Hexacosanoic acid, methyl ester

Formula: C₂₇H₅₄O₂
Molecular weight: 410.7165
IUPAC Standard InChI: InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
IUPAC Standard InChIKey: VHUJBYYFFWDLNM-UHFFFAOYSA-N
CAS Registry Number: 5802-82-4
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Methyl hexacosanoate; Cerotic acid methyl ester; 26:0, Me ester
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- Mass spectrum (electron ionization)
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Phase change data

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Data compiled by: William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	147.1 ± 4.5	kJ/mol	CGC	Chickos, Zhao, et al., 2004	Based on data from 467. to 558. K.

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Method	Reference
101.3	336.2	DSC	Chickos, Zhao, et al., 2004

Gas Chromatography

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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
Capillary	HP-5MS	2941.6	Zhao C.X., Li, et al., 2006	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 80. C; T_end: 300. C
Capillary	CP Sil 5 CB	2934.	Heinrich, Pfeifhofer, et al., 2002	50. m/0.25 mm/0.15 μm, H2, 40. C @ 3. min, 4. K/min; T_end: 300. C
Capillary	DB-1	2914.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	2913.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	OV-1	2904.	Tan, Holland, et al., 1988	He, 8. K/min, 280. C @ 10. min; Column length: 25. m; Column diameter: 0.32 mm; T_start: 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
Capillary	HP-5MS	2929.2	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	2943.	Vedernikov and Roschin, 2010	30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 280. C @ 10. min; T_start: 150. C
Capillary	DB-1MS	2915.05	Stransky, Zarevucka, et al., 2006	30. m/0.252 mm/0.25 μm, H2, 1. K/min; T_start: 240. C; T_end: 340. C
Capillary	DB-5	2940.	Kowalski, 2005	30. m/0.25 mm/0.25 μm, Helium, 35. C @ 2. min, 4. K/min; T_end: 280. C
Packed	SE-30	2919.	Horning, Casparrini, et al., 1969	Gas Chrom P, 2. K/min; Column length: 3.7 m; T_start: 145. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	2918.	Vedernikov and Roschin, 2010	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-1	2903.	Rowland, Blackman, et al., 1995	25. m/0.25 mm/0.25 μm; Program: 30 0C (4 min) 6 K/min -> 200 0C 15 K/min -> 250 0C (20 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	477.9	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	477.8	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min

References

Go To: Top, Phase change data, Gas Chromatography, Notes

Chickos, Zhao, et al., 2004
Chickos, James S.; Zhao, Hui; Nichols, Gary, The vaporization enthalpies and vapor pressures of fatty acid methyl esters C18, C21 to C23, and C25 to C29 by correlation -- gas chromatography, Thermochimica Acta, 2004, 424, 1-2, 111-121, https://doi.org/10.1016/j.tca.2004.05.020 . [all data]

Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008 . [all data]

Heinrich, Pfeifhofer, et al., 2002
Heinrich, G.; Pfeifhofer, H.W.; Stabentheiner, E.; Sawidis, T., Glandular hairs of Sigesbeckia jorullensis Kunth (Asteraceae): morphology, histochemistry and composition of essential oil, Ann. Bot. Rome, 2002, 89, 4, 459-469, retrieved from http://www.aob.oupjournals.org, https://doi.org/10.1093/aob/mcf062 . [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]

Tan, Holland, et al., 1988
Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 1988, 36, 3, 453-460, https://doi.org/10.1021/jf00081a012 . [all data]

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

Vedernikov and Roschin, 2010
Vedernikov, D.N.; Roschin, V.I., Extractive compounds of Birch Buds (Betula pendula Roth.): I. Composition of fatty acids, hydrocarbons , and esters, Rus. J. Bioorg. Chem., 2010, 36, 7, 894-898, https://doi.org/10.1134/S1068162010070174 . [all data]

Stransky, Zarevucka, et al., 2006
Stransky, K.; Zarevucka, M.; Valterova, I.; Wimmer, Z., Gas chromatographic retention data of wax esters, J. Chromatogr. A, 2006, 1128, 1-2, 208-219, https://doi.org/10.1016/j.chroma.2006.06.035 . [all data]

Kowalski, 2005
Kowalski, R., Analysis of lipophylic fraction from leaves, inflorescences and rhizomes of Siphium perfoliatum L., Acta Soc. Botanicorum Poloniae, 2005, 74, 1, 5-10, https://doi.org/10.5586/asbp.2005.001 . [all data]

Horning, Casparrini, et al., 1969
Horning, M.G.; Casparrini, G.; Horning, E.C., The use of gas phase analytical methods for the analysis of phospholipids, J. Chromatogr. Sci., 1969, 7, 5, 267-275, https://doi.org/10.1093/chromsci/7.5.267 . [all data]

Rowland, Blackman, et al., 1995
Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 1995, 43, 3, 753-763, https://doi.org/10.1021/jf00051a036 . [all data]

Notes

Go To: Top, Phase change data, Gas Chromatography, References

Symbols used in this document:

Δ_fusH Enthalpy of fusion

Δ_vapH° Enthalpy of vaporization at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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Δ_fusH	Enthalpy of fusion
Δ_vapH°	Enthalpy of vaporization at standard conditions