Butane, 2-methyl-
- Formula: C5H12
- Molecular weight: 72.1488
- IUPAC Standard InChIKey: QWTDNUCVQCZILF-UHFFFAOYSA-N
- CAS Registry Number: 78-78-4
- 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: iso-Pentane; 1,1,2-Trimethylethane; 2-Methylbutane; iso-C5H12; Ethyldimethylmethane; Isoamylhydride; Exxsol isopentane S; 1,1-Dimethylpropane; Methylbutane; NSC 119476
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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 | -36.73 ± 0.14 | kcal/mol | Ccb | Good, 1970 | ALS |
ΔfH°gas | -36.84 ± 0.23 | kcal/mol | Cm | Pilcher and Chadwick, 1967 | ALS |
ΔfH°gas | -36.92 ± 0.20 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -843.31 ± 0.22 | kcal/mol | Cm | Pilcher and Chadwick, 1967 | Corresponding ΔfHºgas = -36.84 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -843.36 ± 0.15 | kcal/mol | Cm | Knowlton and Rossini, 1939 | Corresponding ΔfHºgas = -36.79 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -843.11 ± 0.84 | kcal/mol | Ccb | Roth and Pahlke, 1936 | Reanalyzed by Cox and Pilcher, 1970, Original value = -843.45 kcal/mol; Corresponding ΔfHºgas = -37.04 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
20.30 | 200. | Scott D.W., 1974 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculations [ Pitzer K.S., 1946, Scott D.W., 1951].; GT |
26.379 | 273.15 | ||
28.41 ± 0.1 | 298.15 | ||
28.561 | 300. | ||
36.539 | 400. | ||
43.800 | 500. | ||
50.201 | 600. | ||
55.700 | 700. | ||
60.500 | 800. | ||
64.699 | 900. | ||
68.401 | 1000. | ||
71.599 | 1100. | ||
74.400 | 1200. | ||
77.000 | 1300. | ||
79.001 | 1400. | ||
80.999 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.950 ± 0.088 | 317.20 | Scott D.W., 1951 | GT |
33.25 ± 0.10 | 358.15 | ||
36.72 ± 0.11 | 402.30 | ||
40.24 ± 0.12 | 449.20 | ||
42.93 ± 0.13 | 487.05 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -42.58 ± 0.21 | kcal/mol | Ccb | Good, 1970 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -42.76 ± 0.14 kcal/mol; ALS |
ΔfH°liquid | -42.86 ± 0.20 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -837.57 ± 0.20 | kcal/mol | Ccb | Good, 1970 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -837.39 ± 0.11 kcal/mol; Corresponding ΔfHºliquid = -42.58 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -837.30 ± 0.18 | kcal/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºliquid = -42.85 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 62.239 | cal/mol*K | N/A | Guthrie and Huffman, 1943 | DH |
S°liquid | 62.390 | cal/mol*K | N/A | Schumann, Aston, et al., 1942 | DH |
S°liquid | 60.80 | cal/mol*K | N/A | Parks, Huffman, et al., 1930 | Extrapolation below 90 K, 57.49 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
39.32 | 298.3 | Czarnota, 1988 | T = 289 to 299 K. p = 0.1 MPa. Unsmoothed experimental datum. Cp values provided over the pressure range 0.1 to 820 MPa.; DH |
39.400 | 298.15 | Guthrie and Huffman, 1943 | T = 13 to 300 K.; DH |
40.490 | 290. | Schumann, Aston, et al., 1942 | T = 20 to 290 K.; DH |
37.60 | 275.8 | Parks, Huffman, et al., 1930 | T = 80 to 276 K. Value is unsmoothed experimental datum.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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
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 | 301.1 ± 0.2 | K | AVG | N/A | Average of 67 out of 76 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 113. ± 1. | K | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 113.37 | K | N/A | Guthrie and Huffman, 1943, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 113.39 | K | N/A | Schumann, Aston, et al., 1942, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 112.6 | K | N/A | Parks, Huffman, et al., 1930, 2 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 461. ± 5. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 33.4 ± 0.5 | atm | N/A | Daubert, 1996 | |
Pc | 33.37 | atm | N/A | Das, Reed, et al., 1977 | Uncertainty assigned by TRC = 0.5000 atm; TRC |
Pc | 33.660 | atm | N/A | Vohra and Kobe, 1959 | Uncertainty assigned by TRC = 0.09998 atm; TRC |
Pc | 32.919 | atm | N/A | Young, 1910 | Uncertainty assigned by TRC = 0.658 atm; TRC |
Pc | 32.27 | atm | N/A | Altschul, 1893 | Uncertainty assigned by TRC = 0.9679 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.306 | l/mol | N/A | Daubert, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.27 ± 0.05 | mol/l | N/A | Daubert, 1996 | |
ρc | 3.247 | mol/l | N/A | Holcomb, Magee, et al., 1995 | Uncertainty assigned by TRC = 0.06 mol/l; TRC |
ρc | 3.27 | mol/l | N/A | Das, Reed, et al., 1977 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
ρc | 3.27 | mol/l | N/A | Vohra and Kobe, 1959 | Uncertainty assigned by TRC = 0.1 mol/l; TRC |
ρc | 3.247 | mol/l | N/A | Young, 1910 | Uncertainty assigned by TRC = 0.06 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 6.028 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 5.93 | kcal/mol | N/A | Reid, 1972 | AC |
ΔvapH° | 5.94 ± 0.03 | kcal/mol | V | Scott, McCullough, et al., 1951 | flow calorimeter and metal cycling vaporizer; ALS |
