Cyclohexanone
- Formula: C6H10O
- Molecular weight: 98.1430
- IUPAC Standard InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
- IUPAC Standard InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N
- CAS Registry Number: 108-94-1
- 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. - Other names: Anon; Anone; Hexanon; Hytrol O; Nadone; Pimelic ketone; Pimelin ketone; Sextone; Ketohexamethylene; Cicloesanone; Cyclohexanon; Cykloheksanon; NCI-C55005; Rcra waste number U057; UN 1915; Cyclohexyl ketone; NSC 5711
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -231.1 ± 0.88 | kJ/mol | Cm | Wiberg, Crocker, et al., 1991 | ALS |
| ΔfH°gas | -225.7 | kJ/mol | Eqk | Kabo, Yursha, et al., 1988 | ALS |
| ΔfH°gas | -227.7 ± 1.9 | kJ/mol | Ccb | Wolf, 1972 | ALS |
| ΔfH°gas | -226.3 | kJ/mol | Ccb | Sellers and Sunner, 1962 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 335.53 | J/mol*K | N/A | Kabo G.J., 1988 | GT |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 121.06 | 298.15 | Kabo G.J., 1988 | Selected thermodynamic functions are in better agreement with experimental values of S(298.15 K) and Cp(T) than statistical values calculated by [ Thermodynamics Research Center, 1997, Andreevskii D.N., 1976]. Maximum discrepancies with functions given in [ Thermodynamics Research Center, 1997] amount to 2.5 and 5.0 J/mol*K for S(T) and Cp(T), respectively. Discrepancies with data [ Andreevskii D.N., 1976] reach 11 and 8 J/mol*K for S(T) and Cp(T), respectively.; GT |
| 121.89 | 300. | ||
| 161.88 | 400. | ||
| 196.39 | 500. | ||
| 225.24 | 600. | ||
| 249.27 | 700. | ||
| 269.47 | 800. | ||
| 286.51 | 900. | ||
| 301.06 | 1000. |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 155.20 | 385. | Shvaro O.V., 1987 | The experimental values of Cp(T) obtained by [ Vilcu R., 1975] seem to be not enough reliable in view of the comparison of experimental heat capacities of some alcohols and ketones measured by these authors (see [ Kabo G.J., 1995]).; GT |
| 161.07 | 400. | ||
| 168.98 | 420. | ||
| 175.81 | 440. | ||
| 183.65 | 460. | ||
| 190.18 | 480. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -276.1 ± 0.84 | kJ/mol | Cm | Wiberg, Crocker, et al., 1991 | ALS |
| ΔfH°liquid | -272.6 ± 1.8 | kJ/mol | Ccb | Wolf, 1972 | ALS |
| ΔfH°liquid | -254. ± 2. | kJ/mol | Ccb | Rabinovoch, Tel'noy, et al., 1962 | ALS |
| ΔfH°liquid | -271.4 | kJ/mol | Ccb | Sellers and Sunner, 1962 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -3517.6 ± 1.7 | kJ/mol | Ccb | Wolf, 1972 | Corresponding ΔfHºliquid = -272.58 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -3536. ± 2. | kJ/mol | Ccb | Rabinovoch, Tel'noy, et al., 1962 | Corresponding ΔfHºliquid = -254. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -3518.9 ± 1.0 | kJ/mol | Ccb | Sellers and Sunner, 1962 | Corresponding ΔfHºliquid = -271.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -3499. ± 0.8 | kJ/mol | Ccb | Skuratov, Kozina, et al., 1957 | At 20C; Corresponding ΔfHºliquid = -291. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 229.03 | J/mol*K | N/A | Nakamura, Suga, et al., 1980 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 177.20 | 300. | Nakamura, Suga, et al., 1980 | T = 13 to 300 K. Unsmoothed experimental datum for Cp at 296.40 K is 175.96 J/mol*K.; DH |
| 200.4 | 304.2 | Phillip, 1939 | DH |
| 177.8 | 290. | Herz and Bloch, 1924 | DH |
Phase change data
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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
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 428. ± 2. | K | AVG | N/A | Average of 21 out of 23 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 243. ± 10. | K | AVG | N/A | Average of 8 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| Ttriple | 245.21 | K | N/A | Nakamura, Suga, et al., 1980, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC |
| Ttriple | 242.4 | K | N/A | Wuerflinger and Kreutzenbeck, 1978 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.5 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Tc | 664.3 | K | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 3. K; TRC |
| Tc | 653. | K | N/A | Ambrose and Ghiassee, 1987 | Uncertainty assigned by TRC = 3. K; TRC |
| Tc | 629.15 | K | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 1.5 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Pc | 46.00 | bar | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 1.00 bar; TRC |
