Diethyl malonate

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-190.1kcal/molSemiStewart, 2004 
Δfgas-220.3 ± 1.0kcal/molCcbVerevkin, Beckhaus, et al., 1992Hc value was corrected by private communication with authors; ALS

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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
CapillarySE-30100.1033.Tudor and Moldovan, 1999 
CapillarySE-30100.1033.3Tudor, 199740. m/0.35 mm/0.35 μm

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

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Column type Active phase I Reference Comment
CapillarySE-301078.Brander, Kepner, et al., 1980Column length: 80. m; Column diameter: 0.29 mm; Program: not specified
CapillarySE-301083.Brander, Kepner, et al., 1980Column length: 80. m; Column diameter: 0.29 mm; Program: not specified

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySupelcowax-101595.Wong and Teng, 1994He, 35. C @ 5. min, 3. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.25 mm

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

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Column type Active phase I Reference Comment
CapillaryDB-11038.Hancock and Peters, 1991He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm
CapillaryDB-51068.8Hancock and Peters, 1991He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm
CapillaryDB-51069.2Hancock and Peters, 1991He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm
CapillaryDB-51069.2Hancock and Peters, 1991He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm
PackedSE-301035.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
CapillaryHP-5MS1066.9Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
CapillaryDB-5MS1069.Boulanger and Crouzet, 200130. m/0.25 mm/0.25 μm, H2; Program: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min)

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

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Column type Active phase I Reference Comment
CapillaryZB-Wax1580.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1572.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, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101120.1034.Lipp, Krasnykh, et al., 2008Helium; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101130.1034.Lipp, Krasnykh, et al., 2008Helium; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101140.1032.Lipp, Krasnykh, et al., 2008Helium; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101150.1029.Lipp, Krasnykh, et al., 2008Helium; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101220.1033.Lipp, Krasnykh, et al., 2008Helium; Column length: 50. m; Column diameter: 0.25 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-51069.Jung, Wichmann, et al., 199925. m/0.20 mm/0.33 μm, 50. C @ 3. min, 5. K/min; Tend: 180. C
CapillaryUltra-11032.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. 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 groups1069.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1072.Robinson, Adams, et al., 2012Program: not specified
CapillarySPB-11043.Bosch-Fuste, Riu-Aumatell, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)
CapillarySE-301043.Vinogradov, 2004Program: not specified
CapillaryHP-51064.Jordán, Goodner, et al., 200230. m/0.25 mm/0.25 μm; Program: not specified
CapillaryMethyl Silicone1040.Zenkevich, 1999Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1035.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
CapillaryVF-Wax MS1574.Duarte, Dias, et al., 201060. m/0.25 mm/0.25 μm, Helium, 60. C @ 5. min, 3. K/min, 220. C @ 25. min
CapillaryDB-Wax1574.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1571.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1572.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1572.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillarySupelcowax-101582.Bosch-Fuste, Riu-Aumatell, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)
CapillaryCarbowax 20M1542.Vinogradov, 2004Program: not specified

References

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes

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

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Verevkin, Beckhaus, et al., 1992
Verevkin, S.P.; Beckhaus, H.-D.; Ruchardt, C., Geminale substituenteneffekte Teil 5α. Standardbildungsenthalpien von alkylsubstituierten Malonsaure- und α-aminocarbonsaureestern, Thermochim. Acta, 1992, 197, 27-39. [all data]

Tudor and Moldovan, 1999
Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 1999, 848, 1-2, 215-227, https://doi.org/10.1016/S0021-9673(99)00412-4 . [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Brander, Kepner, et al., 1980
Brander, C.F.; Kepner, R.E.; Webb, A.D., Identification of Some Volatile Compounds of Wine of Vitis Vinifera Cultivar Pinot Noir, Am. J. Enol. Vitic, 1980, 31, 1, 69-75. [all data]

Wong and Teng, 1994
Wong, K.C.; Teng, Y.E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 1994, 6, 5, 453-458, https://doi.org/10.1080/10412905.1994.9698425 . [all data]

Hancock and Peters, 1991
Hancock, J.R.; Peters, G.R., Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography, J. Chromatogr., 1991, 538, 2, 249-257, https://doi.org/10.1016/S0021-9673(01)88845-2 . [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]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 2001, 74, 2, 209-216, https://doi.org/10.1016/S0308-8146(01)00128-5 . [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]

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]

Lipp, Krasnykh, et al., 2008
Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 2008, 63, 4, 349-352, https://doi.org/10.1134/S1061934808040072 . [all data]

Jung, Wichmann, et al., 1999
Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 1999, 23, 9, 20-22. [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [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]

Bosch-Fuste, Riu-Aumatell, et al., 2007
Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 2007, 105, 1, 428-435, https://doi.org/10.1016/j.foodchem.2006.12.053 . [all data]

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

Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p . [all data]

Zenkevich, 1999
Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 1999, 54, 12, 1272-1279. [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]

Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F., Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu, Food Sci. Technol., 2010, 43, 1564-1572. [all data]

Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x . [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, References