Benzene, 1-ethyl-2,3-dimethyl-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChI: InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3
- IUPAC Standard InChIKey: QUBBAXISAHIDNM-UHFFFAOYSA-N
- CAS Registry Number: 933-98-2
- 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: o-Xylene, 3-ethyl-; 1-Ethyl-2,3-dimethylbenzene; 1,2-Dimethyl-3-ethylbenzene; 3-Ethyl-o-xylene; 3-Ethyl-1,2-dimethylbenzene
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Condensed phase thermochemistry data
Go To: Top, Phase change data, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -80.5 ± 1.3 | kJ/mol | Ccb | Good, 1975 | |
| ΔfH°liquid | -83.0 ± 2.6 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -5855.4 ± 1.2 | kJ/mol | Ccb | Good, 1975 | Corresponding ΔfHºliquid = -80.50 kJ/mol (simple calculation by NIST; no Washburn corrections) |
| ΔcH°liquid | -5853.0 ± 2.6 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | Corresponding ΔfHºliquid = -82.93 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Condensed phase thermochemistry data, 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 | 467.0 ± 0.1 | K | AVG | N/A | Average of 11 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 223.61 | K | N/A | Birch, Dean, et al., 1949 | Uncertainty assigned by TRC = 0.2 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 54.9 | kJ/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 49.7 | 359. | A | Stephenson and Malanowski, 1987 | Based on data from 344. to 497. K.; AC |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, 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, Condensed phase thermochemistry data, 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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| 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. |
|---|---|
| NIST MS number | 3141 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, 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 | OV-1 | 100. | 1095.4 | Zhu, Zhang, et al., 1999 | Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | OV-101 | 100. | 1094. | Matisová, Kovacicová, et al., 1989 | He; Column length: 50. m; Column diameter: 0.20 mm |
| Capillary | OV-101 | 120. | 1101. | Matisová, Moravcová, et al., 1988 | N2; Column length: 278. m; Column diameter: 0.25 mm |
| Capillary | Apolane | 120. | 1120. | Matisová, Moravcová, et al., 1988 | N2; Column length: 200. m; Column diameter: 0.25 mm |
| Capillary | OV-101 | 100. | 1094. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
| Capillary | OV-101 | 100. | 1095. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
| Capillary | SE-30 | 70. | 1083.5 | Tóth, 1983 | N2; Column length: 15. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 86. | 1084.3 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
| Capillary | Squalane | 80. | 1080.77 | Soják and Rijks, 1976 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Packed | SE-30 | 120. | 1104. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
| Packed | SE-30 | 130. | 1106. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
| Packed | SE-30 | 140. | 1109. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
| Capillary | SE-30 | 130. | 1108. | Mitra, Mohan, et al., 1974, 2 | H2; Column length: 6.1 m; Column diameter: 3.18 mm |
| Capillary | SE-30 | 140. | 1110. | Mitra, Mohan, et al., 1974, 2 | H2; Column length: 6.1 m; Column diameter: 3.18 mm |
| Capillary | SE-30 | 150. | 1113. | Mitra, Mohan, et al., 1974, 2 | H2; Column length: 6.1 m; Column diameter: 3.18 mm |
| Capillary | SE-30 | 160. | 1115. | Mitra, Mohan, et al., 1974, 2 | H2; Column length: 6.1 m; Column diameter: 3.18 mm |
| Capillary | SE-30 | 170. | 1119. | Mitra, Mohan, et al., 1974, 2 | H2; Column length: 6.1 m; Column diameter: 3.18 mm |
| Capillary | SE-30 | 65. | 1082.5 | Svob and Deur-Siftar, 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
| Capillary | Squalane | 100. | 1088.1 | Svob and Deur-Siftar, 1974 | He; Column length: 10.5 m; Column diameter: 0.25 mm |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1087. | 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 | 1125. | 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 | 1093.15 | 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 | 1094. | 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 |
|---|---|---|---|---|---|
| Capillary | PEG-20M | 70. | 1394.8 | Tóth, 1983 | N2; Column length: 30. m; Column diameter: 0.3 mm |
| Capillary | Carbowax 20M | 90. | 1368.9 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
| Capillary | Carbowax 6000 | 90. | 1430.8 | Svob and Deur-Siftar, 1974 | He; Column length: 10. 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 | 1096.5 | 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 | DB-5 | 1094.0 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | PONA | 1085.8 | Martos, Saraullo, et al., 1997 | 50. m/0.2 mm/0.5 μm, 35. C @ 0.5 min, 1. K/min, 220. C @ 8. min |
| Capillary | PONA | 1088.4 | Martos, Saraullo, et al., 1997 | 50. m/0.2 mm/0.5 μm, 35. C @ 0.5 min, 1. K/min, 220. C @ 8. min |
| Capillary | Petrocol DH | 1090. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