| Pc | 40.00 | bar | N/A | Ambrose and Ghiassee, 1987 | Uncertainty assigned by TRC = 0.50 bar; TRC |
| Pc | 38.5035 | bar | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 2.0265 bar; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 44. ± 4. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference | Comment |
|---|---|---|---|
| 320.2 | 0.020 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 45.130 | 428.8 | N/A | Svoboda, Kubes, et al., 1992 | Value corrected to 298.15 K.; DH |
| 43.1 | 358. | EB | Teodorescu, Barhala, et al., 2006 | Based on data from 343. to 427. K.; AC |
| 44.0 | 333. | N/A | Aucejo, Monton, et al., 1993 | Based on data from 318. to 428. K.; AC |
| 44.4 ± 0.1 | 308. | C | Svoboda, Kubes, et al., 1992 | AC |
| 44.0 ± 0.1 | 313. | C | Svoboda, Kubes, et al., 1992 | AC |
| 43.4 ± 0.1 | 323. | C | Svoboda, Kubes, et al., 1992 | AC |
| 43.1 ± 0.1 | 328. | C | Svoboda, Kubes, et al., 1992 | AC |
| 42.2 ± 0.1 | 338. | C | Svoboda, Kubes, et al., 1992 | AC |
| 41.8 ± 0.1 | 343. | C | Svoboda, Kubes, et al., 1992 | AC |
| 41.4 ± 0.1 | 348. | C | Svoboda, Kubes, et al., 1992 | AC |
| 42.2 | 360. | EB | Ambrose and Ghiassee, 1987, 2 | Based on data from 345. to 458. K.; AC |
| 41.5 | 377. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 362. to 439. K. See also Meyer and Hotz, 1973.; AC |
| 40.4 | 410. | N/A | Castellari, Francesconi, et al., 1984 | Based on data from 395. to 426. K.; AC |
| 40.3 | 286. | N/A | Radulescu and Alexa, 1938 | Based on data from 273. to 298. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference |
|---|---|---|---|---|
| 362.78 to 438.92 | 4.1033 ± 0.00099 | 1495.51 ± 0.67 | -63.598 ± 0.075 | Meyer and Hotz, 1973 |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 49.3 | 254. | Nitta and Seki, 1948 | Based on data from 243. to 265. K.; AC |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 1.33 | 245.2 | Nakamura, Suga, et al., 1980 | AC |
Entropy of fusion
| ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 38.5 | 221. | Gonthier-Vassal and Szwarc, 1998 | CAL |
| 5.2 | 242.6 |
Entropy of fusion
| ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 39.22 | 220.8 | Nakamura, Suga, et al., 1980, 2 | CAL |
| 5.42 | 245.2 |
Enthalpy of phase transition
| ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 8.6596 | 220.83 | crystaline, II | crystaline, I | Nakamura, Suga, et al., 1980 | DH |
| 1.3276 | 245.21 | crystaline, I | liquid | Nakamura, Suga, et al., 1980 | DH |
Entropy of phase transition
| ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 39.22 | 220.83 | crystaline, II | crystaline, I | Nakamura, Suga, et al., 1980 | DH |
| 5.414 | 245.21 | crystaline, I | liquid | Nakamura, Suga, et al., 1980 | DH |
Reaction thermochemistry data
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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
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
C6H9O- + =
By formula: C6H9O- + H+ = C6H10O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1533. ± 8.4 | kJ/mol | D-EA | Brinkman, Berger, et al., 1993 | gas phase; B |
| ΔrH° | 1531. ± 9.6 | kJ/mol | D-EA | Zimmerman, Jackson, et al., 1978 | gas phase; B |
| ΔrH° | 1544. ± 18. | kJ/mol | G+TS | Brickhouse and Squires, 1988 | gas phase; Between acetone, Me2C=NOH; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1501. ± 9.6 | kJ/mol | H-TS | Brinkman, Berger, et al., 1993 | gas phase; B |
| ΔrG° | 1498. ± 11. | kJ/mol | H-TS | Zimmerman, Jackson, et al., 1978 | gas phase; B |
| ΔrG° | 1511. ± 17. | kJ/mol | IMRB | Brickhouse and Squires, 1988 | gas phase; Between acetone, Me2C=NOH; B |
+
=
By formula: C6H10O + H2 = C6H12O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -75.86 ± 0.50 | kJ/mol | Cm | Wiberg, Crocker, et al., 1991 | liquid phase; ALS |
| ΔrH° | -63.51 ± 0.63 | kJ/mol | Chyd | Conn, Kistiakowsky, et al., 1939 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -64.5 ± 0.3 kJ/mol; At 355 K; ALS |
=
+
By formula: C6H12O = C6H10O + H2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 63.4 ± 2.3 | kJ/mol | Eqk | Kabo, Yursha, et al., 1988 | gas phase; Dehydrogenation; ALS |
+
=
+
By formula: H2O + C7H12O = C6H10O + CH4O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -13.63 ± 0.69 | kJ/mol | Eqk | Hine and Arata, 1976 | liquid phase; ALS |
+
=
+ 2
By formula: H2O + C8H16O2 = C6H10O + 2CH4O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 28.9 ± 0.1 | kJ/mol | Cm | Wiberg, Morgan, et al., 1994 | liquid phase; ALS |
