Pentane, 3-methyl-
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChIKey: PFEOZHBOMNWTJB-UHFFFAOYSA-N
- CAS Registry Number: 96-14-0
- 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: 3-Methylpentane; (C2H5)2CHCH3; UN 1208; UN 2462
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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 | -171.6 ± 0.96 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 382.88 ± 0.67 | J/mol*K | N/A | Finke H.L., 1973 | The entropy values S(323.8 K)=397.46 and S(336.5 K)=400.66 J/mol*K were calculated by [ Scott D.W., 1974] from the experimental data [ Finke H.L., 1973].; GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
98.91 | 200. | Scott D.W., 1974, 2 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, Scott D.W., 1974, 2]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT |
129.83 | 273.15 | ||
140.1 ± 0.4 | 298.15 | ||
140.88 | 300. | ||
181.17 | 400. | ||
217.48 | 500. | ||
248.95 | 600. | ||
275.73 | 700. | ||
298.74 | 800. | ||
318.82 | 900. | ||
335.98 | 1000. | ||
351.04 | 1100. | ||
364.01 | 1200. | ||
376.56 | 1300. | ||
384.93 | 1400. | ||
397.48 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
154.31 | 332.10 | Waddington G., 1949 | GT |
168.41 | 367.55 | ||
181.71 | 402.35 | ||
194.64 | 436.20 | ||
207.32 | 471.15 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
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 |
---|---|---|---|---|---|
Tboil | 336.4 ± 0.4 | K | AVG | N/A | Average of 53 out of 57 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 155.15 | K | N/A | Hoog, Smittenberg, et al., 1937 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 155.15 | K | N/A | Bruun and Hicks-Brunn, 1930 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 110.25 | K | N/A | Finke and Messerly, 1973 | Uncertainty assigned by TRC = 0.006 K; by extrapolation of 1/f to 0; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 504. ± 4. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 31.1 ± 0.6 | bar | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.368 | l/mol | N/A | Daubert, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.72 ± 0.02 | mol/l | N/A | Daubert, 1996 | |
ρc | 2.72 | mol/l | N/A | Genco, Teja, et al., 1980 | Uncertainty assigned by TRC = 0.06 mol/l; TRC |
ρc | 2.73 | mol/l | N/A | Kay, 1946 | Uncertainty assigned by TRC = 0.02 mol/l; by extrapolation of rectilinear diameter to Tc; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 30.3 ± 0.2 | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
28.06 | 336.4 | N/A | Majer and Svoboda, 1985 | |
29.9 | 331. | N/A | Loras, Aucejo, et al., 1999 | Based on data from 316. to 361. K.; AC |
30.5 | 308. | A | Stephenson and Malanowski, 1987 | Based on data from 293. to 338. K.; AC |
29.5 ± 0.1 | 313. | C | Majer, Svoboda, et al., 1979 | AC |
28.3 ± 0.1 | 333. | C | Majer, Svoboda, et al., 1979 | AC |
27.0 ± 0.1 | 353. | C | Majer, Svoboda, et al., 1979 | AC |
30.00 ± 0.008 | 303.1 | C | Waddington, Smith, et al., 1949 | ALS |
30.0 ± 0.1 | 303. | C | Waddington, Smith, et al., 1949 | AC |
28.8 ± 0.1 | 324. | C | Waddington, Smith, et al., 1949 | AC |
28.1 ± 0.1 | 336. | C | Waddington, Smith, et al., 1949 | AC |
30.2 | 303. | MM | Willingham, Taylor, et al., 1945 | Based on data from 288. to 337. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | 298. to 353. |
---|---|
A (kJ/mol) | 45.24 |
α | 0. |
β | 0.2703 |
Tc (K) | 504.4 |
Reference | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|
288.44 to 337.23 | 3.97377 | 1152.368 | -46.021 | Williamham, Taylor, et al., 1945 |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
5.31 | 110.3 | Domalski and Hearing, 1996 | AC |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
5.3032 | 110.26 | crystaline, I | liquid | Finke and Messerly, 1973, 2 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
48.101 | 110.26 | crystaline, I | liquid | Finke and Messerly, 1973, 2 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: 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: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -124.6 ± 0.54 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
ΔrH° | -125.8 ± 2.6 | kJ/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Dioxane |
