Heptadecanoic acid

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δcliquid-2539.29 ± 0.41kcal/molCcbAdriaanse, Dekker, et al., 1965Reanalyzed by Cox and Pilcher, 1970, Original value = -2539.10 ± 0.41 kcal/mol; Hfusion=58.8 kJ/mol; Corresponding Δfliquid = -220.9 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
113.70298.15Schaake, van Miltenburg, et al., 1982T = 80 to 350 K.; DH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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-2626
NIST MS number 231679

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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

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

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Column type Active phase I Reference Comment
CapillaryDB-52080.Rout, Rao, et al., 200725. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 60. min; Tstart: 60. C
CapillaryHP-52086.Javidnia, Miri, et al., 200530. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 260. C
CapillaryDB-12038.Johnson, Urso, et al., 199730. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
CapillaryDB-12039.Johnson, Urso, et al., 199730. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min

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

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Column type Active phase I Reference Comment
CapillaryHP-12038.Sing, Smadja, et al., 199250. m/0.32 mm/1.05 μm, He; Program: 20C(0.5min) => 60C => 4C/min => 250C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax3027.Shiratsuchi, Shimoda, et al., 199460. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-52069.Yousefzadi, Heidari, et al., 2011Nitrogen, 60. C @ 1. min, 4. K/min, 250. C @ 10. min; Column length: 30. m; Column diameter: 0.25 mm
CapillaryDB-52068.Senatore, Landolfi, et al., 200630. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min
CapillaryDB-52070.Senatore, Apostolides Arnold, et al., 200530. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min
CapillaryDB-52071.Pino, Marbot, et al., 200330. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min
CapillarySPB-52080.Pino, Marbot, et al., 200230. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryDB-52065.Palmeira, Conserva, et al., 200130. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 270. C
CapillaryHP-12047.Lopes, Koketsu, et al., 199925. m/0.32 mm/0.17 μm, H2, 40. C @ 5. min, 3. K/min; Tend: 260. C
CapillaryCross-Linked Methylsilicone2044.Bravo and Hotchkiss, 1993He, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 225. C
CapillaryUltra-12059.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
CapillaryDB-12039.Delort and Jaquier, 200960. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min)
CapillaryRTX-5 MS2077.Mebazaa, Mahmoudi, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 2 0C/min -> 100 0C (5 min) 5 0C/min -> 300 0C
CapillaryRTX-5 MS2022.Mebazaa, Mahmoudi, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-5MS2077.Alissandrakis, Kibaris, et al., 200530. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min)

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryTC-WAX FFS2974.Miyazawa, Maehara, et al., 2002He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C
CapillaryDB-Wax2981.Hatsuko, Kazuko, et al., 1992He, 60. C @ 10. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 240. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryInnowax2975.Noorizadeh, Farmany, et al., 201160. m/0.25 mm/0.33 μm; Program: not specified
CapillaryDB-FFAP2968.Mebazaa, Mahmoudi, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 2 0C/min -> 100 0C (5 min) 5 0C/min -> 250 0C
CapillaryDB-Wax2979.Hatsuko, Kazuko, et al., 1992He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-1351.5Johnson, Urso, et al., 199730. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
CapillaryDB-1351.7Johnson, Urso, et al., 199730. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
CapillaryDB-5337.0Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

References

Go To: Top, Condensed phase thermochemistry 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.