ΔvapH° | 5.98 | kcal/mol | C | Schumann, Aston, et al., 1942 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.901 | 301. | N/A | Majer and Svoboda, 1985 | |
5.9350 | 293.95 | N/A | Schumann, Aston, et al., 1942 | P = 79.15 kPa; DH |
6.43 | 270. | N/A | Ewing and Goodwin, 1991 | Based on data from 255. to 323. K.; AC |
6.81 | 231. | A | Stephenson and Malanowski, 1987 | Based on data from 216. to 323. K.; AC |
6.02 | 315. | A | Stephenson and Malanowski, 1987 | Based on data from 300. to 460. K.; AC |
6.02 | 335. | A | Stephenson and Malanowski, 1987 | Based on data from 320. to 391. K.; AC |
5.93 | 400. | A | Stephenson and Malanowski, 1987 | Based on data from 385. to 416. K.; AC |
6.05 | 427. | A | Stephenson and Malanowski, 1987 | Based on data from 412. to 460. K.; AC |
5.83 | 310. | N/A | Das, Reed, et al., 1977, 2 | AC |
5.14 | 350. | N/A | Das, Reed, et al., 1977, 2 | AC |
4.30 | 390. | N/A | Das, Reed, et al., 1977, 2 | AC |
3.08 | 430. | N/A | Das, Reed, et al., 1977, 2 | AC |
7.22 | 205. | N/A | Stull, 1947 | Based on data from 190. to 300. K.; AC |
6.26 | 295. | MM | Willingham, Taylor, et al., 1945 | Based on data from 289. to 301. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
279. to 301. | 9.326 | 0.267 | 460.4 | Majer and Svoboda, 1985 |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
20.19 | 293.95 | Schumann, Aston, et al., 1942 | P; DH |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
190.3 to 300.9 | 3.90364 | 1018.516 | -40.081 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
300.9 to 453.5 | 3.96612 | 1021.864 | -43.231 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
289.44 to 301.74 | 3.90886 | 1020.012 | -40.053 | Williamham, Taylor, et al., 1945 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.2322 | 113.37 | Guthrie and Huffman, 1943 | DH |
1.226 | 113.39 | Schumann, Aston, et al., 1942 | DH |
1.23 | 113.4 | Domalski and Hearing, 1996 | AC |
1.222 | 112.6 | Parks, Huffman, et al., 1930 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
10.87 | 113.37 | Guthrie and Huffman, 1943 | DH |
10.81 | 113.39 | Schumann, Aston, et al., 1942 | DH |
10.81 | 113.4 | Domalski and Hearing, 1996 | CAL |
10.85 | 112.6 | Parks, Huffman, et al., 1930 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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 + C5H10 = C5H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -30.341 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1937 | gas phase; At 355 °K |
ΔrH° | -28.25 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -28.49 ± 0.36 kcal/mol; At 355 K |
By formula: H2 + C5H10 = C5H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -30.19 ± 0.06 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1937 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -30.34 ± 0.06 kcal/mol; At 355 °K |
By formula: C5H12 = C5H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -1.861 | kcal/mol | Eqk | Pines, Kvetinskas, et al., 1945 | gas phase; Heat of isomerization |
By formula: H2 + C5H10 = C5H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -26.68 ± 0.06 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.00072 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.00073 | L | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, 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 evaluated as indicated in comments:
L - Sharon G. Lias
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.32 ± 0.05 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.21 | PI | Traeger, Hudson, et al., 1996 | T = 0K; LL |
10.18 | EST | Luo and Pacey, 1992 | LL |
10.22 | PI | Traeger, 1981 | LLK |
10.3 ± 0.1 | PE | Bieri, Burger, et al., 1977 | LLK |
10.50 ± 0.05 | EI | Flesch and Svec, 1973 | LLK |
10.32 | PE | Dewar and Worley, 1969 | RDSH |
10.32 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.94 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
11.0 ± 0.1 | PE | Bieri, Burger, et al., 1977 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H6+ | 10.66 | C2H6 | PI | Traeger, Hudson, et al., 1996 | T = 0K; LL |
C3H6+ | 10.84 ± 0.025 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C3H7+ | 11.06 | C2H5 | PI | Traeger, Hudson, et al., 1996 | T = 0K; LL |
C3H7+ | 11.15 ± 0.05 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H8+ | 10.72 | CH4 | PI | Traeger, Hudson, et al., 1996 | T = 0K; LL |
C4H8+ | 10.74 ± 0.02 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 10.96 | CH3 | PI | Traeger, Hudson, et al., 1996 | T = 0K; LL |
C4H9+ | 10.87 | CH3 | PI | Traeger, 1981 | LLK |
C4H9+ | 11.15 ± 0.07 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 61287 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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 | Squalane | 100. | 475. | Heinzen, Soares, et al., 1999 | |
Capillary | CP Sil 2 | 60. | 474.2 | Estel, Mohnke, et al., 1995 | 100. m/0.25 mm/0.25 μm |
Capillary | OV-101 | 40. | 469. | Laub and Purnell, 1988 | |
Capillary | OV-101 | 60. | 470. | Laub and Purnell, 1988 | |
Capillary | OV-101 | 80. | 470. | Laub and Purnell, 1988 | |