ΔrH° | -128.1 ± 1.8 | kJ/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Hexane |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.2 ± 0.79 | kJ/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -110.6 ± 0.44 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -110.1 ± 0.56 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -115.8 ± 0.36 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -236. | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 | liquid phase |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.92 ± 0.46 | kJ/mol | Eqk | Roganov, Kabo, et al., 1972 | gas phase; At 368 K |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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 |
---|---|---|---|
10.04 | EST | Luo and Pacey, 1992 | LL |
9.82 | EQ | Lias, Ausloos, et al., 1976 | LLK |
10.08 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C4H8+ | 10.58 ± 0.015 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 10.95 ± 0.07 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H10+ | 10.70 ± 0.055 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H11+ | 10.86 ± 0.085 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID (NEAT); Not specified, most likely a grating or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-620, AND 10% CCl4 FOR 620-240 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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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 | Japan AIST/NIMC Database- Spectrum MS-NW-1215 |
NIST MS number | 227827 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 40. | 582.8 | Chen, Liang, et al., 2001 | He; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 60. | 583.7 | Chen, Liang, et al., 2001 | He; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 585. | Heinzen, Soares, et al., 1999 | |
Capillary | OV-101 | 0. | 581. | Skrbic, 1997 | |
Capillary | OV-101 | 0. | 581. | Skrbic, 1997 | |
Packed | Squalane | 78.5 | 586.2 | Zhang and Lu, 1996 | |
Capillary | CP Sil 2 | 60. | 583.8 | Estel, Mohnke, et al., 1995 | 100. m/0.25 mm/0.25 μm |
Capillary | OV-101 | 150. | 588.4 | Cha and Lee, 1994 | Column length: 20. m; Column diameter: 0.5 mm |
Capillary | OV-101 | 180. | 590.1 | Cha and Lee, 1994 | Column length: 20. m; Column diameter: 0.5 mm |
Capillary | Squalane | 25. | 583. | Hilal, Carreira, et al., 1994 | |
Capillary | DB-1 | 60. | 584.4 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.25 μm |
Capillary | PONA | 60. | 584.5 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.5 μm |
Capillary | PONA | 60. | 584.6 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.5 μm |
Capillary | DB-1 | 60. | 584.5 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 1. μm |
Capillary | OV-101 | 60. | 584.2 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.2 μm |
Capillary | CP Sil 5 CB | 20. | 583. | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
Capillary | BP-1 | 0. | 581. | Skrbic and Cvejanov, 1992 | 15. m/0.53 mm/1.0 μm, N2 |
Capillary | PoraPLOT Q | 100. | 592. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | PoraPLOT Q | 160. | 590. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | HP-1 | 60. | 585. | Bangjie, Yijian, et al., 1988 | N2; Column length: 25. m; Column diameter: 0.20 mm |
Capillary | HP-1 | 60. | 585. | Bangjie, Yijian, et al., 1988 | N2; Column length: 25. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 40. | 577. | Laub and Purnell, 1988 | |
Capillary | OV-101 | 60. | 578. | Laub and Purnell, 1988 | |
Capillary | OV-101 | 80. | 579. | Laub and Purnell, 1988 | |
Capillary | Squalane | 50. | 583.8 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 584.9 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 50. | 584.6 | Papazova, Milina, et al., 1988 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 40. | 583.1 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | OV-101 | 50. | 583.8 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | OV-101 | 60. | 584.1 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | OV-101 | 70. | 584.8 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | DB-1 | 60. | 584.4 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 584.5 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Capillary | OV-1 | 50. | 584. | Anders, Scheller, et al., 1982 | Column length: 55. m; Column diameter: 0.21 mm |
Packed | Apiezon L | 70. | 578. | Jaworski, 1982 | Column length: 1.8 m |
Capillary | OV-101 | 50. | 584. | Johansen and Ettre, 1982 | 100. m/0.27 mm/0.20 μm |
Capillary | OV-101 | 50. | 584. | Johansen and Ettre, 1982 | 55. m/0.27 mm/0.9 μm |
