 2.2 | 426. | crystaline, II | crystaline, I | Cesaro and Starec, 1980 | to; DH |
| 10.9 | 512. | crystaline, I | liquid | Cesaro and Starec, 1980 | DH |
| 6.83 | 414. | crystaline, II | crystaline, I | Bothe and Cammenga, 1979 | Low; DH |
| 10.1 | 509.3 | crystaline, I | liquid | Bothe and Cammenga, 1979 | DH |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.95 | PE | Dougherty, Younathan, et al., 1978 | LLK |
| 8.50 | CTS | Slifkin and Allison, 1967 | RDSH |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes
Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible 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
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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 | NIST Mass Spectrometry Data Center, 1998. |
| NIST MS number | 290714 |
UV/Visible spectrum
Go To: Top, Condensed 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
| Source | Florentin and Heros, 1947 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 462 |
| Instrument | n.i.g. |
| Melting point | 238 |
| Boiling point | sub 90 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 | DB-5 | 220. | 1840. | Phillips, Logan, et al., 1990 | 15. m/0.25 mm/0.2 μm, He |
| Capillary | BP-1 | 200. | 1797. | Japp, Gill, et al., 1987 | 25. m/0.22 mm/0.25 μm, N2 |
| Capillary | BP-1 | 200. | 1803. | Japp, Gill, et al., 1987 | 25. m/0.53 mm/1. μm, N2 |
| Packed | SE-30 | 180. | 1809. | Musumarra, Scarlata, et al., 1987 | N2, 1% se-30 on Anachrom ABS(80-100mesh); Column length: 2. m |
| Packed | SE-30 | 210. | 1824. | Lenchik, Rudenko, et al., 1986 | N2, Inerton N AW (1), NaCl (2), and steel powder (3); Column length: 1. m |
| Packed | SE-30 | 210. | 1832. | Lenchik, Rudenko, et al., 1986 | N2, Inerton N AW (1), NaCl (2), and steel powder (3); Column length: 1. m |
| Capillary | SPB-1 | 250. | 1840. | Lora-Tamayo, Rams, et al., 1986 | He; Column length: 25. m; Column diameter: 0.20 mm |
| Packed | OV-1 | 250. | 1818. | Machata and Vycudilik, 1980 | N2, Chromosorb G |
| Packed | OV-1 | 200. | 1800. | Berninger and Möller, 1977 | |
| Packed | OV-101 | 200. | 1800. | Möller, 1976 | N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m |
| Packed | OV-101 | 200. | 1805. | Möller, 1976 | N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m |
| Packed | OV-101 | 200. | 1810. | Möller, 1976 | N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m |
| Packed | OV-101 | 190. | 1796. | Möller, 1976 | N2, Chromosorb W; Column length: 2. m |
| Packed | OV-101 | 230. | 1833. | Möller, 1976 | N2, Chromosorb W; Column length: 2. m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1820. | Bickeboeller-Friedrich and Maurer, 2001 | 12. m/0.2 mm/0.33 μm, He, 100. C @ 3. min, 30. K/min, 310. C @ 8. min |
| Capillary | SE-30 | 1796. | Schepers, Wijsbeek, et al., 1982 | 12. m/0.22 mm/0.45 μm, He, 120. C @ 2. min, 8. K/min, 300. C @ 12. min |
| Capillary | SE-30 | 1780. | Schepers, Wijsbeek, et al., 1982 | 25. m/0.49 mm/1.14 μm, 100. C @ 2. min, 8. K/min, 275. C @ 15. min |
| Capillary | OV-101 | 1800. | 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 | 1802. | 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, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | OV-101 | 1830. | McLinden and Stenhouse, 1979 | N2, Chromosorb W; Column length: 2. m; Program: not specified |
| Packed | OV-1 | 1800. | Berninger, Grunnagel, et al., 1975 | N2, Chromosorb G, AW-DMCS; Column length: 2. m; Program: not specified |
| Packed | OV-1 | 1800. | Berninger, Grunnagel, et al., 1975 | N2, Chromosorb G, AW-DMCS; Column length: 2. m; Program: not specified |
| Packed | SE-30 | 1810. | Moffat, Stead, et al., 1974 | Column length: 2. m; Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1760. | Johnson, Urso, et al., 1997 | 30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min |
| Capillary | SPB-1 | 1811. | Christ, Noomano, et al., 1988 | 30. m/0.75 mm/1.0 μm, He, 10. K/min, 280. C @ 12. min; Tstart: 160. C |
| Capillary | CBP-1 | 1769. | Oyama, Sano, et al., 1987 | N2, 6. K/min; Column length: 12. m; Column diameter: 0.53 mm; Tstart: 120. C; Tend: 250. C |
| Packed | Methyl Silicone | 1830. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1835. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1796. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1800. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1805. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1813. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1813. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1815. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1815. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1807. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1813. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1813. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1815. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1815. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1818. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1830. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1798. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1800. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1800. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1800. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1800. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1800. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1802. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1805. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1805. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1805. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1810. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Packed | Methyl Silicone | 1850. | Bogusz, Wijsbeek, et al., 1985 | 120. C @ 4. min, 7. K/min, 290. C @ 10. min |
