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Phase change data

Go To: Top, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil504.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Deltavap58.2kJ/molGCHoskovec, Grygarová, et al., 2005Based on data from 323. - 433. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
372.20.013Aldrich Chemical Company Inc., 1990BS

IR Spectrum

Go To: Top, Phase change data, Mass spectrum (electron ionization), 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, IR 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

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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-3621
NIST MS number 232310

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

Go To: Top, Phase change data, IR Spectrum, 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

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Column type Active phase Temperature (C) I Reference Comment
CapillaryZB-1100.1212.83Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1110.1216.93Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1120.1221.14Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1130.1225.42Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1140.1229.89Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1150.1234.47Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-1160.1239.Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-150.1194.54Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-160.1197.94Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-170.1201.12Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-180.1205.05Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 «mu»m, He
CapillaryZB-190.1208.89Hoskovec, 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
CapillaryOV-1011223.Padrayuttawat, Tamura, et al., 199650. m/0.25 mm/0.2 «mu»m, N2, 2. K/min, 200. C @ 60. min; Tstart: 80. C

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

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Column type Active phase I Reference Comment
CapillaryZB-51238.Ruiz Perez-Cacho, Mahattanatawee, et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryZB-51242.Mahattanatawee, Rouseff, et al., 200530. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-51254.Högnadóttir and Rouseff, 200330. m/0.32 mm/0.5 «mu»m, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-51256.Högnadóttir and Rouseff, 200330. m/0.32 mm/0.5 «mu»m, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryCP Sil 8 CB1240.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm

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

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Column type Active phase I Reference Comment
CapillaryBPX-51257.Dharmawan, Kasapis, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 35C => 4C/min => 200C => 30C/min => 300C (3min)
CapillaryDB-51246.Wang, Finn, et al., 200530. m/0.32 mm/1. «mu»m, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min)
CapillaryDB-51234.Klesk and Qian, 200330. m/0.25 mm/0.25 «mu»m, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min)
CapillaryDB-51249.Klesk and Qian, 2003, 230. m/0.32 mm/1. «mu»m, He; Program: 40C(2min) => 2C/min => 100C => 10C/min => 230C (5min)

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1752.Ruiz Perez-Cacho, Mahattanatawee, et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1740.Choi, 200560. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax1747.Mahattanatawee, Rouseff, et al., 200530. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1751.Högnadóttir and Rouseff, 200330. m/0.32 mm/0.5 «mu»m, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1744.Choi and Sawamura, 200060. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryCP-Wax 52CB1714.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB1718.Chevance and Farmer, 1999, 260. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryDB-FFAP1717.Guillard, le Quere, et al., 1997H2, 3. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 220. C
CapillaryDB-FFAP1719.Guillard, le Quere, et al., 1997H2, 3. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryStabilwax1745.Wang, Finn, et al., 200530. m/0.32 mm/1. «mu»m, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min)
CapillaryStabilwax1749.Klesk and Qian, 200330. m/0.32 mm/1. «mu»m, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min)
CapillaryDB-Wax1751.Klesk and Qian, 2003, 230. m/0.25 mm/0.5 «mu»m, He; Program: 40C(2min) => 2C/min => 100C => 10C/min => 230C (5min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51245.Choi, 200630. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-51242.Agnihotri, Thappa, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 90. C @ 2. min, 7. K/min, 220. C @ 5. min
CapillaryDB-11222.Choi, 200460. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryZB-51263.Jürgens and Dötterl, 200460. m/0.25 mm/0.25 «mu»m, He, 40. C @ 4.6 min, 6. K/min, 260. C @ 1. min
CapillaryRSL-2001231.Jirovetz, Buchbauer, et al., 200330. m/0.25 mm/0.25 «mu»m, H2, 40. C @ 2. min, 6. K/min, 280. C @ 10. min
CapillaryDB-11270.Hedin, McKibben, et al., 200030. m/0.32 mm/0.25 «mu»m, 45. C @ 2. min, 15. K/min, 300. C @ 5. min
CapillaryOV-1011228.Egolf and Jurs, 19932. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillarySPB-51249.King and Knight, 19928. K/min; Column length: 30. m; Phase thickness: 1.0 «mu»m; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryHP-11210.Carpino, Mallia, et al., 200412. m/0.32 mm/0.52 «mu»m; Program: 35C(3min) => 6C/min => 190C => 30C/min => 225C

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1748.Choi, 200660. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax1728.Lee, Umano, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C
CapillaryDB-Wax1741.Choi, 200460. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax1721.Umano, Hagi, et al., 200260. m/0.25 mm/0.25 «mu»m, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryDB-Wax1729.Umano, Hagi, et al., 200060. m/0.25 mm/0.25 «mu»m, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryCarbowax 20M1715.Egolf and Jurs, 19932. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C

References

Go To: Top, Phase change data, IR Spectrum, 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.

