Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

NOTICE: Due to scheduled maintenance at our Gaithersburg campus, this site will not be available from 5:00 pm EDT (21:00 UTC) on Friday October 25 until 5:00 pm (21:00 UTC) on Sunday October 27. We apologize for any inconvenience this outage may cause.

Benzene, 1,3,5-tris(1-methylethyl)-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Phase change data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 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
Tboil507.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil511.2KN/AWeast and Grasselli, 1989BS
Tboil509.4KN/AVolkov and Zavgorodnii, 1959Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus265.8KN/AMcCaulay, Lien, et al., 1954Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Deltavap15.4 ± 0.1kcal/molGSVerekin, 1998Based on data from 283. - 323. K.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
15.4 ± 0.07303.GSVerekin, 1998Based on data from 283. - 323. K.; AC
16.1297.N/AKasehgari, Mokbel, et al., 1993Based on data from 282. - 388. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
8.24PEHowell, Goncalves, et al., 1984LBLHLM

IR Spectrum

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Gas phase ion energetics data, IR Spectrum, UV/Visible 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Phase change data, Gas phase ion energetics 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

UVVis spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

Source Dale, 1961
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. 13923
Instrument Perkin-Elmer Model 21
Melting point -7.4
Boiling point 238

Gas Chromatography

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101100.1325.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillaryOV-101120.1326.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillaryOV-101140.1327.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillarySqualane86.1285.7Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.1287.5Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101100.1324.9Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101120.1325.7Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101140.1326.7Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillarySqualane86.1285.7Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.1287.5Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane80.1282.82Soják and Rijks, 1976H2; Column length: 100. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M90.1457.8Döring, Estel, et al., 1974Column length: 100. m; Column diameter: 0.2 mm
CapillaryCarbowax 600090.1495.2Svob and Deur-Siftar, 1974He; Column length: 10. m; Column diameter: 0.25 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH1327.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Sil5 CB MS1324.3Helmig, Bocquet, et al., 200460. m/0.32 mm/0.25 «mu»m, He; Program: 40C(1min) => 25C/min => 120C => 2C/min => 190C => 25C/min => 250C (5min)
CapillaryDB-11322.6Helmig, Bocquet, et al., 200430. m/0.32 mm/0.1 «mu»m, He; Program: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min)
CapillaryDB-11322.8Helmig, Bocquet, et al., 200430. m/0.32 mm/0.25 «mu»m, He; Program: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min)

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone120.1327.Chen and Feng, 2006 
CapillarySqualane95.41277.Sojak and Vigdergauz, 1978H2

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH1327.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryHP-5 MS1328.Xu, Han, et al., 201230. m/0.25 mm/0.25 «mu»m, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryHP-5 MS1328.Xu, Han, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-11322.6Helmig, Revermann, et al., 200330. m/0.32 mm/0.1 «mu»m, He; Program: 40C (2min) => 20C/min => 80C => 3C/min => 145C => 45C/min => 225C (3min)
CapillarySE-301329.Xiuhua, Zhang, et al., 1996Program: not specified

Normal alkane RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M100.1481.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M100.1482.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M120.1482.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M140.1483.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M160.1487.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M80.1480.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryCarbowax 20M90.1458.Sutter, Peterson, et al., 1997 

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1458.Ivanciuc, Ivanciuc, et al., 2001Program: not specified

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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.

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]

Howell, Goncalves, et al., 1984
Howell, J.O.; Goncalves, J.M.; Amatore, C.; Klasinc, L.; Wightman, R.M.; Kochi, J.K., Electron transfer from aromatic hydrocarbons and their «pi»-complexes with metals. Comparison of the standard oxidation potentials and vertical ionization potentials, J. Am. Chem. Soc., 1984, 106, 3968. [all data]

Dale, 1961
Dale, J., Chem. Ber., 1961, 94, 2821. [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 . [all data]

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, 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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References