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Hexadecanoic acid, methyl ester

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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
Deltafliquid-1441.8 ± 3.8kJ/molCcbGerasimov, Blokh, et al., 1986Authors Hf298_condensed=-762.4±3.8 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-10107.0 ± 3.8kJ/molCcbGerasimov, Blokh, et al., 1986Authors Hf298_condensed=-762.4±3.8 kJ/mol; Corresponding «DELTA»fliquid = -1441.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
Deltacsolid-10669. ± 0.4kJ/molCcbFreedman, Bagby, et al., 1989Corresponding «DELTA»fsolid = -879.5 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar495.09J/mol*KN/AWirth, Droege, et al., 1956DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
474.47298.15Wirth, Droege, et al., 1956T = 15 to 297 K.; DH

Phase change data

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus304.KN/AChickos, Braton, et al., 1991Uncertainty assigned by TRC = 1. K; TRC
Tfus303.05KN/AGaikwad and Subrahmanyam, 1985Uncertainty assigned by TRC = 0.35 K; TRC
Tfus302.74KN/AWirth, Droege, et al., 1956, 2Uncertainty assigned by TRC = 0.1 K; TRC
Tfus302.KN/AWhitmore, Sutherland, et al., 1942Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Deltavap96.8 ± 0.6kJ/molN/Avan Genderen, van Miltenburg, et al., 2002AC
Deltavap96.4kJ/molGCKrop, Velzen, et al., 1997Based on data from 463. - 523. K.; AC
Deltavap93.2kJ/molCGCChickos, Hosseini, et al., 1995Based on data from 433. - 473. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
436.70.005Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
93.4350.N/Avan Genderen, van Miltenburg, et al., 2002AC
83.3 ± 0.4397.N/Avan Genderen, van Miltenburg, et al., 2002AC
78.2498.GCHusain, Sarma, et al., 1993Based on data from 453. - 543. K.; AC
82.4426.AStephenson and Malanowski, 1987Based on data from 411. - 543. K. See also Rose and Schrodt, 1963.; AC
82.6393.MG,OMScott, Macmillan, et al., 1952Based on data from 378. - 445. K.; AC
71.4437.N/ABonhorst, Althouse, et al., 1948Based on data from 422. - 475. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
421.7 - 475.46.246623709.672-1.062Bonhorst, Althouse, et al., 1948Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
152. ± 2.296.MEDavies and Kybett, 1965Based on data from 291. - 301. K. See also Stephenson and Malanowski, 1987.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
14.971302.2King and Garner, 1936DH
56.0305.2Nikolic, Marinovic-Cincovic, et al., 2003See also Chickos, Zhao, et al., 2004.; AC
68.16307.2Acree, 1993AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Methyl hexadec-9-enoate + Hydrogen = Hexadecanoic acid, methyl ester

By formula: C17H32O2 + H2 = C17H34O2

Quantity Value Units Method Reference Comment
Deltar-135.7 ± 2.5kJ/molChydRogers and Siddiqui, 1975liquid phase; solvent: n-Hexane

9-Hexadecenoic acid, methyl ester, (Z)- + Hydrogen = Hexadecanoic acid, methyl ester

By formula: C17H32O2 + H2 = C17H34O2

Quantity Value Units Method Reference Comment
Deltar-122.6 ± 1.0kJ/molChydRogers and Siddiqui, 1975liquid phase; solvent: n-Hexane

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: Coblentz Society, Inc.

Spectrum

A digitized version of this spectrum is not currently available.

Additional Data

View scan of original (hardcopy) spectrum.

Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Source reference COBLENTZ NO. 7503
Date Not specified, most likely prior to 1970
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Data processing (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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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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
NIST MS number 333716

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.


References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

Gerasimov, Blokh, et al., 1986
Gerasimov, P.A.; Blokh, E.L.; Gubareva, A.I.; Gazhdiev, S.N., Standard heats of formation of intermediates of vitamin A, Termodin. Org. Soedin., 1986, 26-27. [all data]

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]

Wirth, Droege, et al., 1956
Wirth, H.E.; Droege, J.W.; Wood, J.H., Low temperature heat capacity of palmitic acid and methyl palmitate, J. Phys. Chem., 1956, 60, 917-919. [all data]

Chickos, Braton, et al., 1991
Chickos, J.S.; Braton, C.M.; Hesse, D.G.; Liebman, J.F., Estimating entropies and enthalpies of fusion of organic compounds, J. Org. Chem., 1991, 56, 3, 927, https://doi.org/10.1021/jo00003a007 . [all data]

