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Methyl 2-furoate


Gas 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
Deltafgas-405. ± 2.kJ/molCcbBalepin, Lebedev, et al., 1980see Balepin, Lebedev, et al., 1978

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
Deltafliquid-450.2 ± 0.4kJ/molCcbBalepin, Lebedev, et al., 1980see Balepin, Lebedev, et al., 1978
Quantity Value Units Method Reference Comment
Deltacliquid-2769. ± 0.4kJ/molCcbBalepin, Lebedev, et al., 1980see Balepin, Lebedev, et al., 1978; Corresponding «DELTA»fliquid = -450.2 kJ/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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil454.5KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Deltavap45.2 ± 0.8kJ/molVBalepin, Lebedev, et al., 1980see Balepin, Lebedev, et al., 1978; ALS
Deltavap45.2kJ/molN/ABalepin, Lebedev, et al., 1980DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
44.43454.8VMathews and Fehlandt, 1931ALS

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.32 ± 0.05EILinda, Marino, et al., 1971LLK
9.00 ± 0.05PEFringuelli, Marino, et al., 1976Vertical value; LLK

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 NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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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Mass spectrum
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1.) Enter the desired X axis range (e.g., 100, 200)
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Additional Data

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

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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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 134082

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, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-201561.MacLeod and Pieris, 1983H2, 65. C @ 3. min, 12. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tend: 180. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5983.Quijano, Salamanca, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 50. C @ 4. min, 4. K/min, 250. C @ 10. min
CapillaryHP-5MS983.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-5980.Pino, Marbot, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-5983.Pino, Marbot, et al., 200230. m/0.25 mm/0.25 «mu»m, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
PackedSE-30950.van den Dool and Kratz, 1963Celite; Tstart: 75. C; Tend: 228. C

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

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Column type Active phase I Reference Comment
CapillaryVF-5MS984.9Tret'yakov, 200730. m/0.25 mm/0.25 «mu»m, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

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

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Column type Active phase I Reference Comment
CapillaryZB-Wax1572.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 «mu»m, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min
CapillaryDB-Wax1553.Varming, Andersen, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 40. C @ 10. min, 6. K/min, 240. C @ 25. min
CapillaryAT-Wax1563.Pino, Almora, et al., 200360. m/0.32 mm/0.25 «mu»m, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryCarbowax 20M1569.Chen, Kuo, et al., 1986He, 50. C @ 5. min, 2. K/min, 200. C @ 40. min; Column length: 50. m; Column diameter: 0.32 mm

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

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Column type Active phase I Reference Comment
CapillaryCarbowax1562.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax1563.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax1563.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax1564.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax1565.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax1567.Baltes w. and Bochmann G., 1987Column diameter: 0.3 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 MS978.Nawrath, Mgode, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 5. min, 5. K/min; Tend: 320. C
Capillary5 % Phenyl methyl siloxane972.Zellner, Bicchi, et al., 200830. m/0.25 mm/0.25 «mu»m, 3. K/min; Tstart: 50. C; Tend: 250. C
CapillarySPB-5975.Pino, Marquez, et al., 200630. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryOV-101956.Egolf and Jurs, 19932. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups981.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups985.Robinson, Adams, et al., 2012Program: not specified
CapillaryZB-5978.de Simon, Estruelas, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min)
CapillaryHP-5976.Zhao, Li, et al., 200830. m/0.25 mm/0.25 «mu»m; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min)
CapillaryHP-5937.Zhao, Li, et al., 200830. m/0.25 mm/0.25 «mu»m; Program: not specified
CapillarySE-30956.Vinogradov, 2004Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.950.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1515.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 1. min, 5. K/min; Tend: 240. C
CapillaryCP Wax 52 CB1557.Chen, Chyau, et al., 200760. m/0.25 mm/0.25 «mu»m, Helium, 3. K/min; Tstart: 40. C; Tend: 220. C
CapillaryDB-Wax1578.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryCarbowax 20M1561.Egolf and Jurs, 19932. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-101558.de Simon, Estruelas, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min)
CapillaryCarbowax 20M1561.Vinogradov, 2004Program: not specified
CapillaryDB-Wax1570.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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.

