Cyclohexene, 3-methyl-
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChIKey: UZPWKTCMUADILM-UHFFFAOYSA-N
- CAS Registry Number: 591-48-0
- 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. - Stereoisomers:
- Other names: 3-Methyl-1-cyclohexene; 3-Methylcyclohexene; 3-Methylcyclohex-1-ene; 3-Methylcyclohexene-1
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Reaction thermochemistry data
Go To: Top, 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: 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: C7H12 = C7H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -8.1 ± 0.3 | kJ/mol | Eqk | Yursha, Kabo, et al., 1974 | gas phase; Heat of isomerization at 463 K |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry 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 as indicated in comments:
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 C7H12+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.89 ± 0.01 | PE | Rang, Paldoia, et al., 1974 | LLK |
8.94 ± 0.03 | EI | Winters and Collins, 1968 | RDSH |
9.12 | PE | Brown, Buschek, et al., 1983 | Vertical value; LBLHLM |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H3+ | 13.85 ± 0.08 | ? | EI | Winters and Collins, 1968 | RDSH |
C3H5+ | 13.29 ± 0.11 | ? | EI | Winters and Collins, 1968 | RDSH |
C4H5+ | 13.42 ± 0.07 | ? | EI | Winters and Collins, 1968 | RDSH |
C4H6+ | 10.94 ± 0.04 | ? | EI | Winters and Collins, 1968 | RDSH |
C4H7+ | 11.22 ± 0.05 | ? | EI | Winters and Collins, 1968 | RDSH |
C5H7+ | 10.43 ± 0.05 | C2H5 | EI | Winters and Collins, 1968 | RDSH |
C5H8+ | 10.50 ± 0.04 | C2H4 | EI | Winters and Collins, 1968 | RDSH |
C6H9+ | 10.20 | CH3 | EI | Lossing and Holmes, 1984 | LBLHLM |
C6H9+ | 9.98 ± 0.07 | CH3 | EI | Winters and Collins, 1968 | RDSH |
Gas Chromatography
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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 | 100. | 747. | Diez, Guillen, et al., 1990 | N2; Column length: 25. m; Column diameter: 0.23 mm |
Capillary | OV-101 | 80. | 742. | Diez, Guillen, et al., 1990 | N2; Column length: 25. m; Column diameter: 0.23 mm |
Capillary | Squalane | 100. | 742.9 | Diez, Guillen, et al., 1990 | N2; Column length: 45. m; Column diameter: 0.5 mm |
Capillary | Squalane | 80. | 737.7 | Diez, Guillen, et al., 1990 | N2; Column length: 45. m; Column diameter: 0.5 mm |
Capillary | SE-54 | 100. | 755.8 | Diez, Guillen, et al., 1990 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-54 | 80. | 749.7 | Diez, Guillen, et al., 1990 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | BP-1 | 100. | 748. | Bermejo, Blanco, et al., 1987 | N2; Column length: 12. m; Column diameter: 0.22 mm |
Capillary | BP-1 | 80. | 744. | Bermejo, Blanco, et al., 1987 | N2; Column length: 12. m; Column diameter: 0.22 mm |
Capillary | OV-101 | 100. | 747. | Bermejo, Blanco, et al., 1987 | N2; Column length: 25. m; Column diameter: 0.23 mm |
Capillary | OV-101 | 80. | 742. | Bermejo, Blanco, et al., 1987 | N2; Column length: 25. m; Column diameter: 0.23 mm |
Capillary | DB-1 | 40. | 732. | Lubeck and Sutton, 1984 | 60. m/0.264 mm/0.25 μm, H2 |
Capillary | HP-PONA | 40. | 733. | Lubeck and Sutton, 1984 | 50. m/0.21 mm/0.5 μm, H2 |
Capillary | SE-30 | 130. | 754. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Capillary | SE-30 | 80. | 743. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Capillary | SE-30 | 80. | 743.3 | Albaigés and Guardino, 1980 | He; Column length: 64. m; Column diameter: 0.25 mm |
Capillary | Squalane | 80. | 735.7 | Albaigés and Guardino, 1980 | He; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Apiezon L | 100. | 762. | Morishita, Okano, et al., 1980 | Column length: 45. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 730.6 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 735.7 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | Squalane | 30. | 727. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | Squalane | 50. | 735. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | Squalane | 60. | 734. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | Squalane | 70. | 736. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | Squalane | 80. | 739. | Bogoslovsky, Anvaer, et al., 1978 | |