| Capillary | DB-1 | 1768. | Perrigo, Peel, et al., 1985 | 15. m/0.32 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C |
| Capillary | Methyl Silicone | 1764.0 | Newton and Foery, 1984 | 12. m/0.2 mm/0.33 μm, He, 50. C @ 1. min, 20. K/min, 300. C @ 3. min |
| Capillary | 5 % Phenyl methyl siloxane | 1848.0 | Newton and Foery, 1984 | 12. m/0.2 mm/0.33 μm, He, 50. C @ 1. min, 20. K/min, 300. C @ 3. min |
| Capillary | DB-1 | 1768. | Perrigo, Ballantyne, et al., 1984 | 15. m/0.25 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C |
| Capillary | DB-1 | 1775. | Perrigo, Ballantyne, et al., 1984 | 15. m/0.25 mm/0.25 μm, He, 12. K/min, 280. C @ 5. min; Tstart: 120. C |
| Capillary | DB-1 | 1778. | Perrigo, Ballantyne, et al., 1984 | 15. m/0.25 mm/0.25 μm, He, 15. K/min, 280. C @ 5. min; Tstart: 120. C |
| Capillary | DB-1 | 1761. | Perrigo, Ballantyne, et al., 1984 | 15. m/0.25 mm/0.25 μm, He, 5. K/min, 280. C @ 5. min; Tstart: 120. C |
| Packed | SE-30 | 1800. | Perrigo and Peel, 1981 | N2, Chromosorb W, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 1.8 m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1768. | 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 | 1838. | 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 | CP Sil 5 CB | 1809. | Aderjan and Bogusz, 1988 | 10. m/0.53 mm/5.0 μm, He; Program: 100 0C (2 min ) 15 0C/min -> 200 0C 10 0C/min -> 300 0C (8 min hold) |
| Capillary | BP-1 | 1775. | Stowell and Wilson, 1987 | 12. m/0.22 mm/0.25 μm, He; Program: 120C => 8C/min => 270C => 25C/min => 300C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | OV-101 | 180. | 1789. | Dubsky, Hána, et al., 1978 | Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m |
| Packed | OV-101 | 200. | 1800. | Dubsky, Hána, et al., 1978 | Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m |
| Packed | OV-101 | 200. | 1806. | Dubsky, Hána, et al., 1978 | Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m |
| Packed | OV-101 | 200. | 1810. | Möller, 1976 | N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | Polydimethyl siloxane | 1810. | MHA, 9999 | Nitrogen; Column length: 2. m; Tstart: 100. C; Tend: 300. C |
| Packed | SE-30 | 1810. | MHA, 9999 | Nitrogen, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m; Tstart: 100. C; Tend: 300. C |
| Capillary | OV-1 | 1789. | Da Costa, Yang, et al., 2010 | 50. m/0.32 mm/0.50 μm, 2. K/min, 270. C @ 10. min; Tstart: 40. C |
| Capillary | Ultra-1 | 1772. | Du, Clery, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 280. C @ 20. min; Tstart: 50. C |
| Capillary | SLB-5MS | 1836. | Risticevic, Carasek, et al., 2008 | 10. m/0.18 mm/0.18 μm, Helium, 40. C @ 1.5 min, 10. K/min; Tend: 295. C |
| Capillary | HP-5 MS | 1842. | Christov and Evstatieva, 2003 | 30. m/0.25 mm/0.25 μm, Helium, 100. C @ 2. min, 5. K/min, 280. C @ 20. min |
| Capillary | Polymethylsiloxane, (PMS-20000) | 1800. | Gambaro, Saligari, et al., 1997 | 12. m/0.20 mm/0.33 μm, He, 10. K/min; Tstart: 160. C; Tend: 300. C |
| Capillary | DB-1 | 1774. | Sharp, 1987 | 15. m/0.25 mm/0.25 μm, He, 130. C @ 1. min, 10. K/min, 290. C @ 10. min |
| Capillary | BP-1 | 1779. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 12. K/min; Tstart: 120. C; Tend: 270. C |
| Capillary | BP-1 | 1784. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 15. K/min; Tstart: 120. C; Tend: 270. C |
| Capillary | BP-1 | 1800. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 25. K/min; Tstart: 120. C; Tend: 270. C |
| Capillary | BP-1 | 1776. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 6. K/min; Tstart: 120. C; Tend: 270. C |
| Capillary | BP-1 | 1775. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 8. K/min; Tstart: 120. C; Tend: 270. C |
| Capillary | BP-1 | 1768. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 8. K/min; Tstart: 120. C; Tend: 280. C |
| Capillary | BP-1 | 1764. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He, 20. K/min; Tstart: 50. C; Tend: 300. C |
| Packed | SE-30 | 1815. | Marozzi, Gambaro, et al., 1982 | Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C |
| Capillary | OV-101 | 1797. | Pinkston, Spiteller, et al., 1981 | H2, 80. C @ 7. min, 2. K/min; Column length: 30. m; Column diameter: 0.3 mm; Tend: 275. C |
| Capillary | OV-101 | 1797. | Spiteller and Spiteller, 1979 | He, 75. C @ 7. min, 2. K/min; Column length: 25. m; Tend: 280. C |
| Packed | SE-30 | 1790. | Peel and Perrigo, 1976 | Nitrogen, Chromosorb W AW DMS (80-100 mesh), 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m |
| Packed | SE-30 | 1790. | Peel and Perrigo, 1975 | N2, Chromosorb W AW DMS, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5 MS | 1841. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5MS | 1837. | Risticevic, Carasek, et al., 2008 | 10. m/0.18 mm/0.18 μm, Helium; Program: not specified |