Capillary | Squalane | 50. | 475.8 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 475.4 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 50. | 474.9 | Papazova, Milina, et al., 1988 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-1 | 20. | 468. | Nijs and Jacobs, 1981 | He; Column length: 150. m; Column diameter: 0.50 mm |
Capillary | Squalane | 50. | 474.9 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 474.5 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 475.4 | Bajus, Veselý, et al., 1979, 2 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 475. | Bajus, Veselý, et al., 1979, 2 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 60. | 475. | Chretien and Dubois, 1976 | |
Capillary | Squalane | 100. | 475.6 | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 475. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 476. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 27. | 474.37 | Schomburg and Dielmann, 1973 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 470. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 470. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 471. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 471. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 472. | Sidorov, Petrova, et al., 1972 | |
Packed | Squalane | 100. | 477. | Robinson and Odell, 1971 | N2, Embacel; Column length: 3.0 m |
Capillary | Squalane | 40. | 476. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 474. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 475. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 476. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 476. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 30. | 474. | Tourres, 1967 | H2; Column length: 10. m |
Packed | Squalane | 50. | 474. | Tourres, 1967 | H2; Column length: 10. m |
Capillary | Squalane | 30. | 474. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 474. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 474. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Packed | SE-30 | 70. | 478. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
Packed | Squalane | 100. | 477. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 22. | 474. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 30. | 474. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 40. | 475. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 55. | 473. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 60. | 475. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 70. | 474. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 80. | 476. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 26. | 476. | 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 | 465. | 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 | 461. | 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 | 477.5 | 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 | 477. | 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. | 467. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Packed | Carbowax 20M | 70. | 471. | 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 | Petrocol DH | 464.9 | 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 | OV-101 | 466.1 | 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 | 465.35 | 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 | 465.39 | 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 | 467. | Olson, Sinkevitch, et al., 1992 | 4. K/min; Tstart: -40. C; Tend: 230. C |
Capillary | Petrocol DH | 465.11 | 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 | 465.18 | White, Douglas, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | OV-101 | 465. | 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 | OV-101 | 466. | 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. | 474. | Li and Deng, 1998 | N2; Column length: 51. m; Column diameter: 0.25 mm |
Capillary | Methyl Silicone | 50. | 475. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Capillary | OV-101 | 50. | 474. | Wu and Lu, 1984, 2 | |
Capillary | OV-101 | 70. | 475. | Wu and Lu, 1984, 2 | |
Packed | Methyl Silicone | 50. | 475. | 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 | 475. | 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 | 476. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | Ultra-ALLOY-5 | 480. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | HP-5 MS | 474. | Zenkevich, Makarov A.A., et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 2. K/min, 220. C @ 10. min; Tstart: 50. C |
Capillary | PONA | 465. | 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 | 466.2 | 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 | SE-54 | 464. | 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 | 464. | Ciccioli, Cecinato, et al., 1992 | 60. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Nonpolar | 475. | Staples and Zeiger, 2008 | Program: not specified |
Capillary | Methyl Silicone | 476. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 475. | Feng and Mu, 2007 | Program: not specified |
Capillary | Methyl Silicone | 475. | 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 | OV-101 | 475. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 475. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | PONA | 477. | Perkin Elmer Instruments, 2002 | Column length: 100. m; Phase thickness: 0.50 μm; Program: not specified |