Capillary | SF-96 | 50. | 583. | Johansen and Ettre, 1982 | 91.4 m/0.31 mm/0.20 μm |
Capillary | OV-1 | 40. | 577. | Nijs and Jacobs, 1981 | He; Column length: 150. m; Column diameter: 0.50 mm |
Packed | Triacontane | 70. | 585. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | Triacontane | 80. | 585. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | Squalane | 70. | 585. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | Squalane | 80. | 586. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | OV-1 | 80. | 585. | Dimov and Papazova, 1979 | Chromosorb W AW DMCS (80-100 mesh); Column length: 4. m |
Packed | SE-30 | 80. | 585. | Dimov and Papazova, 1979 | Chromosorb W AW DMCS (80-100 mesh); Column length: 4. m |
Capillary | Squalane | 86. | 584.6 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 60. | 585. | Chretien and Dubois, 1976 | |
Capillary | Squalane | 100. | 584. | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 585.3 | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 584. | Rijks, van den Berg, et al., 1974 | |
Capillary | Squalane | 50. | 584. | Rijks, van den Berg, et al., 1974 | |
Capillary | Squalane | 70. | 585. | Rijks, van den Berg, et al., 1974 | |
Capillary | Squalane | 70. | 585. | Rijks, van den Berg, et al., 1974 | |
Capillary | Squalane | 50. | 584. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 585. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Packed | SF-96 | 100. | 586.3 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 110. | 586.74 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 120. | 587.87 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 80. | 585.66 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 90. | 585.89 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Capillary | OV-101 | 50. | 584. | Pacáková, Hoch, et al., 1973 | 25. m/0.25 mm/1.39 μm, N2 |
Capillary | OV-101 | 60. | 584. | Pacáková, Hoch, et al., 1973 | 25. m/0.25 mm/1.39 μm, N2 |
Capillary | Squalane | 27. | 583.01 | Schomburg and Dielmann, 1973 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 581. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 581. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 582. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 582. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 583. | Sidorov, Petrova, et al., 1972 | |
Capillary | Squalane | 70. | 584.5 | Dimov and Schopov, 1971 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | SE-30 | 75. | 585. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m |
Packed | Squalane | 100. | 586. | Robinson and Odell, 1971 | N2, Embacel; Column length: 3.0 m |
Capillary | Squalane | 70. | 585. | Cramers, Rijks, et al., 1970 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 585. | Cramers, Rijks, et al., 1970 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 585. | Cramers, Rijks, et al., 1970 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | SE-30 | 80. | 583. | Mitra and Saha, 1970 | N2 |
Packed | Squalane | 25. | 584. | Mitra and Saha, 1970 | N2 |
Packed | Squalane | 80. | 585. | Mitra and Saha, 1970 | N2 |
Capillary | Squalane | 40. | 584. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 583. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 584. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 585. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 586. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 30. | 582.5 | Tourres, 1967 | H2; Column length: 10. m |
Packed | Squalane | 50. | 584.5 | Tourres, 1967 | H2; Column length: 10. m |
Capillary | Squalane | 30. | 583. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 584. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 585. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Packed | SE-30 | 70. | 584. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
Packed | Squalane | 100. | 586. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 22. | 583. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 30. | 583. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 40. | 584. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 55. | 585. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 60. | 584. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 70. | 586. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 80. | 585. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 26. | 583. | Zulaïca and Guiochon, 1966 | Column length: 10. m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 578. | Hayes and Pitzer, 1982 | 110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C |