+
=
+
By formula: C6H12O + C3H6O = C6H10O + C3H8O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.9 ± 1.9 | kJ/mol | Eqk | Fedoseenko, Yursha, et al., 1983 | gas phase; At 503 K; ALS |
+ 2
=
+
By formula: C6H10O + 2CH4O = H2O + C8H16O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -54. ± 1. | kJ/mol | Cm | Wiberg, Morgan, et al., 1994 | gas phase; ALS |
+
=
+
By formula: C6H10O + C5H10O = C6H12O + C5H8O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -11.6 ± 1.7 | kJ/mol | Eqk | Fedoseenko, Yursha, et al., 1984 | gas phase; ALS |
+
=
+
By formula: C6H10O + C3H8O = C6H12O + C3H6O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -9.9 ± 1.9 | kJ/mol | Eqk | Kabo, Yursha, et al., 1988 | gas phase; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
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
View reactions leading to C6H10O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 9.16 ± 0.02 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 841.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 811.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.0033 | EFD | Desfrancois, Abdoul-Carime, et al., 1994 | EA: 3.3 meV. Dipole-bound state.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.18 | PE | Loudet, Grimaud, et al., 1976 | LLK |
| 9.5 ± 0.2 | EI | Fortin, Forest, et al., 1973 | LLK |
| 9.16 ± 0.01 | PE | Cocksey, Eland, et al., 1971 | LLK |
| 9.14 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
| 9.14 ± 0.03 | PI | Vilesov, 1960 | RDSH |
| 9.29 | PE | Spanka and Rademacher, 1986 | Vertical value; LBLHLM |
| 9.18 | PE | Kovac and Klasinc, 1978 | Vertical value; LLK |
| 9.28 | PE | Hentrich, Gunkel, et al., 1974 | Vertical value; LLK |
| 9.14 ± 0.02 | PE | Chadwick, Frost, et al., 1971 | Vertical value; LLK |
De-protonation reactions
C6H9O- + =
By formula: C6H9O- + H+ = C6H10O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1533. ± 8.4 | kJ/mol | D-EA | Brinkman, Berger, et al., 1993 | gas phase; B |
| ΔrH° | 1531. ± 9.6 | kJ/mol | D-EA | Zimmerman, Jackson, et al., 1978 | gas phase; B |
| ΔrH° | 1544. ± 18. | kJ/mol | G+TS | Brickhouse and Squires, 1988 | gas phase; Between acetone, Me2C=NOH; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1501. ± 9.6 | kJ/mol | H-TS | Brinkman, Berger, et al., 1993 | gas phase; B |
| ΔrG° | 1498. ± 11. | kJ/mol | H-TS | Zimmerman, Jackson, et al., 1978 | gas phase; B |
| ΔrG° | 1511. ± 17. | kJ/mol | IMRB | Brickhouse and Squires, 1988 | gas phase; Between acetone, Me2C=NOH; B |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 1990. |
| NIST MS number | 114118 |
UV/Visible spectrum
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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
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
| Source | Grammaticakis, 1953 |
|---|---|
| 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. 883 |
| Instrument | n.i.g. |
| Melting point | -31 |
| Boiling point | 155.4 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 |
|---|---|---|---|---|---|
| Packed | C78, Branched paraffin | 130. | 854.1 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
| Capillary | SE-30 | 100. | 881. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Capillary | SE-30 | 110. | 883. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Capillary | SE-30 | 80. | 874. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Capillary | SE-30 | 90. | 877. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Packed | C78, Branched paraffin | 130. | 853.9 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
| Capillary | SPB-1 | 60. | 861. | Castello, Vezzani, et al., 1991 | N2; Column length: 60. m; Column diameter: 0.75 mm |
| Packed | Apolane | 130. | 857. | Dutoit, 1991 | Column length: 3.7 m |
| Packed | SE-30 | 150. | 895. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
| Packed | OV-1 | 120. | 883. | Valko, Papp, et al., 1984 | Gas Chrom Q; Column length: 2. m |
| Packed | Apiezon L | 70. | 851. | Jaworski, 1982 | Column length: 1.8 m |
| Packed | Apiezon L | 120. | 884. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 130. | 886. | Bogoslovsky, Anvaer, et al., 1978 | |
| Capillary | Squalane | 100. | 855.1 | Schomburg and Dielmann, 1973 | Column length: 100. m; Column diameter: 0.25 mm |
| Packed | Apiezon L | 130. | 888. | Paris and Alexandre, 1972 | Chromosorb W AW |
| Packed | Apiezon L | 100. | 867. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