| Capillary | Polymethylsiloxane, (PMS-20000) | 1760. | Gambaro, Saligari, et al., 1997 | 12. m/0.20 mm/0.33 μm, He; Program: not specified |
| Capillary | Polymethylsiloxane, (PMS-20000) | 1771. | Gambaro, Saligari, et al., 1997 | 12. m/0.20 mm/0.33 μm, He; Program: not specified |
| Capillary | CP Sil 5 CB | 1820. | Bogusz, Bialka, et al., 1986 | 10. m/0.53 mm/5.2 μm; Program: 100 0C (2 min) 20 0C/min -> 180 0C 7.5 0C/min -> 280 0C (6 min) |
| Capillary | CP Sil 5 CB | 1810. | Bogusz, Bialka, et al., 1986 | 10. m/0.53 mm/5.2 μm; Program: not specified |
| Capillary | BP-1 | 1775. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He; Program: 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min) |
| Capillary | BP-1 | 1810. | Stowell and Wilson, 1985 | 12. m/0.22 mm/0.25 μm, He; Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1776. | 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. | 1777. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Other | Methyl Silicone | 1810. | Ardrey and Moffat, 1981 | Program: not specified |
| Packed | OV-101 | 1801. | Dubsky, Hána, et al., 1978 | Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m; Program: not specified |
| Packed | OV-101 | 1810. | Dubsky, Hána, et al., 1978 | Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m; Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 306.6 | Johnson, Urso, et al., 1997 | 30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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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Cesaro, A.; Starec, G.,
Thermodynamic properties of caffeine crystal forms,
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Phase transitions and thermodynamic properties of anhydrous caffeine,
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Grady, Hays, et al., 1973
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Drug purity profiles,
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Weinstein, Leffler, et al., 1984
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Phase Transitions in Bicyclic Compounds,
Mol. Cryst. Liq. Cryst., 1984, 104, 95. [all data]
Boller and Wiedemann, 1998
Boller, A.; Wiedemann, H.G.,
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Ebeling and Franck, 2010
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Weinstein, Leffler, et al., 1984, 2
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Photoelectron spectroscopy of some biological molecules,
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Measurement of ionization potentials from contact charge transfer spectra,
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Florentin and Heros, 1947
Florentin, D.; Heros, M.,
Spectre d'absorption et de fluorescence des derives de la theobromine, en particulier, de la benzyltheobromine,
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Phillips, Logan, et al., 1990
Phillips, A.M.; Logan, B.K.; Stafford, D.T.,
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Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D.,
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Musumarra, Scarlata, et al., 1987
Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G.,
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Lenchik, Rudenko, et al., 1986
Lenchik, N.V.; Rudenko, B.A.; Dzhabarov, D.N.,
Gas chromatographic analysis of nitrogen-containing pharmaceticals using a thermoaerosol detector and non-porous sorbents,
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Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R.,
Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns,
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Machata and Vycudilik, 1980
Machata, G.; Vycudilik, W.,
Gas chromatographic analysis of illicit heroin samples,
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Berninger and Möller, 1977
Berninger, H.; Möller, M.R.,
Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln,
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Möller, 1976
Möller, M.R.,
Comparability of retention indices of polar substances at elevated temperatures,
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Bickeboeller-Friedrich and Maurer, 2001
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Screening for detection of new antidepressants, neuroleptics, hypnotics, and their metabolites in urine by GC-MS developed using rat liver microsomes,
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Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.,
Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices,
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Yamaguchi and Shibamoto, 1981
Yamaguchi, K.; Shibamoto, T.,
Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita),
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McLinden and Stenhouse, 1979
McLinden, V.J.; Stenhouse, A.M.,
A chromatography system for drug identification,
Forensic Sci. Int., 1979, 13, 71-79, https://doi.org/10.1016/0379-0738(79)90265-2
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Berninger, Grunnagel, et al., 1975
Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R.,
Gas chromatographic identification of unknown substances from body fluids by menas of retention indices,
Beitr. Gerichtl. Med., 1975, 33, 185-191. [all data]