Capillary | Squalane | 100. | 743. | Rang, Orav, et al., 1977 | Nitrogen or helium; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 735. | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 740. | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 745.5 | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 55. | 745.5 | Lulova, Leont'eva, et al., 1975 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 55. | 745.5 | Lulova, Leont'eva, et al., 1975 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Apiezon L | 100. | 768. | Eisen, Orav, et al., 1972 | Column length: 45. m; Column diameter: 0.25 mm |
Capillary | Apiezon L | 120. | 777. | Eisen, Orav, et al., 1972 | Column length: 45. m; Column diameter: 0.25 mm |
Capillary | Squalane | 30. | 727.1 | Eisen, Orav, et al., 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Squalane | 60. | 733.7 | Eisen, Orav, et al., 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Squalane | 80. | 738.8 | Eisen, Orav, et al., 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Squalane | 30. | 727. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Squalane | 60. | 734. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Squalane | 80. | 739. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 728. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 734. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 739. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 744. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 736. | Schomburg, 1966 |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG 4000 | 100. | 888. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 60. | 870. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 80. | 879. | Rang, Orav, et al., 1988 | |
Capillary | PEG-20M | 80. | 873. | Rang, Orav, et al., 1988 | |
Capillary | PEG-20M | 100. | 866. | Morishita, Okano, et al., 1980 | Column length: 75. m; Column diameter: 0.25 mm |
Capillary | PEG 4000 | 100. | 888. | Rang, Orav, et al., 1977 | Nitrogen or Helium; Column length: 45. m; Column diameter: 0.25 mm |
Capillary | Polyethylene Glycol 4000 | 100. | 887.9 | Eisen, Orav, et al., 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Polyethylene Glycol 4000 | 60. | 870.0 | Eisen, Orav, et al., 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | Polyethylene Glycol 4000 | 80. | 879.2 | Eisen, Orav, et al., 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | PEG 4000 | 100. | 887.9 | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | PEG 4000 | 60. | 870. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Capillary | PEG 4000 | 80. | 879.2 | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 729.06 | 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 | 729.1 | 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 | 729. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Packed | SE-30 | 745. | Buchman, Cao, et al., 1984 | He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | Carbowax 20M | 847. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PONA | 736. | 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-101 | 740. | Chupalov and Zenkevich, 1996 | N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 220. C |
Packed | Apiezon L | 760. | Dahlmann, Köser, et al., 1979 | Chromosorb G-AW-DMCS, 10. K/min; Column length: 2. m; Tstart: 25. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Squalane | 743. | Chen, 2008 | Program: not specified |
Capillary | Squalane | 740. | Chen, 2008 | Program: not specified |
Capillary | Methyl Silicone | 739. | Zenkevich, 2000 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 743. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Packed | SE-30 | 748. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
Packed | Squalane | 739. | Robinson and Odell, 1971 | N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold) |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 852. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 847. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Yursha, Kabo, et al., 1974
Yursha, I.A.; Kabo, G.Ya.; Andreevskii, D.N.,
Equilibriums and thermodynamics of the isomerization of methylcyclohexenes,
Neftekhimiya, 1974, 14, 688-693. [all data]
Rang, Paldoia, et al., 1974
Rang, S.; Paldoia, P.; Talvari, A.,
Ionization potentials of unsaturated hydrocarbons. 2. Mono-substituted cyclopentenes and cyclohexenes,
Eesti. NSV Tead. Akad. Toim., 1974, 354. [all data]
Winters and Collins, 1968
Winters, R.E.; Collins, J.H.,
Mass spectrometric studies of structural isomers. I. Mono- and bicyclic C7H12 molecules,
J. Am. Chem. Soc., 1968, 90, 1235. [all data]
Brown, Buschek, et al., 1983
Brown, R.S.; Buschek, J.M.; Kopecky, K.R.; Miller, A.J.,