| Capillary | OV-101 | 1087. | 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 | 1362. | 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 | 1374. | le Guen, Prost, et al., 2000 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 3. K/min, 250. C @ 10. min |
| Capillary | DB-Wax | 1369. | Le Guen, Prost, et al., 2000 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 10. min |
| Capillary | Supelcowax-10 | 1364. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
| Capillary | DB-Wax | 1362. | Shiratsuchi, Shimoda, et al., 1994 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1352. | Hallier, Prost, et al., 2005 | 30. m/0.32 mm/0.5 μm, He; Program: 40C(5min) => 10C/min => 160C => 15C/min => 230C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 100. | 1094. | Vodenkova, Leol'ko, et al., 2005 | He; Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | OV-101 | 100. | 1082. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
| Capillary | OV-101 | 120. | 1089. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
| Capillary | Squalane | 95.4 | 1061. | Sojak and Vigdergauz, 1978 | H2 |
| Capillary | Squalane | 95.4 | 1081. | Sojak and Vigdergauz, 1978 | H2 |
| Capillary | Squalane | 110. | 1090. | Papazova and Pankova, 1975 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 130. | 1099. | 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 | 1095. | 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 | Polydimethyl siloxane: CP-Sil 5 CB | 1106. | 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 | 1106. | 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 | 1093. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
| Capillary | PONA | 1051. | 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 | 1072. | Orav, Kailas, et al., 1999 | 2. K/min; Tstart: 50. C; Tend: 160. C |
| Capillary | OV-1 | 1088. | Orav, Kailas, et al., 1999 | 2. K/min; Tstart: 50. C; Tend: 160. C |
| Capillary | HP-5 | 1113.1 | 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 | CP Sil 5 CB | 1085. | 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 | 1088. | Zenkevich and Ventura, 1991 | Helium, 50. C @ 0. min, 5. K/min, 240. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1104. | Kotowska, Zalikowski, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Methyl Silicone | 1107. | 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 | Polymethylsiloxane, (PMS-20000) | 1084. | Cornwell and Cordano, 2003 | Program: not specified |
| Capillary | Methyl Silicone | 1093. | Spieksma, 1999 | Program: not specified |
| Capillary | OV-101 | 1094. | 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 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1090. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 90. | 1369. | Sutter, Peterson, et al., 1997 |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1390. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1395. | Cornwell and Cordano, 2003 | Program: not specified |
| Capillary | Carbowax 20M | 1369. | Ivanciuc, Ivanciuc, et al., 2001 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, 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.
Good, 1975
Good, W.D.,
The standard enthalpies of combustion and formation of n-butylbenzene, the dimethylethylbenzenes, and the tetramethylbenzenes in the condensed state,
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Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D.,
Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes,
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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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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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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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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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Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures,
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Nabivach, V.M.; Kirilenko, A.V.,
The use of retention indices for identifying the components of crude benzene,
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Soják and Rijks, 1976
Soják, L.; Rijks, J.A.,
Capillary gas chromatography of alkylbenzenes. I. Some problems encountered with the precision of the retention indcies of alkylbenzenes,
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Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography,
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Gas chromatographic analysis of complex hydrocarbon mixtures,
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Svob, V.; Deur-Siftar, D.,
Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products,
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Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
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Louis, 1971
Louis, R.,
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Hoekman, S.K.,
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Notes
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- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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