1-Propene, 2-methyl-
- Formula: C4H8
- Molecular weight: 56.1063
- IUPAC Standard InChIKey: VQTUBCCKSQIDNK-UHFFFAOYSA-N
- CAS Registry Number: 115-11-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Propene, 2-methyl-; γ-Butylene; Isobutene; Isobutylene; Isopropylidenemethylene; 1,1-Dimethylethylene; 2-Methyl-1-propene; 2-Methylpropene; iso-C4H8; Methylpropene; UN 1055; 1,1-Dimethylethene; 2-Methylpropylene
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar
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
C4H7- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1644. ± 7.5 | kJ/mol | Endo | Wenthold, Hu, et al., 1999 | gas phase; B |
ΔrH° | 1619. ± 8.4 | kJ/mol | D-EA | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrH° | 1633. ± 9.6 | kJ/mol | G+TS | Bartmess and Burnham, 1984 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1613. ± 7.9 | kJ/mol | H-TS | Wenthold, Hu, et al., 1999 | gas phase; B |
ΔrG° | 1588. ± 8.8 | kJ/mol | H-TS | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrG° | 1602. ± 9.2 | kJ/mol | IMRE | Bartmess and Burnham, 1984 | gas phase; B |
By formula: H4N+ + C4H8 = (H4N+ • C4H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 146. | kJ/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; condensation; M |
ΔrH° | 146. | kJ/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1990 | gas phase; forms t-C4H9NH3+; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 155. | J/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; condensation; M |
ΔrS° | 164. | J/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1990 | gas phase; forms t-C4H9NH3+; M |
By formula: C4H9Cl = C4H8 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74. ± 2. | kJ/mol | Eqk | Howlett, 1955 | gas phase; ALS |
ΔrH° | 74.06 | kJ/mol | Eqk | Howlett, 1951 | gas phase; Hf-gas-(390) -44.4 kcal/mol; ALS |
ΔrH° | 72. ± 2. | kJ/mol | Eqk | Kistiakowsky and Stauffer, 1937 | gas phase; ALS |
By formula: C4H8 + C2H6O = C6H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -32.0 | kJ/mol | Cm | Sola, Pericas, et al., 1995 | liquid phase; ALS |
ΔrH° | -32.0 | kJ/mol | Kin | Sola, Pericas, et al., 1995 | liquid phase; ALS |
ΔrH° | -62. ± 2. | kJ/mol | Eqk | Iborra, Izquierdo, et al., 1989 | gas phase; GC; ALS |
By formula: C3H9Si+ + C4H8 = (C3H9Si+ • C4H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 153. | kJ/mol | PHPMS | Li and Stone, 1989 | gas phase; condensation; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 179. | J/mol*K | PHPMS | Li and Stone, 1989 | gas phase; condensation; M |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -117.8 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -118.78 ± 0.75 kJ/mol; At 355 °K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -81. ± 2. | kJ/mol | Eqk | Benson and Amano, 1962 | gas phase; ALS |
ΔrH° | -80.1 ± 4.2 | kJ/mol | Eqk | Jones and Ogg, 1937 | gas phase; At 408-464 K; ALS |
By formula: C4H8 + C3H8O = C7H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -22.9 ± 1.3 | kJ/mol | Eqk | Calderon, Tejero, et al., 1997 | liquid phase; ALS |
ΔrH° | -21.7 ± 1.6 | kJ/mol | Cm | Sola, Pericas, et al., 1997 | liquid phase; ALS |
By formula: Li+ + C4H8 = (Li+ • C4H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 120. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: C4H8 + HCl = C4H9Cl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -63.1 ± 1.8 | kJ/mol | Cm | Arnett and Pienta, 1980 | liquid phase; solvent: Methylene chloride; Hydrochloronation; ALS |
By formula: C4H8 + H2O = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -53.451 | kJ/mol | Eqk | Eberz and Lucas, 1934 | gas phase; solvent: Aqueous; Heat of hydration; ALS |
By formula: Na+ + C4H8 = (Na+ • C4H8)
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
41.8 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
(CAS Reg. No. 38130-30-2 • 4294967295) +
= CAS Reg. No. 38130-30-2
By formula: (CAS Reg. No. 38130-30-2 • 4294967295C4H8) + C4H8 = CAS Reg. No. 38130-30-2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 64.9 ± 8.8 | kJ/mol | N/A | DePuy, Gronert, et al., 1989 | gas phase; B |
By formula: (C4H9 • 4294967295C4H8) + C4H8 = C4H9
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 64.0 ± 8.8 | kJ/mol | N/A | DePuy, Gronert, et al., 1989 | gas phase; B |
By formula: C5H12O = C4H8 + CH4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.8 ± 0.4 | kJ/mol | Cm | Arntz and Gottlieb, 1985 | gas phase; At 319K; ALS |