| Packed | Apiezon L | 130. | 886. | 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 | 869. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
| Capillary | OV-101 | 872. | 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 | 874. | 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 |
|---|---|---|---|---|
| Capillary | BP-1 | 875. | Raina, Srivastava, et al., 2003 | 25. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min) |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Supelcowax-10 | 60. | 1301. | Castello, Vezzani, et al., 1991 | N2; Column length: 60. m; Column diameter: 0.75 mm |
| Packed | Carbowax 20M | 75. | 1310. | 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 | 1287. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1282. | Umano and Shibamoto, 1987 | He, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
| Capillary | Carbowax 20M | 1280. | 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 | 1281. | 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 | HP-5MS | 895. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | DB-1 | 851.7 | 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 | 896.8 | 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 | DB-5 | 894. | Dallüge, van Stee, et al., 2002 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-5 | 894. | Moio L., Rillo L., et al., 1996 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 220. C |
| Capillary | DB-5 | 891. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
| Packed | SE-30 | 881. | 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 |
|---|---|---|---|---|
| Capillary | 5 % Phenyl methyl siloxane | 896. | Yasuhara, Shiraishi, et al., 1997 | 25. m/0.31 mm/0.52 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min) |
| Packed | SE-30 | 881. | 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 | 1291. | 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 | 1291. | 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 | AT-Wax | 1275. | Pino and Marbot, 2001 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | DB-Wax | 1311. | Le Guen, Prost, et al., 2000 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 10. min |
| Capillary | CP-Wax 52CB | 1280. | Chevance and Farmer, 1999 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
| Capillary | CP-Wax 52CB | 1280. | Chevance and Farmer, 1999, 2 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
| Capillary | DB-Wax | 1315. | Shimoda, Peralta, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
| Capillary | DB-Wax | 1314. | Shimoda, Shigematsu, et al., 1995 | 60. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 50. C; Tend: 230. C |
| Capillary | DB-Wax | 1314. | Shimoda, Shigematsu, et al., 1995, 2 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C |
| Capillary | Supelcowax-10 | 1291. | 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 | 1296. | Vejaphan, Hsieh, et al., 1988 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
| Packed | Carbowax 20M | 1333. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1282. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Polydimethyl siloxane | 105. | 876. | Tello, Lebron-Aguilar, et al., 2009 | |
| Capillary | Polydimethyl siloxane | 75. | 866. | Tello, Lebron-Aguilar, et al., 2009 | |
| Capillary | Polydimethyl siloxane | 90. | 871. | Tello, Lebron-Aguilar, et al., 2009 | |
| Capillary | Methyl Silicone | 100. | 874. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | Methyl Silicone | 120. | 882. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | Methyl Silicone | 140. | 890. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | Methyl Silicone | 80. | 867. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
| Capillary | DB-1 | 60. | 879. | Shimadzu, 2003, 2 | 60. m/0.32 mm/1. μm, He |
| Capillary | OV-101 | 102. | 862. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Capillary | OV-101 | 106. | 864. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Capillary | OV-101 | 110. | 865. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Capillary | OV-101 | 114. | 866. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Capillary | OV-101 | 94. | 860. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Capillary | OV-101 | 98. | 862. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Capillary | OV-101 | 98. | 862. | Wang, Deng, et al., 1992 | Column length: 23. m; Column diameter: 0.50 mm |
