4-t-Butyl-o-xylene
- Formula: C12H18
- Molecular weight: 162.2713
- IUPAC Standard InChI: InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
- IUPAC Standard InChIKey: QRPPSTNABSMSCS-UHFFFAOYSA-N
- CAS Registry Number: 7397-06-0
- 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. - Species with the same structure:
- Other names: 4-tert-Butyl-o-xylene; Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-; o-Xylene, 4-tert-butyl-; 3,4-Dimethyl-tert-butylbenzene; 1-tert-Butyl-3,4-dimethylbenzene; 4-tert-Butyl-1,2-dimethylbenzene; 1,2-Dimethyl-4-tert-butylbenzene; Benzene, 1,2-dimethyl-4-(1,1-dimethylethyl); Benzene, 1,2-dimethyl-4-tert-butyl
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Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference |
|---|---|---|
| 375. to 377. | 0.021 | Frinton Laboratories Inc., 1986 |
Gas Chromatography
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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. | 1192. | Matisová, Kovacicová, et al., 1989 | He; Column length: 50. m; Column diameter: 0.20 mm |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 90. | 1425.0 | 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 | HP-5 | 1205. | Isidorov, Krajewska, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 180. C |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 90. | 1425. | Sutter, Peterson, et al., 1997 |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1425. | Ivanciuc, Ivanciuc, et al., 2001 | Program: not specified |
References
Go To: Top, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Frinton Laboratories Inc., 1986
Frinton Laboratories Inc.,
Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [all data]
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,
J. Chromatogr., 1989, 475, 2, 113-123, https://doi.org/10.1016/S0021-9673(01)89667-9
. [all data]
Döring, Estel, et al., 1974
Döring, C.E.; Estel, D.; Fischer, R.,
Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten,
J. Prakt. Chem., 1974, 316, 1, 1-12, https://doi.org/10.1002/prac.19743160102
. [all data]
Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A.,
Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system,
J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3
. [all data]
Sutter, Peterson, et al., 1997
Sutter, J.M.; Peterson, T.A.; Jurs, P.C.,
Prediction of gas chromatographic retention indices of alkylbenzenes,
Anal. Chim. Acta., 1997, 342, 2-3, 113-122, https://doi.org/10.1016/S0003-2670(96)00578-8
. [all data]
Ivanciuc, Ivanciuc, et al., 2001
Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T.,
Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors,
SAR QSAR Environ. Res., 2001, 11, 5-6, 419-452, https://doi.org/10.1080/10629360108035362
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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