Gaikwad and Subrahmanyam, 1985
Gaikwad, B.R.; Subrahmanyam, V.V., Melting behavior of fatty alcohols and their binary blends., J. Indian Chem. Soc., 1985, 62, 513. [all data]

Wirth, Droege, et al., 1956, 2
Wirth, H.E.; Droege, J.W.; Wood, J.H., Low Temperature Heat Capacity of Palmitic Acid and Methyl Palmitate, J. Phys. Chem., 1956, 60, 917. [all data]

Whitmore, Sutherland, et al., 1942
Whitmore, F.C.; Sutherland, L.H.; Cosby, J.N., Higher Hydrocarbons. I. Seven Alkyl Substituted Docosanes., J. Am. Chem. Soc., 1942, 64, 1360. [all data]

van Genderen, van Miltenburg, et al., 2002
van Genderen, Aad C.G.; van Miltenburg, J. Cees; Blok, Jacobus G.; van Bommel, Mark J.; van Ekeren, Paul J.; van den Berg, Gerrit J.K.; Oonk, Harry A.J., Liquid--vapour equilibria of the methyl esters of alkanoic acids: vapour pressures as a function of temperature and standard thermodynamic function changes, Fluid Phase Equilibria, 2002, 202, 1, 109-120, https://doi.org/10.1016/S0378-3812(02)00097-3 . [all data]

Krop, Velzen, et al., 1997
Krop, Hildo B.; Velzen, Martin J.M.v.; Parsons, John R.; Govers, Harrie A.J., Determination of environmentally relevant physical-chemical properties of some fatty acid esters, J Amer Oil Chem Soc, 1997, 74, 3, 309-315, https://doi.org/10.1007/s11746-997-0142-9 . [all data]

Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G., Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times, Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3 . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Husain, Sarma, et al., 1993
Husain, Sajid; Sarma, P. Nageswara; Swamy, G.Y.S.K.; Devi, K. Sita, Determination of physicochemical properties of some fatty acid methyl esters by gas liquid chromatography, J Am Oil Chem Soc, 1993, 70, 2, 149-155, https://doi.org/10.1007/BF02542618 . [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]

Rose and Schrodt, 1963
Rose, Arthur; Schrodt, Verle N., Correlation and Prediction of Vapor Pressures of Homologs. Use of Structure Parameters and Gas Chromatography Data., J. Chem. Eng. Data, 1963, 8, 1, 9-13, https://doi.org/10.1021/je60016a002 . [all data]

Scott, Macmillan, et al., 1952
Scott, T.A., Jr.; Macmillan, D.; Melvin, E.H., Vapor pressures and distillation of methyl esters of some fatty acids, Ind. Eng. Chem., 1952, 44, 172-175. [all data]

Bonhorst, Althouse, et al., 1948
Bonhorst, Carl W.; Althouse, Paul M.; Triebold, Howard O., Esters of Naturally Occurring Fatty Acids - Physical Properties of Methyl, Propyl, and Isopropyl Esters of C 6 to C 18 Saturated Fatty Acids, Ind. Eng. Chem., 1948, 40, 12, 2379-2384, https://doi.org/10.1021/ie50468a031 . [all data]

Davies and Kybett, 1965
Davies, M.; Kybett, B., Sublimation and vaporization heats of long-chain alcohols, Trans. Faraday Soc., 1965, 61, 1608. [all data]

King and Garner, 1936
King, A.M.; Garner, W.E., The heats of crystallization of methyl and ethyl esters of monobasic fatty acids, 1936, J. [all data]

Nikolic, Marinovic-Cincovic, et al., 2003
Nikolic, R.; Marinovic-Cincovic, M.; Gadzuric, S.; Zsigrai, I.J., New materials for solar thermal storage---solid/liquid transitions in fatty acid esters, Solar Energy Materials and Solar Cells, 2003, 79, 3, 285-292, https://doi.org/10.1016/S0927-0248(02)00412-9 . [all data]

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]

Acree, 1993
Acree, William E., Thermodynamic properties of organic compounds, Thermochimica Acta, 1993, 219, 97-104, https://doi.org/10.1016/0040-6031(93)80486-T . [all data]

Rogers and Siddiqui, 1975
Rogers, D.W.; Siddiqui, N.A., Heats of hydrogenation of large molecules. I. Esters of unsaturated fatty acids, J. Phys. Chem., 1975, 79, 574-577. [all data]


Notes

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