Benzene, 1,3-dimethyl-5-(1-methylethyl)-
- Formula: C11H16
- Molecular weight: 148.2447
- IUPAC Standard InChIKey: RMKJTYPFCFNTGQ-UHFFFAOYSA-N
- CAS Registry Number: 4706-90-5
- 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: Cumene, 3,5-dimethyl-; 1-Isopropyl-3,5-dimethylbenzene; 1,3-Dimethyl-5-isopropylbenzene; 3,5-Dimethylcumene; 5-Isopropyl-m-xylene; 5-Isopropyl-1,3-dimethylbenzene; 5-Isopropyl-meta-xylene; 1,3-Dimethyl-5-(1-methylethyl)-benzene
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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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 468.7 | K | N/A | McCaulay, Lien, et al., 1954 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 470. | K | N/A | Roberts and Good, 1951 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 216.0 | K | N/A | McCaulay, Lien, et al., 1954 | Uncertainty assigned by TRC = 1. K; TRC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
357.2 | 0.022 | Weast and Grasselli, 1989 | BS |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | Kusakov, et al., 1963 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 20036 |
Instrument | unknown |
Gas Chromatography
Go To: Top, Phase change data, IR Spectrum, UV/Visible spectrum, 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 | HP-1 | 60. | 1094. | Zhang, Li, et al., 1992 | N2; Column length: 25. m; Column diameter: 0.20 mm |
Capillary | HP-1 | 60. | 1094. | Zhang, Li, et al., 1992 | N2; Column length: 25. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1103. | Matisová, Kovacicová, et al., 1989 | He; Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1103. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1103. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 90. | 1330.8 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Capillary | Carbowax 20M | 90. | 1364.3 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Capillary | Carbowax 20M | 90. | 1377.9 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 120. | 1108. | Protic, Svob, et al., 1980 | He; Column length: 40. m; Column diameter: 0.50 mm |
Capillary | OV-1 | 120. | 1113. | Protic, Svob, et al., 1980 | He; Column length: 40. m; Column diameter: 0.50 mm |
Capillary | Squalane | 130. | 1105. | Papazova and Pankova, 1975 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 100. | 1364. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 100. | 1364. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 120. | 1374. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 140. | 1385. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 160. | 1393. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | Carbowax 20M | 90. | 1331. | Sutter, Peterson, et al., 1997 |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1332. | Ivanciuc, Ivanciuc, et al., 2001 | Program: not specified |
References
Go To: Top, Phase change data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
McCaulay, Lien, et al., 1954
McCaulay, D.A.; Lien, A.P.; Launer, P.J.,
J. Am. Chem. Soc., 1954, 76, 2354. [all data]
Roberts and Good, 1951
Roberts, R.M.; Good, G.M.,
Effect of Nuclear Substitution on the Rate of SIlica-Zirconia-Alumina- Catalyzed Depropylation of Cumene,
J. Am. Chem. Soc., 1951, 73, 1320. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Kusakov, et al., 1963
Kusakov, M.M., et al.,
Ultraviolet Absorption Spectra of Aromatic Hydrocarbons, 1963, 74. [all data]
Zhang, Li, et al., 1992
Zhang, M.J.; Li, S.D.; Chen, B.J.,
Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions,
Chromatographia, 1992, 33, 3/4, 138-146, https://doi.org/10.1007/BF02275894
. [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]
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,
J. Chromatogr., 1988, 455, 301-309, https://doi.org/10.1016/S0021-9673(01)82129-4
. [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]
Protic, Svob, et al., 1980
Protic, G.; Svob, V.; Deur-Siftar, D.,
Mass spectrometric and gas chromatographic data in hydrocarbon analyse,
Sci. Papers of the Prague Institute of Chem. Technol., 1980, D42, 139-147. [all data]
Papazova and Pankova, 1975
Papazova, D.I.; Pankova, M.C.,
Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 °),
J. Chromatogr., 1975, 105, 2, 411-414, https://doi.org/10.1016/S0021-9673(01)82276-7
. [all data]
Nesterov, Nesterova, et al., 2000
Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S.,
Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M,
Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 2000, 43, 4, 39-45. [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
Go To: Top, Phase change data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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