Capillary | Polydimethyl siloxanes | 466. | Yin, Guo, et al., 2001 | Program: not specified |
Capillary | Methyl Silicone | 472. | Spieksma, 1999 | Program: not specified |
Capillary | Methyl Silicone | 474. | Xu, Chu, et al., 1995 | Program: not specified |
Capillary | SE-52 | 467. | van Langenhove and Schamp, 1986 | Column length: 100. m; Column diameter: 0.50 mm; Program: not specified |
Packed | SE-30 | 476. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
Packed | Squalane | 476. | Robinson and Odell, 1971 | N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold) |
Packed | SE-30 | 476. | 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 | 476. | 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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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Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
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Rotational isomerism and thermodynamic functions of 2-methylbutane and 2,3-dimethylbutane. Vapor heat capacity and heat of vaporization of 2-methylbutane,
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Thermal data. XVI. The heat capacity and entropy of isopentane. The absence of a reported anomaly,
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Heat capacity of 2-methylbutane at high pressures,
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Thermal data. XVI. the heat capacity and entropy of isopentane. the absence of a reported anomaly.,
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The Heat Capacity and Entropy, Heats of Fusion and Vaporization and the Vapor Pressures of Isopentane,
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Parks, Huffman, et al., 1930, 2
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Thermal Data on Organic Compounds VI. The Heat Capacities, Entropies and Free Energies of Some Saturated, Non-Benzenoid Hydrocarbons,
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PVT Surface and Thermodindynamic Properties of Isopentane.,
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Volumetric Behaviour and Critical Constants of Isopentane,
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Reid, Robert C.,
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Rotational isomerism and thermodynamic functions of 2-methylbutane and 2,3-dimethylbutane. Vapor heat capacity and heat of vaporization of 2-methylbutane,
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Ewing, M.B.; Goodwin, A.R.H.,
Vapour pressures of 2-methylbutane determined using comparative ebulliometry,
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Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
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Das, Reed, et al., 1977, 2
Das, Tarun R.; Reed, Charles O.; Eubank, Philip T.,
PVT surface and thermodynamic properties of neopentane,
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Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
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Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D.,
Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons,
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Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D.,
Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons,
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Dolliver, Gresham, et al., 1937
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Heats of organic reactions. V. Heats of hydrogenation of various hydrocarbons,
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Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E.,
Heats of organic reactions. III. Hydrogenation of some higher olefins,
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Pines, Kvetinskas, et al., 1945
Pines, H.; Kvetinskas, B.; Kassel, L.S.; Ipatieff, V.N.,
Determination of equilibrium constants for butanes and pentanes,
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Traeger, J.C.; Hudson, C.E.; McAdoo, D.J.,
A photoionization study of the ion-neutral complexes [CH3CH+CH3CH2CH3] and [CH3CH2CH+CH3CH3] in the gas phase: Formation, H-transfer and C-C bond formation between partners, and channeling of energy into dissociation,
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Luo, Y.-R.; Pacey, P.D.,
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Traeger, 1981
Traeger, J.C.,
Heat of formation of sec-butyl cation in the gas phase,
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Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
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Flesch and Svec, 1973
Flesch, G.D.; Svec, H.J.,
Fragmentation reactions in the mass spectrometer for C2-C5 alkanes,
J. Chem. Soc. Faraday Trans. 2, 1973, 69, 1187. [all data]
Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D.,
Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation,
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Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