Photoelectron spectra of syn- and anti-sesquinorbornene. Evidence for vertical Σ-π delocalization in bicyclo[2.2.1]heptene,
J. Org. Chem., 1983, 48, 3692. [all data]
Lossing and Holmes, 1984
Lossing, F.P.; Holmes, J.L.,
Stabilization energy and ion size in carbocations in the gas phase,
J. Am. Chem. Soc., 1984, 106, 6917. [all data]
Diez, Guillen, et al., 1990
Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J.,
Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points,
J. Chromatogr., 1990, 508, 363-374, https://doi.org/10.1016/S0021-9673(00)91279-2
. [all data]
Bermejo, Blanco, et al., 1987
Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillén, M.D.,
Kováts retention indices of selected mono and polycyclic olefins,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1987, 10, 8, 461-463, https://doi.org/10.1002/jhrc.1240100809
. [all data]
Lubeck and Sutton, 1984
Lubeck, A.J.; Sutton, D.L.,
Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1984, 7, 9, 542-544, https://doi.org/10.1002/jhrc.1240070913
. [all data]
Bredael, 1982
Bredael, P.,
Retention indices of hydrocarbons on SE-30,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610
. [all data]
Albaigés and Guardino, 1980
Albaigés, J.; Guardino, X.,
Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes,
Chromatographia, 1980, 13, 12, 755-762, https://doi.org/10.1007/BF02265555
. [all data]
Morishita, Okano, et al., 1980
Morishita, F.; Okano, T.; Kojima, T.,
Retention indices of monocyclic monoterpene hydrocarbons,
Bunseki Kagaku, 1980, 29, 1, 48-53, https://doi.org/10.2116/bunsekikagaku.29.48
. [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]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Rang, Orav, et al., 1977
Rang, S.; Orav, A.; Kuningas, K.; Eisen, O.,
Capillary Gas Chromatography of Monosubstituted Cyclopentenes and Cyclohexenes,
Chromatographia, 1977, 10, 3, 115-122, https://doi.org/10.1007/BF02297862
. [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]
Lulova, Leont'eva, et al., 1975
Lulova, N.I.; Leont'eva, S.A.; Fedosova, A.K.; Kvasova, V.A.,
Individual composition of hydrocarbons in naphthas from secondary processes,
Chem. Technol. Fuels Oils (Engl. Transl.), 1975, 11, 1/2, 59-64, https://doi.org/10.1007/BF00717315
. [all data]
Eisen, Orav, et al., 1972
Eisen, O.; Orav, A.; Rang, S.,
Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcènes, cyclopentènes et -hexènes à l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire,
Chromatographia, 1972, 5, 11, 229-239, https://doi.org/10.1007/BF02270600
. [all data]
Orav and Eisen, 1972
Orav, A.; Eisen, O.,
The retention indexes for alkenes, alkynes and cyclenes on capillary columns,
Izv. Akad. Nauk Est. SSR, Khim. Geol., 1972, 21, 1, 39-47. [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]
Schomburg, 1966
Schomburg, G.,
Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesättigte cyclische Kohlenwasserstoffe,
J. Chromatogr., 1966, 23, 18-41, https://doi.org/10.1016/S0021-9673(01)98653-4
. [all data]
Rang, Orav, et al., 1988
Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G.,
Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208. [all data]
White, Douglas, et al., 1992
White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R.,
Characterization of synthetic gasoline from the chloromethane-zeolite reaction,
Energy Fuels, 1992, 6, 1, 76-82, https://doi.org/10.1021/ef00031a012
. [all data]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [all data]
Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T.,
Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline,
Chromatographia, 2009, 70, 3/4, 511-518, https://doi.org/10.1365/s10337-009-1174-0
. [all data]
Chupalov and Zenkevich, 1996
Chupalov, A.A.; Zenkevich, I.G.,
Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls,
Zh. Org. Khim., 1996, 32, 6, 675-684. [all data]
Dahlmann, Köser, et al., 1979
Dahlmann, G.; Köser, H.J.K.; Oelert, H.H.,
Multiple korrelation von retentionsindizes,
Chromatographia, 1979, 12, 10, 665-671, https://doi.org/10.1007/BF02302943
. [all data]
Chen, 2008
Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003
. [all data]
Zenkevich, 2000
Zenkevich, I.G.,
Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics,
Z. Anal. Chem., 2000, 55, 10, 1091-1097. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
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]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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