Benzenemethanol, α,α-dimethyl-

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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:
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil475.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus310.KN/ADolbneva, Dikii, et al., 1982Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC
Tfus346.KN/AWelsh and Drake, 1938Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Δvap15.5 ± 0.1kcal/molGSVerevkin, 1999Based on data from 311. to 338. K.; AC
Quantity Value Units Method Reference Comment
Δsub19.7 ± 0.2kcal/molN/AVerevkin, 1999AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
15.2 ± 0.1325.GSVerevkin, 1999Based on data from 311. to 338. K.; AC
12.6406.AStephenson and Malanowski, 1987Based on data from 391. to 423. K.; AC

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
19.8 ± 0.2289.GSVerevkin, 1999Based on data from 276. to 302. K.; AC
20.9 ± 0.62294.VVan-Chin-Syan, Dolbneva, et al., 1984see Dolbneva, Dikii, et al., 1984; ALS

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 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

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L130.1076.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1080.Kallio, Jussila, et al., 200620. m/0.25 mm/0.25 μm, 60. C @ 4. min, 5. K/min, 240. C @ 15. min
CapillaryDB-51089.6Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1776.Gurbuz O., Rouseff J.M., et al., 200660. m/0.25 mm/0.25 μm, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C

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

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1782.Whitfield, Shea, et al., 1981Column length: 150. m; Column diameter: 0.75 mm; Program: not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1098.Xu, Han, et al., 201230. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryVF-5 MS1089.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS1090.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryHP-5 MS1090.Radulovic, Blagojevic, et al., 201030. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryHP-5 MS1098.Xu, Han, et al., 200930. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryHP-11057.Castel, Fernandez, et al., 200650. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min
CapillaryBPX-51102.Dickschat, Martens, et al., 200525. m/0.22 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; Tend: 320. C
CapillaryUltra-21095.King, Matthews, et al., 199550. m/0.32 mm/0.52 μm, He, 40. C @ 3. min, 4. K/min, 250. C @ 30. min

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-Innowax1770.Soria, Sanz, et al., 200850. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryDB-Wax1759.Umano, Nakahara, et al., 199960. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryPEG-20M1779.Kubota, Nakamoto, et al., 1991N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 180. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySupelcowax 101770.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)

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.

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]

Dolbneva, Dikii, et al., 1982
Dolbneva, T.N.; Dikii, M.A.; Van-Chin-Syan, Yu.Ya.; Gevus, O.I., Thermodynamic properties of diisopropylbenzene derivatives, Deposited Doc. ONIITEkhim Cherkassy, 1982, Doc. No. 293 khp - 82, 1982. [all data]

Welsh and Drake, 1938
Welsh, L.H.; Drake, N.L., The Condensation of Tertiary Aryl Substituted Carbinos with Phenol in the Presence of Aluminum Chloride, J. Am. Chem. Soc., 1938, 60, 59. [all data]

Verevkin, 1999
Verevkin, Sergey P., Strain Effects in Phenyl-Substituted Methanes. Geminal Interaction between Phenyl and the Electron-Releasing Substituent in Benzylamines and Benzyl Alcohols, J. Chem. Eng. Data, 1999, 44, 6, 1245-1251, https://doi.org/10.1021/je990118z . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Van-Chin-Syan, Dolbneva, et al., 1984
Van-Chin-Syan, Yu.Ya.; Dolbneva, T.N.; Dikii, M.A.; Cuchmarev, S.K., Thermochemistry of derivatives of isopropylbenzene and p-diisopropylbenzene, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 1783-1785. [all data]

Dolbneva, Dikii, et al., 1984
Dolbneva, T.N.; Dikii, M.A.; Wang, C.H.; Gevus, O.I., Thermodynamic properties of derivatives of diisopropylbenzene, Deposited Document, SPSTL 293 Khp-D82. Chem. Abst. 101:22824c, 1984, 1-6. [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Kallio, Jussila, et al., 2006
Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T., Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest, J. Chromatogr. A, 2006, 1125, 2, 234-243, https://doi.org/10.1016/j.chroma.2006.05.050 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Gurbuz O., Rouseff J.M., et al., 2006
Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 2006, 54, 11, 3990-3996, https://doi.org/10.1021/jf053278p . [all data]

Whitfield, Shea, et al., 1981
Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J., Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands, Aust. J. Bot., 1981, 29, 2, 195-208, https://doi.org/10.1071/BT9810195 . [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]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R., Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae), Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168 . [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]

Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 2006, 21, 1, 59-67, https://doi.org/10.1002/ffj.1502 . [all data]

Dickschat, Martens, et al., 2005
Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2005, 2, 7, 837-865, https://doi.org/10.1002/cbdv.200590062 . [all data]

King, Matthews, et al., 1995
King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 1995, 43, 3, 773-778, https://doi.org/10.1021/jf00051a039 . [all data]

Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., 2008, 1-12. [all data]

Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i . [all data]

Kubota, Nakamoto, et al., 1991
Kubota, K.; Nakamoto, A.; Moriguchi, M.; Kobayashi, A.; Ishii, H., Formation of pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazine in the volatiles of boiled short-necked clam, clam, and corbicula, J. Agric. Food Chem., 1991, 39, 6, 1127-1130, https://doi.org/10.1021/jf00006a027 . [all data]

Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010 . [all data]


Notes

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