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Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
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Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G.,
Photoionization of alkanes. Dissociation of excited molecular ions,
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Heinzen, Soares, et al., 1999
Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A.,
Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes,
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. [all data]
Estel, Mohnke, et al., 1995
Estel, D.; Mohnke; Biermans; Rotzsche,
The analysis of C4-C11 hydrocarbons in naphtha and reformate with a new apolar fused silica column,
J. Hi. Res. Chromatogr., 1995, 18, 7, 403-412, https://doi.org/10.1002/jhrc.1240180703
. [all data]
Laub and Purnell, 1988
Laub, R.J.; Purnell, J.H.,
Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 9, 649-660, https://doi.org/10.1002/jhrc.1240110908
. [all data]
Lunskii and Paizanskaya, 1988
Lunskii, M.Kh.; Paizanskaya, I.L.,
Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate,
Zh. Anal. Khim., 1988, 43, 127-135. [all data]
Papazova, Milina, et al., 1988
Papazova, D.; Milina, R.; Dimov, N.,
Comparative evaluation of retention of hydrocarbons present in the C5-petroleum fraction of methylsilicone and squalane phases,
Chromatographia, 1988, 25, 3, 177-180, https://doi.org/10.1007/BF02316441
. [all data]
Nijs and Jacobs, 1981
Nijs, H.H.; Jacobs, P.A.,
On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor,
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. [all data]
Bajus, Veselý, et al., 1979
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A.,
Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane,
Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 2, 135-142, https://doi.org/10.1021/i360070a012
. [all data]
Bajus, Veselý, et al., 1979, 2
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A.,
Steam cracking of hydrocarbons. 1. Pyrolysis of heptane,
Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 1, 30-37, https://doi.org/10.1021/i360069a007
. [all data]
Chretien and Dubois, 1976
Chretien, J.R.; Dubois, J.-E.,
New Perspectives in the Prediction of Kovats Indices,
J. Chromatogr., 1976, 126, 171-189, https://doi.org/10.1016/S0021-9673(01)84071-1
. [all data]
Lulova, Leont'eva, et al., 1976
Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N.,
Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines
in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53. [all data]
Rijks and Cramers, 1974
Rijks, J.A.; Cramers, C.A.,
High precision capillary gas chromatography of hydrocarbons,
Chromatographia, 1974, 7, 3, 99-106, https://doi.org/10.1007/BF02269819
. [all data]
Schomburg and Dielmann, 1973
Schomburg, G.; Dielmann, G.,
Identification by means of retention parameters,
J. Chromatogr. Sci., 1973, 11, 3, 151-159, https://doi.org/10.1093/chromsci/11.3.151
. [all data]
Sidorov, Petrova, et al., 1972
Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P.,
Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography
in Processes in chromatographic columns. Vol.17, 1972, 14-25. [all data]
Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L.,
A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices,
J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8
. [all data]
Matukuma, 1969
Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [all data]
Tourres, 1967
Tourres, D.A.,
Structural analysis of industrial butene dimers by gas chromatography,
J. Gas Chromatogr., 1967, 5, 1, 35-40, https://doi.org/10.1093/chromsci/5.1.35
. [all data]
Tourres, 1967, 2
Tourres, D.A.,
Structure moléculaire et rétention en chromatographie en phase gazeuse. Influence de la température sur l'indice de rétention d'alcanes isomères,
J. Chromatogr., 1967, 30, 357-377, https://doi.org/10.1016/S0021-9673(00)84168-0
. [all data]
Widmer, 1967
Widmer, H.,
Gas chromatographic identification of hydrocarbons using retention indices,
J. Gas Chromatogr., 1967, 5, 10, 506-510, https://doi.org/10.1093/chromsci/5.10.506
. [all data]
Evans, 1966
Evans, M.B.,
Retention indices of solutes on squalane, dinonyl phthalate, and polyethylene glycol 400,
J. Gas Chromatogr., 1966, 4, 1, 1-3, https://doi.org/10.1093/chromsci/4.1.1
. [all data]
Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G.,
Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs,
Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]
Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W.,
Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X
. [all data]
Louis, 1971
Louis, R.,
Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen,
Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [all data]
Haagen-Smit Laboratory, 1997
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Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°gas Enthalpy of combustion of gas at standard conditions 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 ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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