Moffat, Stead, et al., 1974
Moffat, A.C.; Stead, A.H.; Smalldon, K.W.,
Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography,
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Johnson, Urso, et al., 1997
Johnson, C.I.; Urso, A.; Geleta, L.,
Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27. [all data]
Christ, Noomano, et al., 1988
Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D.,
Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection,
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Oyama, Sano, et al., 1987
Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K.,
Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices,
Eisei Kagaku, 1987, 33, 5, 342-348, https://doi.org/10.1248/jhs1956.33.342
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Bogusz, Wijsbeek, et al., 1985
Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J.,
Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography,
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Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J.,
Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology.,
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Newton and Foery, 1984
Newton, B.; Foery, R.F.,
Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology,
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Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W.,
Condierations in developing a data base for drugs on a DBI capillary column,
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Perrigo and Peel, 1981
Perrigo, B.J.; Peel, H.W.,
The use of retention indices and temperature-programmed gas chromatography in analytical toxicology,
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Yasuhara, Shiraishi, et al., 1997
Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y.,
Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry,
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Aderjan and Bogusz, 1988
Aderjan, R.; Bogusz, M.,
Nitroalkanes as a multidetector retention index scale for drug identification in gas chromatography,
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Stowell and Wilson, 1987
Stowell, A.; Wilson, L.W.,
A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography,
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Dubsky, Hána, et al., 1978
Dubsky, H.; Hána, K.; Komárková, M.; Rittich, B.,
Pouzití kovatsovych indexu pri toxikologickych analysách,
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MHA, 9999
MHA, Directorate of ForensicScience.,
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Da Costa, Yang, et al., 2010
Da Costa, N.C.; Yang, Y.; Kowalczyk, J.; Poulsen, M.L.,
The analysis of volatiles and non-volatiles in Yerba Mate tea (Ilex paraguariensis)
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Du, Z.; Clery, R.; Hammond, C.J.,
Volatile organic nitrogen-containing constituents in ambrette seed Abelmoschus moschatus Medik (Malvaceae),
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Risticevic, Carasek, et al., 2008
Risticevic, S.; Carasek, E.; Pawliszyn, J.,
Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee,
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Alkaloid profile of Bulgarian species from genus Senecio L.,
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Gambaro, Saligari, et al., 1997
Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L.,
Analysis of street drugs by means of HRGC,
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Sharp, 1987
Sharp, M.E.,
A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography,
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Stowell and Wilson, 1985
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Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F.,
Use of the retention index in gas chromatographic studies of drugs,
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Pinkston, Spiteller, et al., 1981
Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D.,
High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates,
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Spiteller and Spiteller, 1979
Spiteller, M.; Spiteller, G.,
Trennung und charakterisierung saurer harnbest and- teile,
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Peel and Perrigo, 1976
Peel, H.W.; Perrigo, B.,
A practical gas chromatographic screening procedure for toxicological analysis,
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Peel and Perrigo, 1975
Peel, H.W.; Perrigo, B.,
A practical gas chromatographic screening procedure for toxicological analysis,
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. [all data]
Mondello, 2012
Mondello, L.,
HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis)
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Bogusz, Bialka, et al., 1986
Bogusz, M.; Bialka, J.; Gierz, J.; Klys, M.,
Use of short, wide-bore capillary columns in GC toxicological screening,
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. [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]
Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C.,
Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase,
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. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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