Benzene, 1-methyl-4-propyl-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChIKey: JXFVMNFKABWTHD-UHFFFAOYSA-N
- CAS Registry Number: 1074-55-1
- 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: Toluene, p-propyl-; p-Propyltoluene; 1-Methyl-4-propylbenzene; p-n-Propyl toluene; 4-n-Propyltoluene; 1-Methyl-4-n-propylbenzene; 4-Propyl-1-methylbenzene; 4-propyltoluene
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Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 456.5 ± 0.6 | K | AVG | N/A | Average of 17 out of 18 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 209.450 | K | N/A | Streiff, Schultz, et al., 1960 | Uncertainty assigned by TRC = 0.01 K; TRC |
Tfus | 209.38 | K | N/A | Birch, Dean, et al., 1949 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tfus | 208.95 | K | N/A | Boord, Henne, et al., 1949 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 208.5 | K | N/A | Boord, Perilstein, et al., 1944 | Uncertainty assigned by TRC = 0.6 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 12.4 | kcal/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.4 | 350. | A | Stephenson and Malanowski, 1987 | Based on data from 335. to 487. K.; AC |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-3995 |
NIST MS number | 229736 |
Gas Chromatography
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | CP Sil 2 | 80. | 1046.0 | Estel, Mohnke, et al., 1995 | 100. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 60. | 1032. | Zhang, Li, et al., 1992 | N2; Column length: 25. m; Column diameter: 0.20 mm |
Capillary | HP-1 | 60. | 1032. | Zhang, Li, et al., 1992 | N2; Column length: 25. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1046.5 | Dimov and Mekenyan, 1989 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1046. | Matisová, Kovacicová, et al., 1989 | He; Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1046. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1046. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1046. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1047. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1047. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1047. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 1040. | Nabivach and Vasiliev, 1987 | |
Capillary | SE-30 | 70. | 1038.1 | Tóth, 1983 | N2; Column length: 15. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1048. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | OV-101 | 120. | 1053. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | OV-101 | 140. | 1058. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | Squalane | 86. | 1035.9 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 1038.8 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1047.5 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 120. | 1052.6 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 140. | 1057.7 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | SE-30 | 65. | 1035.4 | Kuchhal, Kumar, et al., 1980 | |
Capillary | Squalane | 80. | 1033.0 | Kuchhal, Kumar, et al., 1980 | Column length: 45.7 m; Column diameter: 0.25 mm |
Capillary | Squalane | 86. | 1035.9 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 1038.8 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 1040. | Engewald and Wennrich, 1976 | N2; Column length: 100. m; Column diameter: 0.23 mm |
Capillary | Squalane | 80. | 1033.02 | Soják and Rijks, 1976 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | SE-30 | 65. | 1035.4 | Svob and Deur-Siftar, 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Capillary | Squalane | 100. | 1039.3 | Svob and Deur-Siftar, 1974 | He; Column length: 10.5 m; Column diameter: 0.25 mm |
Capillary | Squalane | 92. | 1039. | Krupcík, Liska, et al., 1970 | N2; Column length: 45. m; Column diameter: 0.2 mm |
Capillary | Squalane | 115. | 1044.0 | Krupcík, Liska, et al., 1970 | N2; Column length: 200. m; Column diameter: 0.2 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1039. | 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 | 1070. | 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 | 1046.4 | 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 | 1046. | 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 |
Capillary | Squalane | 1048. | Papazova and Pankova, 1975 | N2; Column length: 100. m; Column diameter: 0.25 mm; Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 150. | 1262. | Egazaryants and Maximov, 1998 | He; Column length: 15. m; Column diameter: 0.5 mm |
Capillary | PEG-20M | 70. | 1301.0 | Tóth, 1983 | N2; Column length: 30. m; Column diameter: 0.3 mm |
Capillary | Carbowax 20M | 90. | 1279.9 | Kuchhal, Kumar, et al., 1980 | |
Capillary | Carbowax 20M | 100. | 1296.0 | Engewald and Wennrich, 1976 | N2; Column length: 100. m; Column diameter: 0.23 mm |
Capillary | Carbowax 20M | 90. | 1279.9 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1038.4 | 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 | Ultra-1 | 1040. | Olson, Sinkevitch, et al., 1992 | 4. K/min; Tstart: -40. C; Tend: 230. C |
Capillary | Petrocol DH | 1042. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Ultra-1 | 1036.49 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C |
Capillary | Ultra-1 | 1039.82 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C |
Capillary | Ultra-1 | 1042.19 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
Capillary | Ultra-2 | 1052.90 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C |
Capillary | Ultra-2 | 1056.46 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C |
Capillary | Ultra-2 | 1059.10 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
Capillary | OV-101 | 1039. | 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, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 1295. | Alasalvar, Taylor, et al., 2005 | 60. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; Tend: 203. C |
Capillary | DB-Wax | 1297. | Shiratsuchi, Shimoda, et al., 1994 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 100. | 1046. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1048. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 120. | 1053. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 120. | 1053. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | Squalane | 130. | 1048. | Papazova and Pankova, 1975 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 1047. | 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 | HP-5 MS | 1048. | Kotowska, Zalikowski, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min |
Capillary | Petrocol DH | 1046. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | VF-5 MS | 1056. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | VF-5 MS | 1059. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | PONA | 1049. | 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 | HP-5 | 1061.3 | Wang and Fingas, 1995 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 2. min, 10. K/min, 300. C @ 10. min |
