Butane, 1-iodo-
- Formula: C4H9I
- Molecular weight: 184.0187
- IUPAC Standard InChIKey: KMGBZBJJOKUPIA-UHFFFAOYSA-N
- CAS Registry Number: 542-69-8
- 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: n-Butyl iodide; Butyl iodide; 1-Iodobutane; n-C4H9I; 1-Jodbutan; Iodobutane
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Gas phase ion energetics data
Go To: Top, 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) | 9.23 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.23 | EST | Luo and Pacey, 1992 | LL |
9.23 | PE | Kimura, Katsumata, et al., 1981 | LLK |
9.23 | PE | Boschi and Salahub, 1974 | LLK |
9.24 | PE | Kimura, Katsumata, et al., 1973 | LLK |
9.229 | S | Boschi and Salahub, 1972 | LLK |
9.23 ± 0.005 | PE | Cocksey, Eland, et al., 1971 | LLK |
9.23 | PE | Brogli and Heilbronner, 1971 | LLK |
9.21 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.23 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
9.5 | PE | Dromey and Peel, 1974 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
I+ | 12.45 ± 0.05 | ? | EI | Williams and Hamill, 1968 | RDSH |
Gas Chromatography
Go To: Top, 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 |
---|---|---|---|---|---|
Packed | SE-30 | 120. | 810. | Kowalski, 1992 | He, Gas Chrom Q (100-120 mesh); Column length: 0.25 m |
Packed | OV-101 | 150. | 844.9 | Maeck, Touabet, et al., 1989 | N2, Chromosorb G HP; Column length: 2. m |
Packed | OV-101 | 120. | 821. | Fernández-Sánchez, Fernández-Torres, et al., 1987 | N2, Chromosorb W AW DMCS (80-100 mesh); Column length: 2. m |
Packed | Squalane | 80. | 806. | Kersten and Poole, 1987 | N2; Column length: 3.5 m |
Packed | SE-30 | 100. | 814. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | Apolane | 70. | 819.3 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-1 | 806.2 | Castello, Timossi, et al., 1988 | N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 120. | 1111. | Fernández-Sánchez, Fernández-Torres, et al., 1987 | N2, Chromosorb W AW DMCS; Column length: 2. m |
Packed | Carbowax 20M | 80. | 1069. | Kersten and Poole, 1987 | N2, Chromosorb W-AW; Column length: 3.5 m |
Packed | Carbowax 20M | 75. | 1065. | Castello, 1984 | N2, Chromosorb W DMCS; Column length: 3. m |
Kovats' RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1067. | Castello, Timossi, et al., 1988 | N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 798. | Peng, 2000 | 15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1062. | Peng, 2000 | 15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min |
Capillary | HP-Wax | 1063. | Peng, 2000 | 15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min |
Normal alkane RI, non-polar column, isothermal
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 816. | Spadone, Takeoka, et al., 1990 | H2, 16. K/min; Column length: 50. m; Column diameter: 0.3 mm; Tstart: 80. C; Tend: 250. C |
Capillary | OV-101 | 809. | Dimov and Milina, 1989 | H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 280. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-1 | 811. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | SPB-1 | 811. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 840. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | OV-1 | 797. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1 | 840. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | PEG | 100. | 1066. | Dowling, Evans, et al., 1990 | Phasesep W (10 %) |
Packed | PEG | 100. | 1115. | Dowling, Evans, et al., 1990 | Phasesep W (10 %) |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1065. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 20M | 1065. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, 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.
Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D.,
Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes,
Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]
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
in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]
Boschi and Salahub, 1974
Boschi, R.A.A.; Salahub, D.R.,
The high resolution photoelectron spectra of some iodoalkanes, iodocycloalkanes, iodoalkenes, and fluoroiodohydrocarbons,
Can. J. Chem., 1974, 52, 1217. [all data]
Kimura, Katsumata, et al., 1973
Kimura, K.; Katsumata, S.; Achiba, Y.; Matsumoto, H.; Nagakura, S.,
Photoelectron spectra and orbital structures of higher alkyl chlorides, bromides, and iodides.,
Bull. Chem. Soc. Jpn., 1973, 46, 373. [all data]
Boschi and Salahub, 1972
Boschi, R.A.; Salahub, D.R.,
The far ultra-violet spectra of some 1-iodoalkanes,
Mol. Phys., 1972, 24, 289. [all data]
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Brogli and Heilbronner, 1971
Brogli, F.; Heilbronner, E.,
The competition between spin orbit coupling and conjugation in alkyl halides and its repercussion on their photoelectron spectra,
Helv. Chim. Acta, 1971, 54, 1423. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Dromey and Peel, 1974
Dromey, R.G.; Peel, J.B.,
Photoelectron spectroscopic correlation of the molecular orbitals of the alkanes and alkyl iodides,
J. Mol. Struct., 1974, 23, 53. [all data]
Williams and Hamill, 1968
Williams, J.M.; Hamill, W.H.,
Ionization potentials of molecules and free radicals and appearance potentials by electron impact in the mass spectrometer,
J. Chem. Phys., 1968, 49, 4467. [all data]
Kowalski, 1992
Kowalski, W.J.,
Free radical crosslinking of the gas chromatographic stationary phase containing europium chelates,
Chromatographia, 1992, 34, 5-8, 266-268, https://doi.org/10.1007/BF02268356
. [all data]
Maeck, Touabet, et al., 1989
Maeck, M.; Touabet, A.; Badjah Hadj Ahmed, A.Y.; Meklati, B.Y.,
A numerical interpolation of Kováts indices without dead time correction,
Chromatographia, 1989, 27, 5/6, 205-208, https://doi.org/10.1007/BF02260447
. [all data]
Fernández-Sánchez, Fernández-Torres, et al., 1987
Fernández-Sánchez, E.; Fernández-Torres, A.; García-Domínguez, J.A.; García-Muñoz, J.; Menéndez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E.,
Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures,
J. Chromatogr., 1987, 410, 13-29, https://doi.org/10.1016/S0021-9673(00)90031-1
. [all data]
Kersten and Poole, 1987
Kersten, B.R.; Poole, C.F.,
Influence of concurrent retention mechanisms on the determination of stationary phase selectivity in gas chromatography,
J. Chromatogr., 1987, 399, 1-31, https://doi.org/10.1016/S0021-9673(00)96108-9
. [all data]
Winskowski, 1983
Winskowski, J.,
Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren,
Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041
. [all data]
Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz.,
A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography,
J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2
. [all data]
Castello, Timossi, et al., 1988
Castello, G.; Timossi, A.; Gerbino, T.C.,
Gas Chromatographic Separation of Halogenated Compounds on Non-Polar and Polar Wide Bore Capillary Columns,
J. Chromatogr., 1988, 454, 129-143, https://doi.org/10.1016/S0021-9673(00)88608-2
. [all data]
Castello, 1984
Castello, G.,
Gas Chromatographic Identification of Alkyl Radicals Formed in Plasma Radiofrequency Discharges by Using Iodine as a Scavenger,
J. Chromatogr., 1984, 303, 61-66, https://doi.org/10.1016/S0021-9673(01)96045-5
. [all data]
Peng, 2000
Peng, C.T.,
Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8
. [all data]
Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M.,
Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases,
J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025
. [all data]
Arruda, Junkes, et al., 2008
Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F.,
Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds,
J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121
. [all data]
Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M.,
Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases,
J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025
. [all data]
Spadone, Takeoka, et al., 1990
Spadone, J.-C.; Takeoka, G.; Liardon, R.,
Analytical Investigation of Rio Off-Flavor in Green Coffee,
J. Agric. Food Chem., 1990, 38, 1, 226-233, https://doi.org/10.1021/jf00091a050
. [all data]
Dimov and Milina, 1989
Dimov, N.; Milina, R.,
Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes,
J. Chromatogr., 1989, 463, 159-164, https://doi.org/10.1016/S0021-9673(01)84464-2
. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [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]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Dowling, Evans, et al., 1990
Dowling, J.J.; Evans, M.B.; Haken, J.K.,
Gas-liquid chromatography in qualitative analysis. XVIII. Study of the dependence of the retention behavior of polyoxyethylene glycol columns on the nature of the support and phase loading,
J. Chromatogr., 1990, 500, 355-365, https://doi.org/10.1016/S0021-9673(00)96077-1
. [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, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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