3-Thiophenecarboxaldehyde

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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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δvap12.6 ± 0.29kcal/molCRibeiro da Silva and Santos, 2008AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
359.90.026Weast and Grasselli, 1989BS

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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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-4642
NIST MS number 230589

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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
CapillarySPB-1100.960.Misharina, Beletsky, et al., 199460. m/0.32 mm/0.25 μm
CapillarySE-30100.956.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 μm, He
CapillaryOV-101100.960.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 μm, He

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 40M100.1653.Golovnya, Misharina, et al., 199250. m/0.32 mm/0.25 μm, He

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

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Column type Active phase I Reference Comment
CapillaryDB-1952.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryDB-1952.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryCP Sil 8 CB1003.Elmore, Campo, et al., 200260. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C
CapillarySPB-1950.Misharina, Beletsky, et al., 199460. m/0.32 mm/0.25 μm, 8. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-101960.Misharina, Golovnya, et al., 199350. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-101953.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-1968.Zhang and Ho, 199160. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C
CapillaryDB-1968.Zhang and Ho, 1991, 260. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS1003.Elmore, Mottram, et al., 200060. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C
CapillaryDB-51018.Parker, Hassell, et al., 200050. m/0.32 mm/0.5 μm, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C

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

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1666.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillarySupelcowax-101687.Chung, 199960. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillarySupelcowax-101687.Chung, 1999, 260. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryPEG-20M1693.Shimoda, Nakada, et al., 199760. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillaryDB-Wax1693.Shimoda, Shiratsuchi, et al., 199660. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillarySupelcowax-101684.Chung and Cadwallader, 199360. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 195. C @ 40. min
CapillaryCarbowax 40M1657.Golovnya, Misharina, et al., 199250. m/0.32 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1678.Ferrari, Lablanquie, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-1974.Yu, Wu, et al., 199460. m/0.25 mm/1.0 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-1972.Yu, Wu, et al., 1994, 260. m/0.25 mm/1. μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-1981.Yu, Wu, et al., 1994, 260. m/0.25 mm/1. μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-1970.Yu, Wu, et al., 1994, 360. m/0.25 mm/1. μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min

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

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Column type Active phase I Reference Comment
CapillaryHP-1957.Barra, Baldovini, et al., 200750. m/0.2 mm/0.33 μm, He; Program: 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min)

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryAT-Wax1685.Kiss, Csoka, et al., 201160. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1687.Kim. J.H., Ahn, et al., 200460. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C

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.

Ribeiro da Silva and Santos, 2008
Ribeiro da Silva, Manuel A.V.; Santos, Ana Filipa L.O.M., Energetics of thiophenecarboxaldehydes and some of its alkyl derivatives, The Journal of Chemical Thermodynamics, 2008, 40, 6, 917-923, https://doi.org/10.1016/j.jct.2008.02.004 . [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]

Misharina, Beletsky, et al., 1994
Misharina, T.A.; Beletsky, I.V.; Golovnya, R.V., Chromatographic and IR characteristics of methyl-, formyl-, and acetyl-substituted furans and thiophenes, Russ. Chem. Bull. (Engl. Transl.), 1994, 43, 1, 64-69, https://doi.org/10.1007/BF00699137 . [all data]

Golovnya, Misharina, et al., 1992
Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 1992, 34, 9/10, 497-501, https://doi.org/10.1007/BF02290243 . [all data]

Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039 . [all data]

Elmore, Campo, et al., 2002
Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 2002, 50, 5, 1126-1132, https://doi.org/10.1021/jf0108718 . [all data]

Misharina, Golovnya, et al., 1993
Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1993, 42, 7, 1167-1170, https://doi.org/10.1007/BF00701998 . [all data]

Zhang and Ho, 1991
Zhang, Y.; Ho, C.-T., Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione, J. Agric. Food Chem., 1991, 39, 6, 1145-1148, https://doi.org/10.1021/jf00006a031 . [all data]

Zhang and Ho, 1991, 2
Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 1991, 39, 4, 760-763, https://doi.org/10.1021/jf00004a029 . [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 2000, 55, 2, 149-159, https://doi.org/10.1016/S0309-1740(99)00137-0 . [all data]

Parker, Hassell, et al., 2000
Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 2000, 48, 8, 3497-3506, https://doi.org/10.1021/jf991302r . [all data]

Mahadevan and Farmer, 2006
Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 2006, 54, 19, 7242-7250, https://doi.org/10.1021/jf061102x . [all data]

Chung, 1999
Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 1999, 47, 6, 2280-2287, https://doi.org/10.1021/jf981027t . [all data]

Chung, 1999, 2
Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 1999, 47, 7, 2690-2696, https://doi.org/10.1021/jf981166a . [all data]

Shimoda, Nakada, et al., 1997
Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y., Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil, J. Agric. Food Chem., 1997, 45, 8, 3193-3196, https://doi.org/10.1021/jf970172o . [all data]

Shimoda, Shiratsuchi, et al., 1996
Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 1996, 44, 12, 3909-3912, https://doi.org/10.1021/jf960115f . [all data]

Chung and Cadwallader, 1993
Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 1993, 58, 6, 1203-1207, https://doi.org/10.1111/j.1365-2621.1993.tb06148.x . [all data]

Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d . [all data]

Yu, Wu, et al., 1994
Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 1994, 42, 4, 1005-1009, https://doi.org/10.1021/jf00040a032 . [all data]

Yu, Wu, et al., 1994, 2
Yu, T.-H.; Wu, C.-M.; Rosen, R.T.; Hartman, T.G.; Ho, C.-T., Volatile compounds in generated from thermal degradation of alliin and deoxyalliin in an aqueous solution, J. Agric. Food Chem., 1994, 42, 1, 146-153, https://doi.org/10.1021/jf00037a026 . [all data]

Yu, Wu, et al., 1994, 3
Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 1994, 51, 3, 281-286, https://doi.org/10.1016/0308-8146(94)90028-0 . [all data]

Barra, Baldovini, et al., 2007
Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L., Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE), Food Chem., 2007, 101, 3, 1279-1284, https://doi.org/10.1016/j.foodchem.2005.12.027 . [all data]

Kiss, Csoka, et al., 2011
Kiss, M.; Csoka, M.; Gyorfi, J.; Korany, K., Comparison of the fragrance constituents of Tuber aestivium and Tuber Brumale gathered in Hungary, J. Appl. Botany Food Quality, 2011, 84, 102-110. [all data]

Kim. J.H., Ahn, et al., 2004
Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 2004, 69, 2, 179-187, https://doi.org/10.1016/S0969-806X(03)00400-6 . [all data]


Notes

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