Capillary | Apiezon L | 581. | Louis, 1971 | N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 585.5 | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Capillary | DB-1 | 584. | Hoekman, 1993 | 60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 130. | 577. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Packed | Carbowax 20M | 70. | 581. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 580. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | SPB-5 | 579. | Deport, Ratel, et al., 2006 | 60. m/0.32 mm/1. μm, He, 40. C @ 5. min, 3. K/min, 230. C @ 5. min |
Capillary | Petrocol DH | 577.0 | 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 | SPB-1 | 589.49 | LECO Corporation, 2003 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 10. K/min, 250. C @ 2. min |
Capillary | SPB-1 | 590.18 | LECO Corporation, 2003 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 10. K/min, 250. C @ 2. min |
Capillary | DB-5 | 579.0 | 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-101 | 578.6 | Yin, Liu, et al., 2001 | N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C |
Capillary | Petrocol DH | 577.12 | Subramaniam, Bochniak, et al., 1994 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Petrocol DH | 577.14 | Subramaniam, Bochniak, et al., 1994 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Ultra-1 | 581. | Olson, Sinkevitch, et al., 1992 | 4. K/min; Tstart: -40. C; Tend: 230. C |
Capillary | Petrocol DH | 577.22 | White, Douglas, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Petrocol DH | 577.32 | White, Douglas, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Petrocol DH | 577. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | HP-1 | 583.7 | Bangjie, Xijian, et al., 1987 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.2 mm; Tstart: 30. C |
Capillary | HP-1 | 583.4 | Bangjie, Xijian, et al., 1987 | N2, 2. K/min; Column length: 25. m; Column diameter: 0.2 mm; Tstart: 30. C |
Capillary | HP-1 | 583.1 | Bangjie, Xijian, et al., 1987 | N2, 30. C @ 5. min, 5. K/min; Column length: 25. m; Column diameter: 0.2 mm |
Capillary | OV-101 | 578. | Hayes and Pitzer, 1981 | 108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 581. | Zaikin and Borisov, 2002 | He; Column length: 30. m; Column diameter: 0.25 mm; Program: 30C => 5K/min=120C => 10C/min => 270C |
Packed | SE-30 | 576. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Capillary | OV-101 | 579. | Wu and Lu, 1984 | Program: not specified |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 40. | 583. | Li and Deng, 1998 | N2; Column length: 51. m; Column diameter: 0.25 mm |
Capillary | Methyl Silicone | 50. | 584. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Capillary | OV-101 | 50. | 584. | Wu and Lu, 1984, 2 | |
Capillary | OV-101 | 70. | 584. | Wu and Lu, 1984, 2 | |
Capillary | Squalane | 100. | 586. | Dimov N., 1976 | |
Capillary | Squalane | 70. | 585. | Dimov N., 1976 | |
Packed | Synachrom | 150. | 591. | Dufka, Malinsky, et al., 1971 | Helium, Synachrom (60-80 mesh); Column length: 1.5 m |
Packed | Synachrom | 150. | 595. | Dufka, Malinsky, et al., 1971 | Helium, Synachrom (60-80 mesh); Column length: 1.5 m |
Capillary | Squalane | 86. | 578. | Vigdergauz and Martynov, 1971 | He; Column length: 150. m; Column diameter: 0.35 mm |
Capillary | Apiezon L | 40. to 190. | 583. | Mann, Mühlstädt, et al., 1967 | Column length: 2. m |
Capillary | Squalane | 70. | 585. | Schomburg, 1966 | |
Packed | Methyl Silicone | 50. | 585. | Huguet, 1961 | Nitrogen, Celite C-22; Column length: 2.5 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 582. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | Petrocol DH | 584. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | PONA | 578. | Zhang, Ding, et al., 2009 | 50. m/0.20 mm/0.50 μm, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min |
Capillary | OV-1 | 578.0 | Krkosova, Kubinec, et al., 2007 | 100. m/0.32 mm/0.25 μm, Helium, 5. K/min, 310. C @ 5. min; Tstart: 30. C |
Capillary | 5 % Phenyl methyl siloxane | 576. | Ramirez R. and Cava R., 2007 | 30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min |