| Packed | DC-400 | 150. | 894. | 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 | VF-5 MS | 896. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | VF-5 MS | 897. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | OV-101 | 864. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C |
| Capillary | HP-5 | 903. | Radulovic, Dordevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Hydrogen, 5. K/min; Tstart: 70. C; Tend: 290. C |
| Capillary | ZB-1 | 854. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | ZB-1 | 858. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | ZB-1 | 867. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | BP-1 | 871. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-1 | 858. | Lu, Yu, et al., 1997 | 60. m/0.32 mm/1. μm, He, 40. C @ 2. min, 2. K/min, 280. C @ 40. min |
| Capillary | DB-5 | 894. | Moio, Dekimpe, et al., 1993 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 220. C |
| Capillary | DB-1 | 854. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
| Capillary | OV-101 | 858. | Stern, Flath, et al., 1985 | 50. C @ 0.1 min, 4. K/min, 225. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 MS | 875. | Zhu, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (2.8 min) 5.5 0C/min -> 140 0C (1 min) 4.5 oC/min -> 220 0C -> 225 0C (2 min) 3.4 0C/min -> 265 0C (5 min) |
| Capillary | DB-5 MS | 894. | Zhu, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (2.8 min) 5.5 0C/min -> 140 0C (1 min) 4.5 oC/min -> 220 0C -> 225 0C (2 min) 3.4 0C/min -> 265 0C (5 min) |
| Capillary | BP-5 | 895. | Helsper, Bücking, et al., 2006 | 30. m/0.25 mm/1. μm, He; Program: 40C(2min) => 4C/min => 150C => 8C/min => 250C (15min) |
| Capillary | Methyl Silicone | 871. | Blunden, Aneja, et al., 2005 | 60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) |
| Capillary | SE-30 | 875. | Vinogradov, 2004 | Program: not specified |
| Capillary | BPX-5 | 898. | Machiels, van Ruth, et al., 2003 | 60. m/0.32 mm/1. μm, He; Program: 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) |
| Capillary | SPB-1 | 878. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
| Capillary | SPB-1 | 862.0 | Chang, Giang, et al., 1993 | 30. m/0.53 mm/1.5 μm; Program: 35C (6min) => 3C/min => 100C => 6C/min => 250C => 30C => 260C (2.5min) |
| Capillary | SPB-1 | 878. | 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 | 875. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
| Capillary | SE-30 | 857. | Ibrahim and Suffet, 1988 | N2; Column length: 60. m; Column diameter: 0.32 mm; Program: 50C(8min) => 3C/min => 150C => 35C/min => 275C (10min) |
| Capillary | OV-101 | 875. | Shibamoto, 1987 | Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 900. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | OV-1 | 855. | 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. | 1302. | Shimadzu, 2003, 2 | 50. m/0.32 mm/1. μm, He |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1281. | Lin, Cai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 2. min, 3. K/min, 230. C @ 20. min |
| Capillary | DB-Wax | 1281. | Hayata, Sakamoto, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min |
| Capillary | DB-Wax | 1320. | Iwatsuki, Mizota, et al., 1999 | 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C |
| Capillary | DB-Wax | 1285. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | TC-Wax | 1299. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
| Capillary | DB-Wax | 1273. | Chung, Eiserich, et al., 1993 | 60. C @ 4. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1285. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-Wax | 1311. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-Wax | 1314. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Carbowax 20M | 1306. | Vinogradov, 2004 | Program: not specified |
| Capillary | Supelcowax-10 | 1306. | Jung, Kim, et al., 2001 | Program: not specified |
| Capillary | DB-Wax | 1289. | Peng, Yang, et al., 1991 | Program: not specified |
| Capillary | Carbowax 20M | 1306. | Shibamoto, 1987 | Program: not specified |
| Capillary | Carbowax 20M | 1275. | Ramsey and Flanagan, 1982 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 139.80 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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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Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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