By formula: C4H8Br2 = C4H8 + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 139.7 ± 0.46 | kJ/mol | Cm | Sunner and Wulff, 1974 | liquid phase; ALS |
By formula: C4H8 + C4H10O = C8H18O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -37.7 ± 2.4 | kJ/mol | Eqk | Sharonov, Mishentseva, et al., 1991 | liquid phase; ALS |
By formula: C4H8 + C4H10O = C8H18O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -36.3 ± 1.8 | kJ/mol | Eqk | Sharonov, Mishentseva, et al., 1991 | liquid phase; ALS |
By formula: C4H8 + C4H10O = C8H18O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -34.8 ± 2.7 | kJ/mol | Eqk | Sharonov, Mishentseva, et al., 1991 | liquid phase; ALS |
By formula: C6H14O = C4H8 + C2H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.5 ± 1.9 | kJ/mol | Eqk | Sharonov, Rozhnov, et al., 1995 | liquid phase; ALS |
By formula: C4H9Br = C4H8 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 79. ± 4. | kJ/mol | Eqk | Kistiakowsky and Stauffer, 1937 | gas phase; ALS |
By formula: HBr + C4H8 = C4H9Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -78.868 | kJ/mol | Eqk | Howlett, 1957 | gas phase; ALS |
By formula: C4H8 + CH4O = C5H12O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -33.8 | kJ/mol | Cm | Sol, Perics, et al., 1994 | liquid phase; ALS |
By formula: C4H10O = C4H8 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 | kJ/mol | Eqk | Taft and Riesz, 1955 | liquid phase; ALS |
By formula: C7H8O + C4H8 = C11H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.7 ± 2.8 | kJ/mol | Eqk | Verevkin, Nesterova, et al., 1984 | gas phase; ALS |
By formula: C10H14O = C6H6O + C4H8
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 71.0 ± 2.1 | kJ/mol | Eqk | Verevkin, 1982 | gas phase; ALS |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, Ion clustering data, Vibrational and/or electronic energy levels, 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
MM - Michael M. Meot-Ner (Mautner)
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 C4H8+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.22 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 802.1 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 775.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Proton affinity at 298K
Proton affinity (kJ/mol) | Reference | Comment |
---|---|---|
802.3 ± 4.8 | Bouchoux and Salpin, 1999 | T = 300K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM |
802.3 ± 4.8 | Bouchoux and Salpin, 1999 | T = 298K; MM |
805.0 ± 6.7 | Cleven, Hoke, et al., 1996 | PA > butyronitrile, < benzonitrile; MM |
Gas basicity at 298K
Gas basicity (review) (kJ/mol) | Reference | Comment |
---|---|---|
776.3 ± 2.7 | Bouchoux and Salpin, 1999 | T = 300K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM |
776.3 ± 2.7 | Bouchoux and Salpin, 1999 | T = 298K; MM |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.19 | PI | Traeger, 1986 | LBLHLM |
9.24 ± 0.05 | EI | Holmes and Lossing, 1983 | LBLHLM |
9.24 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
9.239 ± 0.003 | PE | Masclet, Grosjean, et al., 1973 | LLK |
9.19 | EI | Lossing, 1972 | LLK |
9.21 | PE | Frost and Sandhu, 1971 | LLK |
9.17 | PE | Dewar and Worley, 1969 | RDSH |
9.23 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.23 | PI | Bralsford, Harris, et al., 1960 | RDSH |
9.41 | PE | Wiberg, Ellison, et al., 1976 | Vertical value; LLK |
9.39 | PE | Koenig, Balle, et al., 1975 | Vertical value; LLK |
9.45 | PE | Kimura, Katsumata, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3+ | 16.4 | C3H5 | EI | SenSharma and Franklin, 1973 | LLK |
C2H4+ | 12.0 ± 0.25 | ? | EI | Meisels, Park, et al., 1970 | RDSH |
C3H5+ | 11.33 | CH3 | PI | Traeger, 1984 | LBLHLM |
C3H5+ | 11.8 | CH3 | EI | SenSharma and Franklin, 1973 | LLK |
C3H5+ | 11.45 | CH3 | EI | Lossing, 1972 | LLK |
C4H6+ | 11.3 ± 0.1 | H2 | EI | Holmes, Weese, et al., 1977 | LLK |
C4H7+ | 11.26 | H | PI | Traeger, 1986 | LBLHLM |
C4H7+ | 11.41 | H | EI | Lossing, 1972 | LLK |
De-protonation reactions
C4H7- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1644. ± 7.5 | kJ/mol | Endo | Wenthold, Hu, et al., 1999 | gas phase; B |
ΔrH° | 1619. ± 8.4 | kJ/mol | D-EA | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrH° | 1633. ± 9.6 | kJ/mol | G+TS | Bartmess and Burnham, 1984 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1613. ± 7.9 | kJ/mol | H-TS | Wenthold, Hu, et al., 1999 | gas phase; B |
