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(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

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Condensed phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltacliquid-1470.0kcal/molCcbAuwsers, Roth, et al., 1910Corresponding «DELTA»fliquid = -17.0 kcal/mol (simple calculation by NIST; no Washburn corrections)

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

Quantity Value Units Method Reference Comment
Tboil428.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus218.39KN/AGomes, Serrano, et al., 1988Uncertainty assigned by TRC = 0.15 K; TRC

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:


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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IR spectrum
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Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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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

Spectrum

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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

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 Chemical Concepts
NIST MS number 156666

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.


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
CapillaryZB-1100.941.76Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1110.945.19Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1120.948.69Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1130.952.3Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1140.955.94Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1150.959.63Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1160.963.45Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1170.967.39Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-160.928.69Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-170.931.87Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-180.935.08Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-190.938.37Hoskovec, Grygarová, et al., 200530. m/0.32 mm/1. «mu»m, He
CapillaryZB-1100.941.85Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1110.945.26Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1120.948.88Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1130.952.43Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1140.956.02Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-140.922.57Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-150.925.64Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-160.928.73Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-170.931.91Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-180.935.13Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-190.938.44Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5937.Dickens, 199930. m/0.25 mm/0.25 «mu»m, 50. C @ 2. min, 15. K/min, 235. C @ 2. min

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-5937.Dickens J.C., 2000Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryEquity-5959.Rocha, Coelho, et al., 200760. m/0.25 mm/1. «mu»m, He, 40. C @ 1. min, 5. K/min, 260. C @ 15. min
CapillaryHP-5MS936.Saroglou, Marin, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 60. C @ 5. min, 4. K/min; Tend: 280. C
CapillaryHP-5MS934.Saroglou, Dorizas, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 60. C @ 5. min, 4. K/min; Tend: 280. C
CapillaryHP-5MS936.Grujic-Jovanovic, Skaltsa, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 60. C @ 5. min, 4. K/min; Tend: 280. C
CapillaryHP-5MS938.Karioti, Hadjipavlou-Litina, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 60. C @ 5. min, 4. K/min; Tend: 280. C

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

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Column type Active phase I Reference Comment
CapillaryHP-Innowax1030.Saroglou, Marin, et al., 200730. m/0.25 mm/0.5 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 260. C
CapillaryHP-Innowax1030.Grujic-Jovanovic, Skaltsa, et al., 200430. m/0.25 mm/0.5 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 260. C
CapillaryCP-Wax 52CB1008.Kjeldsen, Christensen, et al., 200350. m/0.25 mm/0.2 «mu»m, He, 32. C @ 1. min, 1. K/min; Tend: 220. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5929.Limberger, Sobral, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 230. C
CapillaryOV-101930.Orav, Kailas, et al., 200250. m/0.2 mm/0.5 «mu»m, He, 2. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySupelcowax-101029.Orav, Kailas, et al., 200260. m/0.2 mm/0.5 «mu»m, He, 2. K/min; Tstart: 70. C; Tend: 220. C

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Auwsers, Roth, et al., 1910
Auwsers, K.; Roth, W.A.; Eisenlohr, F., III. Verbrennungswarmen von Terpenen und Styrolen, Justus Liebigs Ann. Chem., 1910, 267-290. [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]

Gomes, Serrano, et al., 1988
Gomes, A.; Serrano, L.; Fareio, F., Solid-Liquid Equilibria in 1,8-Cineole/TErpenic Hydrocarbon Systems, J. Chem. Eng. Data, 1988, 33, 194. [all data]

Hoskovec, Grygarová, et al., 2005
Hoskovec, Michal; Grygarová, Dana; Cvacka, Josef; Streinz, Ludvík; Zima, Jirí; Verevkin, Sergey P.; Koutek, Bohumír, Determining the vapour pressures of plant volatiles from gas chromatographic retention data, Journal of Chromatography A, 2005, 1083, 1-2, 161-172, https://doi.org/10.1016/j.chroma.2005.06.006 . [all data]

Dickens, 1999
Dickens, J.C., Predator-prey interactions: olfactory adaptations of generalist and specialist predators, Agric. For. Entomol., 1999, 1, 1, 47-54, https://doi.org/10.1046/j.1461-9563.1999.00007.x . [all data]

Dickens J.C., 2000
Dickens J.C., Sexual maturation and temporal variation of neural responses in adult Colorado potato beetles to volatiles emitted by potato plants, J. Chem. Ecol., 2000, 26, 5, 1265-1279, https://doi.org/10.1023/A:1005492229377 . [all data]

Rocha, Coelho, et al., 2007
Rocha, S.M.; Coelho, E.; Zrostlikova, J.; Delgadillo, I.; Coimbra b, M.A., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry of monoterpenoids as a powerful tool for grape origin traceability, J. Chromatogr. A, 2007, 1161, 1-2, 292-299, https://doi.org/10.1016/j.chroma.2007.05.093 . [all data]

Saroglou, Marin, et al., 2007
Saroglou, V.; Marin, P.D.; Rancic, A.; Veljic, M.; Skaltsa, H., Composition and antimicrobial activity of the essential oil of six Hypericum species from Serbia, Biochem. Syst. Ecol., 2007, 35, 3, 146-152, https://doi.org/10.1016/j.bse.2006.09.009 . [all data]

Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087 . [all data]

Grujic-Jovanovic, Skaltsa, et al., 2004
Grujic-Jovanovic, S.; Skaltsa, H.D.; Marin, P.; Sokovic, M., Composition and antibacterial activity of the essential oil of six Stachys species from Serbia, Flavour Fragr. J., 2004, 19, 2, 139-144, https://doi.org/10.1002/ffj.1275 . [all data]

Karioti, Hadjipavlou-Litina, et al., 2004
Karioti, A.; Hadjipavlou-Litina, D.; Mensah, M.L.K.; Fleischer, T.C.; Skaltsa, H., Composition and antioxidant activity of the essential oils of Xylopia aethiopica (Dun) A. Rich. (Annonaceae) leaves, stem bark, root bark, and fresh and dried fruits, growing in Ghana, J. Agric. Food Chem., 2004, 52, 26, 8094-8098, https://doi.org/10.1021/jf040150j . [all data]

Kjeldsen, Christensen, et al., 2003
Kjeldsen, F.; Christensen, L.P.; Edelenbos, M., Changes in volatile compounds of carrots (Daucus carota L.) during refrigerated and frozen storage, J. Agric. Food Chem., 2003, 51, 18, 5400-5407, https://doi.org/10.1021/jf030212q . [all data]

Limberger, Sobral, et al., 2005
Limberger, R.P.; Sobral, M.; Henriques, A.T., Intraspecific volatile oil variation in Myrceugenia cucullata (Myrtaceae), Biochem. Syst. Ecol., 2005, 33, 3, 287-293, https://doi.org/10.1016/j.bse.2004.10.002 . [all data]

Orav, Kailas, et al., 2002
Orav, A.; Kailas, T.; Müürisepp, M., Composition of blackcurrant aroma isolated from leaves, buds, and berries of Ribes nigrum L., Proc. Est. Acad. Sci. Chem., 2002, 51, 4, 225-234. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References