Benzene, 1,3,5-tris(1-methylethyl)-
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChIKey: VUMCUSHVMYIRMB-UHFFFAOYSA-N
- CAS Registry Number: 717-74-8
- 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: Benzene, 1,3,5-triisopropyl-; 1,3,5-Triisopropylbenzene; 2,4,6-Triisopropylbenzene
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Phase change data
Go To: Top, 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 | 507.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 511.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 509.4 | K | N/A | Volkov and Zavgorodnii, 1959 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 265.8 | K | N/A | McCaulay, Lien, et al., 1954 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 15.4 ± 0.1 | kcal/mol | GS | Verekin, 1998 | Based on data from 283. to 323. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
15.4 ± 0.07 | 303. | GS | Verekin, 1998 | Based on data from 283. to 323. K.; AC |
16.1 | 297. | N/A | Kasehgari, Mokbel, et al., 1993 | Based on data from 282. to 388. K.; AC |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, 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. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-5139 |
NIST MS number | 228256 |
Gas Chromatography
Go To: Top, Phase change data, 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-101 | 100. | 1325. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | OV-101 | 120. | 1326. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | OV-101 | 140. | 1327. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | Squalane | 86. | 1285.7 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 1287.5 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1324.9 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 120. | 1325.7 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 140. | 1326.7 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | Squalane | 86. | 1285.7 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 1287.5 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 80. | 1282.82 | Soják and Rijks, 1976 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 90. | 1457.8 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Capillary | Carbowax 6000 | 90. | 1495.2 | 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 | 1327. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Sil5 CB MS | 1324.3 | Helmig, Bocquet, et al., 2004 | 60. m/0.32 mm/0.25 μm, He; Program: 40C(1min) => 25C/min => 120C => 2C/min => 190C => 25C/min => 250C (5min) |
Capillary | DB-1 | 1322.6 | Helmig, Bocquet, et al., 2004 | 30. m/0.32 mm/0.1 μm, He; Program: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min) |
Capillary | DB-1 | 1322.8 | Helmig, Bocquet, et al., 2004 | 30. m/0.32 mm/0.25 μm, He; Program: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 120. | 1327. | Chen and Feng, 2006 | |
Capillary | Squalane | 95.4 | 1277. | Sojak and Vigdergauz, 1978 | H2 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 1327. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | HP-5 MS | 1328. | Xu, Han, et al., 2012 | 30. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min |
Capillary | HP-5 MS | 1328. | Xu, Han, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 1322.6 | Helmig, Revermann, et al., 2003 | 30. m/0.32 mm/0.1 μm, He; Program: 40C (2min) => 20C/min => 80C => 3C/min => 145C => 45C/min => 225C (3min) |
Capillary | SE-30 | 1329. | Xiuhua, Zhang, et al., 1996 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 100. | 1481. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 100. | 1482. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 120. | 1482. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 140. | 1483. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 160. | 1487. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 80. | 1480. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | Carbowax 20M | 90. | 1458. | Sutter, Peterson, et al., 1997 |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1458. | Ivanciuc, Ivanciuc, et al., 2001 | Program: not specified |
References
Go To: Top, Phase change data, 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.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [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]
Volkov and Zavgorodnii, 1959
Volkov, R.N.; Zavgorodnii, S.V.,
Zh. Obshch. Khim., 1959, 29, 3672-7. [all data]
McCaulay, Lien, et al., 1954
McCaulay, D.A.; Lien, A.P.; Launer, P.J.,
J. Am. Chem. Soc., 1954, 76, 2354. [all data]
Verekin, 1998
Verekin, S.P.,
Thermochemical properties of isopropylbenzenes,
Thermochim. Acta, 1998, 316, 131-136. [all data]
Kasehgari, Mokbel, et al., 1993
Kasehgari, H.; Mokbel, I.; Viton, C.; Jose, J.,
Vapor pressure of 11 alkylbenzenes in the range 10-3 -- 280 torr, correlation by equation of state,
Fluid Phase Equilibria, 1993, 87, 1, 133-152, https://doi.org/10.1016/0378-3812(93)85022-E
. [all data]
Gerasimenko and Nabivach, 1982
Gerasimenko, V.A.; Nabivach, V.M.,
Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C8-C1 2 on polydimethylsiloxane,
Zh. Anal. Khim., 1982, 37, 110-116. [all data]
Macák, Nabivach, et al., 1982
Macák, J.; Nabivach, V.; Buryan, P.; Sindler, S.,
Dependence of retention indices of alkylbenzenes on their molecular structure,
J. Chromatogr., 1982, 234, 2, 285-302, https://doi.org/10.1016/S0021-9673(00)81867-1
. [all data]
Gerasimenko, Kirilenko, et al., 1981
Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M.,
Capillary gas chromatography of aromatic compounds found in coal tar fractions,
J. Chromatogr., 1981, 208, 1, 9-16, https://doi.org/10.1016/S0021-9673(00)87953-4
. [all data]
Nabivach, Bur'yan, et al., 1978
Nabivach, V.M.; Bur'yan, P.; Matsak, I.,
Retention indices of aromatic hydrocarbons on a squalane capillary column,
Zh. Anal. Khim., 1978, 33, 7, 1108-1113. [all data]
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,
J. Chromatogr., 1976, 119, 505-521, https://doi.org/10.1016/S0021-9673(00)86812-0
. [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]
Svob and Deur-Siftar, 1974
Svob, V.; Deur-Siftar, D.,
Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products,
J. Chromatogr., 1974, 91, 677-689, https://doi.org/10.1016/S0021-9673(01)97947-6
. [all data]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
Helmig, Bocquet, et al., 2004
Helmig, D.; Bocquet, F.; Pollmann, J.; Revermann, T.,
Analytical techniques for sesquiterpene emission rate studies in vegetation enclosure experiments,
Atmos. Environ., 2004, 38, 4, 557-572, https://doi.org/10.1016/j.atmosenv.2003.10.012
. [all data]
Chen and Feng, 2006
Chen, Y.; Feng, C.-I.,
Regerating the spent metal-contaminated cracking catalyst by ozalic acid,
J. Shanxi Univ. (Nat. Sci. Ed.), 2006, 29, 4, 414-420. [all data]
Sojak and Vigdergauz, 1978
Sojak, L.; Vigdergauz, M.S.,
Comparison of interpolation methods for the interpretation of retention data in gas chromatography,
J. Chromatogr., 1978, 148, 1, 159-167, https://doi.org/10.1016/S0021-9673(00)99332-4
. [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
Xu, Han, et al., 2012
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K.,
Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus, 2012, retrieved from http://www.thefreelibrary.com/Comparative .... [all data]
Xu, Han, et al., 2009
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K.,
Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus,
Phytomedicine: Int. J. Phytotherapy Phytopharmacology, 2009, 16, 6-7, 609-616, https://doi.org/10.1016/j.phymed.2009.03.014
. [all data]
Helmig, Revermann, et al., 2003
Helmig, D.; Revermann, T.; Pollmann, J.; Kaltschmidt, O.; Hernández, A.J.; Bocquet, F.; David, D.,
Calibration system and analytical considerations for quantitative sesquiterpene measurements in air,
J. Chromatogr. A, 2003, 1002, 1-2, 193-211, https://doi.org/10.1016/S0021-9673(03)00619-8
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Xiuhua, Zhang, et al., 1996
Xiuhua, Zh.; Zhang, L.; Che, X.,
Prediction of the Kovats retention indexes of polysubstituted alkylbenzenes,
Chin. J. Chromatogr., 1996, 14, 4, 244-248. [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,
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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, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point 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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