Capillary | 5 % Phenyl methyl siloxane | 578. | Ramirez R. and Cava R., 2007 | 30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min |
Capillary | HP-5 | 580.8 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Capillary | 5 % Phenyl methyl siloxane | 577. | Ramírez, Estévez, et al., 2004 | 0. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min |
Capillary | SE-54 | 595. | Bellesia, Pinetti, et al., 2001 | 25. m/0.20 mm/0.50 μm, He, 35. C @ 2. min, 5. K/min; Tend: 250. C |
Capillary | BP-1 | 579. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | Methyl Silicone | 577.56 | Baraldi, Rapparini, et al., 1999 | 60. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | OV-101 | 583. | Orav, Kailas, et al., 1999 | 50. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C |
Capillary | SE-54 | 578. | Guan, Li, et al., 1995 | 60. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C |
Capillary | DB-1 | 580. | Ciccioli, Cecinato, et al., 1992 | 60. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; Tend: 240. C |
Capillary | OV-1 | 575.8 | Durand, Boscher, et al., 1987 | 50. m/0.2 mm/0.52 μm, He, 35. C @ 10. min, 1.1 K/min; Tend: 150. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 576. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
Capillary | Methyl Silicone | 586. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 584. | Feng and Mu, 2007 | Program: not specified |
Capillary | Methyl Silicone | 584. | 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 | HP-5 | 577. | Garcia-Estaban, Ansorena, et al., 2004 | 50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) |
Capillary | DB-5 | 577. | Garcia-Estaban, Ansorena, et al., 2004, 2 | 50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) |
Capillary | OV-101 | 585. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 585. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | PONA | 585. | Perkin Elmer Instruments, 2002 | Column length: 100. m; Phase thickness: 0.50 μm; Program: not specified |
Capillary | Polydimethyl siloxanes | 579. | Yin, Guo, et al., 2001 | Program: not specified |
Capillary | DB-1 | 584. | Zhu and Wang, 2001 | Program: not specified |
Capillary | Methyl Silicone | 584. | Spieksma, 1999 | Program: not specified |
Capillary | OV-1 | 584. | Zhu and He, 1999 | Program: not specified |
Capillary | OV-1 | 584. | Zhu and He, 1999 | Program: not specified |
Capillary | SE-54 | 584. | Zhu and He, 1999 | Program: not specified |
Capillary | SE-54 | 585. | Zhu and He, 1999 | Program: not specified |
Capillary | SPB-1 | 581. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | DB-5 | 570. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Capillary | Methyl Silicone | 573. | Xu, Chu, et al., 1995 | Program: not specified |
Capillary | DB-1 | 576. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
Capillary | DB-1 | 576. | Ciccioli, Brancaleoni, et al., 1993 | 60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min |
Capillary | OV-101 | 581. | Skrbic and Cvejanov, 1993 | Program: not specified |
Capillary | SPB-1 | 581. | 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 | DB-1 | 571. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
Capillary | DB-1 | 576. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
Capillary | SE-52 | 580. | van Langenhove and Schamp, 1986 | Column length: 100. m; Column diameter: 0.50 mm; Program: not specified |
Capillary | Squalane | 580. | Petrov, 1984 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 584. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Packed | SE-30 | 588. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
Packed | Squalane | 584. | Robinson and Odell, 1971 | N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold) |
Packed | SE-30 | 588. | Robinson and Odell, 1971, 2 | Chrom W; Column length: 6.1 m; Program: 50C(10min) => 20C/min(2min) => 90C(6min) => 10C/min(6min) => (hold at 150C) |
Packed | Squalane | 584. | Robinson and Odell, 1971, 2 | Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min(5min) => 4C/min(15min) => (hold at 95C) |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Unified equation between Kováts indices on different stationary phases for select types of compounds,
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Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Pc Critical pressure S°gas Entropy of gas at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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