Adriaanse, Dekker, et al., 1965
Adriaanse, N.; Dekker, H.; Coops, J., Heats of combustion of normal saturated fatty acids and their methyl esters, Rec. Trav. Chim. Pays/Bas, 1965, 84, 393-407. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Schaake, van Miltenburg, et al., 1982
Schaake, R.C.F.; van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of the normal alkanoic acids. I. Molar heat capacities of seven odd-numbered normal alkanoic acids, J. Chem. Thermodynam., 1982, 14, 763-769. [all data]

Rout, Rao, et al., 2007
Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 2007, 22, 5, 352-357, https://doi.org/10.1002/ffj.1804 . [all data]

Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Mehregan, I.; Sadeghpour, H., Volatile constituents of the essential oil of Nepeta ucrainica L. ssp. kopetdaghensis from Iran, Flavour Fragr. J., 2005, 20, 2, 219-221, https://doi.org/10.1002/ffj.1381 . [all data]

Johnson, Urso, et al., 1997
Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27. [all data]

Sing, Smadja, et al., 1992
Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 1992, 40, 4, 642-646, https://doi.org/10.1021/jf00016a024 . [all data]

Shiratsuchi, Shimoda, et al., 1994
Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 1994, 42, 4, 984-988, https://doi.org/10.1021/jf00040a028 . [all data]

Yousefzadi, Heidari, et al., 2011
Yousefzadi, M.; Heidari, M.; Akbarpour, M.; Mirjalili, M.H.; Zainali, A.; Parsa, M., in vitro cytotoxic activity of the essential oil of Dorema ammoniacum D. Don., Middle-East J. Sci. Res., 2011, 7, 4, 511-514. [all data]

Senatore, Landolfi, et al., 2006
Senatore, F.; Landolfi, S.; Celik, S.; Bruno, M., Volatile components of Centaurea calcitrapa L. and Centaurea sphaerocephala L. ssp. sphaerocephala, two Asteraceae growing wild in Sicily, Flavour Fragr. J., 2006, 21, 2, 282-285, https://doi.org/10.1002/ffj.1585 . [all data]

Senatore, Apostolides Arnold, et al., 2005
Senatore, F.; Apostolides Arnold, N.; Bruno, M., Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon, Nat. Prod. Res., 2005, 19, 8, 749-754, https://doi.org/10.1080/14786410412331302136 . [all data]

Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]

Palmeira, Conserva, et al., 2001
Palmeira, S.F., Jr.; Conserva, L.M.; Andrade, E.H.A.; Guilhon, G.M.S.P., Analysis by GC-MS of the hexane extract of the aerial parts of Aristolochia acutifolia Duchtr., Flavour Fragr. J., 2001, 16, 2, 85-88, https://doi.org/10.1002/1099-1026(200103/04)16:2<85::AID-FFJ948>3.0.CO;2-2 . [all data]

Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C., Chemical composition of Pourouma guianensis Aublet essential oils, Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L . [all data]

Bravo and Hotchkiss, 1993
Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 1993, 47, 10, 1741-1748, https://doi.org/10.1002/app.1993.070471004 . [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]

Delort and Jaquier, 2009
Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922 . [all data]

Mebazaa, Mahmoudi, et al., 2009
Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 2009, 115, 4, 1326-1336, https://doi.org/10.1016/j.foodchem.2009.01.066 . [all data]

Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 2005, 85, 9, 1444-1452, https://doi.org/10.1002/jsfa.2124 . [all data]

Miyazawa, Maehara, et al., 2002
Miyazawa, M.; Maehara, T.; Kurose, K., Composition of the essential oil from the leaves of Eruca sativa, Flavour Fragr. J., 2002, 17, 3, 187-190, https://doi.org/10.1002/ffj.1079 . [all data]

Hatsuko, Kazuko, et al., 1992
Hatsuko, S.; Kazuko, H.; Masayoshi, K.; Yoshiaki, I., Improvement of quality of likorine extract by heat treatment, J. Food Sci. Technol., 1992, 39, 11, 976-983, https://doi.org/10.3136/nskkk1962.39.976 . [all data]

Noorizadeh, Farmany, et al., 2011
Noorizadeh, H.; Farmany, A.; Noorizadeh, M., Quantitative structure-retention relationships analysis of retention index of essential oils, Quim. Nova, 2011, 34, 2, 242-249, https://doi.org/10.1590/S0100-40422011000200014 . [all data]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [all data]


Notes

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