Balepin, Lebedev, et al., 1980
Balepin, A.A.; Lebedev, V.P.; Kuznetsova, A.A.; Venter, K.K.; Trushule, M.A.; Lolya, D.O.; Lebedev, Yu.A., Thermochemical properties of «alpha»-nitro derivatives of furan, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1980, 601-604. [all data]

Balepin, Lebedev, et al., 1978
Balepin, A.A.; Lebedev, V.P.; Kuznetsova, A.A.; Venters, K.; Trusule, M.; Ignatovich, L.M.; Lebedev, Yu.A., Aromatic stabilizatio of furan derivatives, Vses. Nauchn. Konf. Khim. Tekhnol. Furanovykh Soedin., [Tezisy Dokl.], 1978, 3, 57-58. [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]

Mathews and Fehlandt, 1931
Mathews, J.H.; Fehlandt, P.R., The heats of vaporization of some organic compounds, J. Am. Chem. Soc., 1931, 53, 3212-32. [all data]

Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S., A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization, J. Chem. Soc. B, 1971, 1585. [all data]

Fringuelli, Marino, et al., 1976
Fringuelli, F.; Marino, G.; Taticchi, A.; Distefano, G.; Colonna, F.P.; Pignataro, S., Photoelectron spectra of the «alpha»-substituted derivatives of furan, thiophen, selenophen, and tellurophen. A comparative study of the molecular orbital energies, J. Chem. Soc. Perkin Trans. 2, 1976, 276. [all data]

MacLeod and Pieris, 1983
MacLeod, A.J.; Pieris, N.M., Volatile components of papaya (Carica papaya L.) with particular reference to glucosinolate products, J. Agric. Food Chem., 1983, 31, 5, 1005-1008, https://doi.org/10.1021/jf00119a021 . [all data]

Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A., Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.), Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Varming, Andersen, et al., 2004
Varming, C.; Andersen, M.L.; Poll, L., Influence of thermal treatment on black currant (Ribes nigrum L.) juice aroma, J. Agric. Food Chem., 2004, 52, 25, 7628-7636, https://doi.org/10.1021/jf049435m . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Chen, Kuo, et al., 1986
Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 1986, 34, 1, 140-144, https://doi.org/10.1021/jf00067a038 . [all data]

Baltes w. and Bochmann G., 1987
Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 1987, 184, 179-186. [all data]

Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S., The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria, Beilstein J. Org. Chem., 2012, 8, 290-297, https://doi.org/10.3762/bjoc.8.31 . [all data]

Zellner, Bicchi, et al., 2008
Zellner, B.d'A.; Bicchi, C.; Dugo, P.; Rubiolo, P.; Dugo, G.; Mondello, L., Linear retention indices in gas chromatographic analysis: a review, Flavour Fragrance J., 2008, 23, 5, 297-314, https://doi.org/10.1002/ffj.1887 . [all data]

Pino, Marquez, et al., 2006
Pino, J.A.; Marquez, E.; Marbot, R., Volatile constituents from tea of roselle (Hibiscus sabdariffa L.), Rev. CENIC Ciencias Quimicas, 2006, 37, 3, 127-129. [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]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

de Simon, Estruelas, et al., 2009
de Simon, B.F.; Estruelas, E.; Munoz, A.M.; Cadahia, E.; Sanz, M., Volatile compounds in acacia, chestnut, cherry, ash, and oak woods, with a view to their use in cooperage, J. Agric. Food Chem., 2009, 57, 8, 3217-3227, https://doi.org/10.1021/jf803463h . [all data]

Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Souza, Re-Poppi, et al., 2012
Souza, J.B.G.; Re-Poppi, N.; Raposo, J.L.(Jr)., Characterization of pyroligneous acid used in agriculture by gas chromatography - mass spectrometry (in press), J. Braz. Chem. Soc., 2012, 00, 00, 1-8. [all data]

Chen, Chyau, et al., 2007
Chen, C.-C.; Chyau, C.-C.; Hseu, TY.-H., Production of a COX-2 inhibitor, 2,4,5-trimethoxybenzaldehyde, with submerged cultured Antrodia camphorata, Lett. Appl. Microbiol., 2007, 44, 4, 387-392, https://doi.org/10.1111/j.1472-765X.2006.02087.x . [all data]

Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046 . [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

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