Docosanoic acid, ethyl ester
- Formula: C24H48O2
- Molecular weight: 368.6367
- IUPAC Standard InChIKey: JIZCYLOUIAIZHQ-UHFFFAOYSA-N
- CAS Registry Number: 5908-87-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Ethyl docosanoate; Ethyl behenoate
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Condensed phase thermochemistry data
Go To: Top, Phase change data, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔcH°solid | -3632.0 ± 0.3 | kcal/mol | Ccb | Freedman, Bagby, et al., 1989 | Corresponding ΔfHºsolid = -264.8 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Condensed phase thermochemistry data, 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
514.2 | 0.013 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
30.47 | 335. | A,ME | Stephenson and Malanowski, 1987 | Based on data from 327. to 344. K. See also Berman and West, 1967.; AC |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
46.96 | 315.5 | ME | Stephenson and Malanowski, 1987 | Based on data from 313. to 318. K. See also Omar, 1967.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.579 | 321. | Domalski and Hearing, 1996 | AC |
18.60 | 321. | Omar, 1967 | AC |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.289 | 312.15 | crystaline, II, á | crystaline, I, à transition | King and Garner, 1934 | DH |
4.5786 | 320.95 | crystaline, I, à | liquid, liq transition | King and Garner, 1934 | DH |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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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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 | NIST Mass Spectrometry Data Center |
NIST MS number | 414335 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP Sil 5 CB | 2596. | Heinrich, Pfeifhofer, et al., 2002 | 50. m/0.25 mm/0.15 μm, H2, 40. C @ 3. min, 4. K/min; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 2593.5 | 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-1 | 2576. | Lazarevic, Palic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 3. min, 5. K/min, 250. C @ 15. min |
Capillary | Ultra-1 | 2573. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax FSC | 2883. | Erdemoglu, Sener, et al., 2003 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
References
Go To: Top, Condensed phase thermochemistry data, 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.
Freedman, Bagby, et al., 1989
Freedman, B.; Bagby, M.O.; Khoury, H.,
Correlation of heats of combustion with empirical formulas for fatty alcohols,
J. Am. Oil Chem. Soc., 1989, 66, 595-596. [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]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Berman and West, 1967
Berman, Horace A.; West, Estal Dale,
Density and vapor pressure of nitromethane 26.degree. to 200.degree.,
J. Chem. Eng. Data, 1967, 12, 2, 197-199, https://doi.org/10.1021/je60033a011
. [all data]
Omar, 1967
Omar, M.M.,
Vapour pressures, heats of sublimation, and heats of vaporisation for straight-chain ethyl esters,
J. Chem. Soc., C, 1967, 2038, https://doi.org/10.1039/j39670002038
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
King and Garner, 1934
King, A.M.; Garner, W.E.,
The heats of crystallisation of the ethyl esters of the monobasic aliphatic acids, 1934, J. [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]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Lazarevic, Palic, et al., 2010
Lazarevic, J.S.; Palic, R.V.M.; Radulovic, N.S.; Ristic, N.R.; Stojanovic, G.S.,
Chemical composition and screening of the antimicrobial and antioxidative acrivity of extracts of Stachys species,
J. Serb. Chem. Soc., 2010, 75, 10, 1347-1359, https://doi.org/10.2298/JSC100601117L
. [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]
Erdemoglu, Sener, et al., 2003
Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C.,
The glycosidically bound volatile compounds of Taxus baccata,
Chem. Nat. Compd. (Engl. Transl.), 2003, 39, 2, 195-198, https://doi.org/10.1023/A:1024870031960
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point ΔHtrs Enthalpy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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