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]

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]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Padrayuttawat, Tamura, et al., 1996
Padrayuttawat, A.; Tamura, H.; Yamao, M., A split injection system for the analysis of purge and trap headspace of the volatile components in Citrus sudachi, J. Hi. Res. Chromatogr., 1996, 19, 6, 365-369, https://doi.org/10.1002/jhrc.1240190613 . [all data]

Ruiz Perez-Cacho, Mahattanatawee, et al., 2007
Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 2007, 55, 14, 5761-5767, https://doi.org/10.1021/jf0703856 . [all data]

Mahattanatawee, Rouseff, et al., 2005
Mahattanatawee, K.; Rouseff, R.; Filomena Valim, M.; Naim, M., Identification and aroma impact of norisoprenoids in orange juice, J. Agric. Food Chem., 2005, 53, 2, 393-397, https://doi.org/10.1021/jf049012k . [all data]

Högnadóttir and Rouseff, 2003
Högnadóttir, Á.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 2003, 998, 1-2, 201-211, https://doi.org/10.1016/S0021-9673(03)00524-7 . [all data]

Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d . [all data]

Dharmawan, Kasapis, et al., 2007
Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R., Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice, Flavour Fragr. J., 2007, 22, 3, 228-232, https://doi.org/10.1002/ffj.1790 . [all data]

Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m . [all data]

Klesk and Qian, 2003
Klesk, K.; Qian, M., Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries, J. Agric. Food Chem., 2003, 51, 11, 3436-3441, https://doi.org/10.1021/jf0262209 . [all data]

Klesk and Qian, 2003, 2
Klesk, K.; Qian, M., Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique, J. Food Sci., 2003, 68, 2, 697-700, https://doi.org/10.1111/j.1365-2621.2003.tb05734.x . [all data]

Choi, 2005
Choi, H.-S., Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil, J. Agric. Food Chem., 2005, 53, 5, 1642-1647, https://doi.org/10.1021/jf040324x . [all data]

Choi and Sawamura, 2000
Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 2000, 48, 10, 4868-4873, https://doi.org/10.1021/jf000651e . [all data]

Chevance and Farmer, 1999, 2
Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5161-5168, https://doi.org/10.1021/jf9905166 . [all data]

Guillard, le Quere, et al., 1997
Guillard, A.-S.; le Quere, J.-L.; Vendeuvre, J.-L., Emerging research approaches benefit to the study of cooked cured ham flavour, Food Chem., 1997, 59, 4, 567-572, https://doi.org/10.1016/S0308-8146(97)00001-0 . [all data]

Choi, 2006
Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 2006, 21, 4, 604-608, https://doi.org/10.1002/ffj.1602 . [all data]

Agnihotri, Thappa, et al., 2004
Agnihotri, V.K.; Thappa, R.K.; Meena, B.; Kapahi, B.K.; Saxena, R.K.; Qazi, G.N.; Agarwal, S.G., Essential oil composition of aerial parts of Angelica glauca growing wild in North-West Himalaya (India), Phytochemistry, 2004, 65, 16, 2411-2413, https://doi.org/10.1016/j.phytochem.2004.07.004 . [all data]

Choi, 2004
Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 2004, 19, 5, 406-412, https://doi.org/10.1002/ffj.1283 . [all data]

Jürgens and Dötterl, 2004
Jürgens, A.; Dötterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 2004, 91, 12, 1969-1980, https://doi.org/10.3732/ajb.91.12.1969 . [all data]

Jirovetz, Buchbauer, et al., 2003
Jirovetz, L.; Buchbauer, G.; Stoyanova, A.S.; Georgiev, E.V.; Damianova, S.T., Composition, quality control, and antimicrobial activity of the essential oil of long-time stored dill (Anethum graveolens L.) seeds from Bulgaria, J. Agric. Food Chem., 2003, 51, 13, 3854-3857, https://doi.org/10.1021/jf030004y . [all data]

Hedin, McKibben, et al., 2000
Hedin, P.A.; McKibben, G.H.; Dollar, D.A., Role of ground trash volatiles in the selection of hibernation sites by boll weevils, J. Agric. Food Chem., 2000, 48, 8, 3673-3676, https://doi.org/10.1021/jf991001h . [all data]

Egolf and Jurs, 1993
Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 1993, 65, 21, 3119-3126, https://doi.org/10.1021/ac00069a027 . [all data]

King and Knight, 1992
King, J.R.; Knight, R.J., Volatile components of the leaves of various avocado cultivars, J. Agric. Food Chem., 1992, 40, 7, 1182-1185, https://doi.org/10.1021/jf00019a020 . [all data]

Carpino, Mallia, et al., 2004
Carpino, S.; Mallia, S.; Licitra, G.; van Soest, P.J.; Acree, T.E., Aroma compounds of some Hyblean pasture species, Flavour Fragr. J., 2004, 19, 4, 293-297, https://doi.org/10.1002/ffj.1346 . [all data]

Lee, Umano, et al., 2005
Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 2005, 91, 1, 131-137, https://doi.org/10.1016/j.foodchem.2004.05.056 . [all data]

Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951 . [all data]

Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738 . [all data]


Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References