ΔrG° | 1588. ± 8.8 | kJ/mol | H-TS | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrG° | 1602. ± 9.2 | kJ/mol | IMRE | Bartmess and Burnham, 1984 | gas phase; B |
Ion clustering data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: C3H9Si+ + C4H8 = (C3H9Si+ • C4H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 153. | kJ/mol | PHPMS | Li and Stone, 1989 | gas phase; condensation; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 179. | J/mol*K | PHPMS | Li and Stone, 1989 | gas phase; condensation; M |
By formula: H4N+ + C4H8 = (H4N+ • C4H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 146. | kJ/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; condensation; M |
ΔrH° | 146. | kJ/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1990 | gas phase; forms t-C4H9NH3+; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 155. | J/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; condensation; M |
ΔrS° | 164. | J/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1990 | gas phase; forms t-C4H9NH3+; M |
By formula: Li+ + C4H8 = (Li+ • C4H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 120. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: Na+ + C4H8 = (Na+ • C4H8)
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
41.8 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
Vibrational and/or electronic energy levels
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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: Takehiko Shimanouchi
Symmetry: C2ν Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | CH2 s-str | 2989 | D | 2991 M | sln. | 2989 S p | liq. | ||
a1 | 2 | CH3 d-str | 2941 | C | 2940.8 | gas | 2930 W p | liq. | ||
a1 | 3 | CH3 s-str | 2911 | D | 2919 W | gas | 2911 S p | liq. | ||
a1 | 4 | C=C str | 1661 | C | 1661.1 S | gas | 1655 S p | liq. | ||
a1 | 5 | CH3 d-deform | 1470 | C | 1469.6 S | gas | 1462 VW | liq. | ||
a1 | 6 | CH2 scis | 1416 | D | 1419 W | sln. | 1416 S p | liq. | ||
a1 | 7 | CH3 s-deform | 1366 | D | 1366 VW p | liq. | ||||
a1 | 8 | CH3 rock | 1064 | C | 1063.9 S | gas | 1058 W p | liq. | ||
a1 | 9 | C-C str | 801 | C | 801 W | gas | 803 VS p | liq. | ||
a1 | 10 | C=CC2 ip-deform | 383 | D | 384 W | sln. | 383 W | liq. | ||
a2 | 11 | CH3 d-str | 2970 | D | ia | 2970 W p | liq. | OV(ν17) | ||
a2 | 12 | CH3 d-deform | 1459 | D | ia | 1459 VW | liq. | |||
a2 | 13 | CH3 rock | 1076 | E | ia | CF | ||||
a2 | 14 | CH2 twist | 981 | E | ia | CF | ||||
a2 | 15 | CH3 torsion | 193 | E | ia | CF | ||||
b1 | 16 | CH2 a-str | 3086 | C | 3086.0 S | gas | 3079 W dp | liq. | ||
b1 | 17 | CH3 d-str | 2980 | C | 2980.4 | gas | 2970 W dp | liq. | OV(ν11) | |
b1 | 18 | CH3 s-str | 2893 | C | 2892.9 W | gas | 2892 W dp | liq. | ||
b1 | 19 | CH3 d-deform | 1458 | C | 1458.4 S | gas | ||||
b1 | 20 | CH3 s-deform | 1381 | C | 1381.2 S | gas | 1386 W | liq. | ||
b1 | 21 | C-C str | 1282 | C | 1281.9 S | gas | 1281 W | liq. | ||
b1 | 22 | CH3 rock | 1043 | E | CF | |||||
b1 | 23 | CH2 rock | 974 | C | 973.7 W | gas | 972 VW | liq. | ||
b1 | 24 | C=CC2 ip-deform | 430 | D | 430 sh | sln. | ||||
b2 | 25 | CH3 d-str | 2945 | C | 2944.9 S | gas | ||||
b2 | 26 | CH3 d-deform | 1444 | C | 1443.7 S | gas | 1439 VW | liq. | ||
b2 | 27 | CH3 rock | 1079 | C | 1079.0 S | gas | ||||
b2 | 28 | CH2 wag | 890 | C | 889.7 VS | gas | 883 W dp | liq. | ||
b2 | 29 | C=CC2 op-deform | 429 | C | 429.1 S | gas | 431 W dp | liq. | ||
b2 | 30 | CH3 torsion | 196 | C | 196 VW | gas | ||||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
ia | Inactive |
sh | Shoulder |
p | Polarized |
dp | Depolarized |
CF | Calculated frequency |
OV | Overlapped by band indicated in parentheses. |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
Gas Chromatography
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, 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 | BPX-5 | 30. | 394. | Aflalaye, Sternberg, et al., 1995 | 12. m/0.15 mm/0.25 μm, H2 |
Capillary | CP Sil 5 CB | 20. | 391. | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
Capillary | PoraPLOT Q | 100. | 389. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | PoraPLOT Q | 160. | 390. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | HP-PONA | 40. | 390. | Lubeck and Sutton, 1984 | 50. m/0.21 mm/0.5 μm, H2 |
Capillary | SE-30 | 60. | 390. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Capillary | OV-1 | 20. | 380. | Nijs and Jacobs, 1981 | He; Column length: 150. m; Column diameter: 0.50 mm |