Capillary | DB-1 | 1047. | Ciccioli, Cecinato, et al., 1992 | 60. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; Tend: 240. C |
Capillary | CP Sil 5 CB | 1038. | Hartgers, Damste, et al., 1992 | 25. m/0.32 mm/0.45 μm, He, 0. C @ 5. min, 3. K/min, 320. C @ 10. min |
Capillary | OV-101 | 1046. | Matisová, Kovacicová, et al., 1989 | He, 1. K/min; Column length: 50. m; Column diameter: 0.20 mm; Tstart: 80. C; Tend: 190. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1038. | Kotowska, Zalikowski, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | Polymethylsiloxane, (PMS-20000) | 1038. | Cornwell and Cordano, 2003 | Program: not specified |
Capillary | Methyl Silicone | 1046. | Spieksma, 1999 | Program: not specified |
Capillary | SE-30 | 1038. | Xiuhua, Zhang, et al., 1996 | Program: not specified |
Capillary | SE-30 | 1047. | Xiuhua, Zhang, et al., 1996 | Program: not specified |
Capillary | OV-101 | 1046.5 | Dimov, Osman, et al., 1994 | Program: not specified |
Capillary | OV-101 | 1047. | Matisová, Juranyiová, et al., 1991 | 52. m/0.25 mm/0.38 μm, H2; Program: 70 - 160 C at 1.5 deg/min; 160 - 280 C at 15 deg/min 15 min at 280 C |
Capillary | Squalane | 1039.8 | Dimov and Mekenyan, 1989 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 100. | 1314. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 100. | 1315. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 120. | 1326. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 140. | 1338. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 160. | 1354. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 80. | 1302. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | Carbowax 20M | 90. | 1280. | Sutter, Peterson, et al., 1997 |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1301. | Cornwell and Cordano, 2003 | Program: not specified |
Capillary | Carbowax 20M | 1280. | Ivanciuc, Ivanciuc, et al., 2001 | Program: not specified |
Capillary | Carbowax 20M | 1287.5 | Dimov and Mekenyan, 1989 | Program: not specified |
Lee's RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 172.8 | Aracil, Font, et al., 2005 | Column length: 60. m; Column diameter: 0.25 mm; Program: not specified |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Streiff, Schultz, et al., 1960
Streiff, A.J.; Schultz, L.H.; Krouskop, N.C.; Moore, J.W.; Rossini, F.D.,
Purification, Purity, and Freezing Points of 16 API Standard and API Research Hydrocarbons,
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Birch, Dean, et al., 1949
Birch, S.F.; Dean, R.A.; Fidler, F.A.; Lowry, R.A.,
The preparation of the c(10) monocyclic aromatic hydrocarbons,
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Boord, Henne, et al., 1949
Boord, C.E.; Henne, A.L.; Greenlee, K.W.; Perilstein, W.L.; Derfer, J.M.,
The Grignard Reagent in hydrocarbon synthesis,
Ind. Eng. Chem., 1949, 41, 609. [all data]
Boord, Perilstein, et al., 1944
Boord, C.E.; Perilstein, W.L.; Greenlee, K.W.,
, Am. Pet. Inst. Hydrocarbon Res. Proj., Sixth Annu. Ref., Ohio State Univ., Aug. 31, 1944. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
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Stephenson and Malanowski, 1987
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Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
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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,
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Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions,
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Dimov, N.; Mekenyan, Ov.,
Quantitative Relationships Between the Structure of Alkylbenzenes and Their Gas Chromatographic Retention on Stationary Phasses with Different Polarity,
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Matisová, Kovacicová, et al., 1989
Matisová, E.; Kovacicová, E.; Ha, P.T.; Kolek, E.; Engewald, W.,
Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations,
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Matisová, Rukríglová, et al., 1988
Matisová, E.; Rukríglová, M.; Krupcík, J.; Kovacicová, E.; Holotík, S.,
Identification of alkylbenzenes up to C12 by capillary gas chromatography and combined gas chromatography-mass spectrometry. I. OV-101 as stationary phase,
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Correlation dependencies of GC retention indices from physical chemical properties and structures of aromatic hydrocarbons,
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Tóth, T.,
Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures,
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Gerasimenko, V.A.; Nabivach, V.M.,
Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C8-C1 2 on polydimethylsiloxane,
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Macák, Nabivach, et al., 1982
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Dependence of retention indices of alkylbenzenes on their molecular structure,
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Capillary gas chromatography of aromatic compounds found in coal tar fractions,
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Kuchhal, R.K.; Kumar, B.; Kumar, P.; Gupta, P.L.,
Determination of the isomeric distribution and associated impurities in commercial diethylbenzenes by capillary gas chromatography,
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Retention indices of aromatic hydrocarbons on a squalane capillary column,
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Engewald and Wennrich, 1976
Engewald, W.; Wennrich, L.,
Molekülstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten höherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie,
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Capillary gas chromatography of alkylbenzenes. I. Some problems encountered with the precision of the retention indcies of alkylbenzenes,
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Svob, V.; Deur-Siftar, D.,
Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products,
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The applicability of the linear free energy relationships for the identification of some alkyl aromatic hydrocarbons by open tubular column gas chromatography,
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Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
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Notes
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- Symbols used in this document:
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