Packed | Squalane | 80. | 383. | Chrétien and Dubois, 1977 | |
Capillary | Squalane | 40. | 383. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 383. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 384. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | SE-30 | 70. | 390. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
Packed | Squalane | 26. | 382. | Zulaïca and Guiochon, 1966 | Column length: 10. m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 392. | 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 | 391. | 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. | 438. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Packed | Carbowax 20M | 70. | 427. | 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 | 384. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 50. | 383. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Packed | Methyl Silicone | 50. | 400. | 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 | 385. | 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 | 370. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | OV-101 | 388. | Chupalov and Zenkevich, 1996 | N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 220. C |
Capillary | DB-1 | 386. | 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 | Methyl Silicone | 384. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 390. | 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 | Polydimethyl siloxane | 383. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 387. | Spieksma, 1999 | Program: not specified |
Capillary | Polydimethyl siloxanes | 388. | Zenkevich, Chupalov, et al., 1996 | Program: not specified |
Packed | Apieson L | 390. | Kojima, Fujii, et al., 1980 | Chromosorb W; Column length: 20. m; Program: not specified |
Packed | SE-30 | 390. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, 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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The use of equilibrium constants to calculate thermodynamic quantities. Part III. Equilibria in the system tert.-butyl bromideisobutene-hydrogen bromide,
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Sol, L.; Perics, M.A.; Cunill, F.; Iborra, M.,
Reaction calorimetry study of the liquid-phase synthesis of tert-butyl methyl ether,
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Taft, R.W., Jr.; Riesz, P.,
Thermodynamic properties for the system isobutene-t-butyl alcohol,
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Verevkin, Nesterova, et al., 1984
Verevkin, S.P.; Nesterova, T.N.; Rozhnov, A.M.,
The equilibrium in the dealkylation of o-t-butyl-p-cresol,
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Verevkin, 1982
Verevkin, S.P.,
Study of equilibrium of tert-butylphenol dealkylation in the gas phase,
Termodin. Organ. Soedin., 1982, 67-70. [all data]
Hunter and Lias, 1998
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Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Re-evaluated gas-phase basicity and proton affinity data from the thermokinetic method,
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Cleven, C.D.; Hoke, S.H.; Cooks, R.G.; Hrovat, D.A.; Smith, J.M.; Lee, M.S.; Borden, W.T.,
Effect of Olefin Pyramidalization on the Proton Affinity of Tricyclo[3.3.3.03,7]undec-3(7)-ene as Determined by ab Initio Calculations and Kinetic Method Measurements,
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Heat of formation for the 1-methylallyl cation by photoionization mass spectrometry,
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The need for adequate thermochemical data for the interpretation of fragmentation mechanisms and ion structure assignments,
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Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
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Alkene ionization potentials. Part I. Quantitative determination of alkyl group structural effects,
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Lossing, 1972
Lossing, F.P.,
Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C3H3, C3H5, and C4H7 radicals and ions,
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Frost, D.C.; Sandhu, J.S.,
Ionization potentials of ethylene and some methyl-substituted ethylenes as determined by photoelectron spectroscopy,
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Dewar, M.J.S.; Worley, S.D.,
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Watanabe, Nakayama, et al., 1962
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Ionization potentials of some molecules,
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Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C.,
The effect of fluorine on the electronic spectra and ionization potentials of molecules,
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Wiberg, K.B.; Ellison, G.B.; Wendoloski, J.J.; Brundle, C.R.; Kuebler, N.A.,
Electronic states of organic molecules. 3. Photoelectron spectra of cycloalkenes and methylenecycloalkanes,
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Koenig, Balle, et al., 1975
Koenig, T.; Balle, T.; Snell, W.,
Helium(I) photoelectron spectra of organic radicals,
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UV photoelectron spectra and sum rule consideration; out-of-plane orbitals of unsaturated compounds with planar-skeleton structure,
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SenSharma and Franklin, 1973
SenSharma, D.K.; Franklin, J.L.,
Heat of formation of free radicals by mass spectrometry,
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Meisels, Park, et al., 1970
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Ionization and dissociation of C4H8 isomers,
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Traeger, 1984
Traeger, J.C.,
A study of the allyl cation thermochemistry by photoionization mass spectrometry,
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Holmes, J.L.; Weese, G.M.; Blair, A.S.; Terlouw, J.K.,
Metastable ion studies IX-Thermochemistry and ion structures among fragmenting [C4H8]+ ions, an electron impact and field ionization investigation,
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Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns,
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Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column,
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. [all data]
Do and Raulin, 1989
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Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column,
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Lubeck and Sutton, 1984
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Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries,
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Bredael, P.,
Retention indices of hydrocarbons on SE-30,
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. [all data]
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Nijs, H.H.; Jacobs, P.A.,
On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor,
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Topological analysis of gas-liquid chromatographic behavior of alkenes,
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Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
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Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
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Gas chromatographic identification of hydrocarbons using retention indices,
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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,
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Haagen-Smit Laboratory,
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Hoekman, S.K.,
Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions,
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Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
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Chupalov, A.A.; Zenkevich, I.G.,
Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls,
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Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation,
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QSPR study on gas chromatography retention index of some organic pollutants,
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Spieksma, W.,
Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool,
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Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions,
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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,
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. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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