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Propanoic acid, 2,2-dimethyl-, ethyl ester

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-125.62 ± 0.25kcal/molCcbVerevkin, Beckhaus, et al., 1992See 90BEC/VER; ALS
Deltafgas-128.1kcal/molN/AHancock, Watson, et al., 1954Value computed using «DELTA»fHliquid° value of -577.2±8.4 kj/mol from Hancock, Watson, et al., 1954 and «DELTA»vapH° value of 41.2 kj/mol from Verevkin, Beckhaus, et al., 1992.; DRB

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-135.48 ± 0.25kcal/molCcbVerevkin, Beckhaus, et al., 1992See 90BEC/VER; ALS
Deltafliquid-138.0 ± 2.0kcal/molCcbHancock, Watson, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -138. kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1001.08 ± 0.24kcal/molCcbVerevkin, Beckhaus, et al., 1992See 90BEC/VER; Corresponding «DELTA»fliquid = -135.48 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-998.6 ± 2.0kcal/molCcbHancock, Watson, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -999. kcal/mol; Corresponding «DELTA»fliquid = -137.96 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
66.40298.15Verevkin, Beckhaus, et al., 1992DH
60.06298.15Nilsson and Wadso, 1986DH

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil391.2KN/AWeast and Grasselli, 1989BS
Tboil391.55KN/AHancock, Watson, et al., 1954, 2Uncertainty assigned by TRC = 0.4 K; TRC
Tboil391.5KN/AHoward, Mears, et al., 1947Uncertainty assigned by TRC = 0.1 K; TRC
Tboil389.65KN/AWhitmore, 1938Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tfus183.6KN/AHoward, Mears, et al., 1947Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Deltavap9.85kcal/molN/AVerevkin, Beckhaus, et al., 1992DRB
Deltavap9.86 ± 0.03kcal/molCWadso, 1966ALS
Deltavap992.kcal/molCPawlenko, 1963ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.51 ± 0.02320.EBSteele, Chirico, et al., 2002Based on data from 308. - 429. K.; AC
8.82 ± 0.05360.EBSteele, Chirico, et al., 2002Based on data from 308. - 429. K.; AC
8.1 ± 0.1400.EBSteele, Chirico, et al., 2002Based on data from 308. - 429. K.; AC

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:


IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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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Mass 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-IW- 867
NIST MS number 239509

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.


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
PackedSE-30180.772.Oszczapowicz, Ciszkowski, et al., 1986N2, Chromosorb W AW; Column length: 3. m
PackedSE-30120.771.Haken, Chretien, et al., 1981Chromosorb W AW DMCS; Column length: 3.7 m
PackedSE-30100.777.Chastrette, Heintz, et al., 1974N2, Chromosorb W AW (60-80 mesh); Column length: 3. m

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M100.950.Chastrette, Heintz, et al., 1974Chromosorb WAW (60-80 mesh); Column length: 3. m

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

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Column type Active phase I Reference Comment
CapillarySE-30776.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M947.Vinogradov, 2004Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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.

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

Hancock, Watson, et al., 1954
Hancock, C.K.; Watson, G.M.; Gilby, R.F., Heats of combustion of five-carbon fatty acids and their methyl and ethyl esters, J. Phys. Chem., 1954, 58, 127-129. [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]

Nilsson and Wadso, 1986
Nilsson, S.-O.; Wadso, I., Thermodynamic properties of some mono-, di-, and tri esters. Enthalpies of solution in water at 288.15 to 318.15 K and enthalpies of vaporization and heat capacities at 298.15 K, J. Chem. Thermodyn., 1986, 18, 673-681. [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]

Hancock, Watson, et al., 1954, 2
Hancock, C.K.; Watson, G.M.; Gilby, R.F., Heats of Combustion of Five-Carbon Fatty Acids and Their Methyl and Ethyl Esters, J. Phys. Chem., 1954, 58, 127. [all data]

Howard, Mears, et al., 1947
Howard, F.L.; Mears, T.W.; Fookson, A.; Pomerantz, P.; Brooks, D.B., Preparation and physical properties of several aliphatic hydrocarbons and intermediates, J. Res. Natl. Bur. Stand. (U. S.), 1947, 38, 365. [all data]

Whitmore, 1938
Whitmore, F.C., The Reducing Action of Grignard Reagents on Acyl Chlorides, Recl. Trav. Chim. Pays-Bas, 1938, 57, 562. [all data]

Wadso, 1966
Wadso, I., Acta Chem. Scand., 1966, 20, 544. [all data]

Pawlenko, 1963
Pawlenko, S., Kennzahlen und IR-Spektren Einiger Pivalinsaureester, Liebigs Ann. Chem., 1963, 663, 8-11. [all data]

Steele, Chirico, et al., 2002
Steele, W.V.; Chirico, R.D.; Cowell, A.B.; Knipmeyer, S.E.; Nguyen, A., Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for trans -Methyl Cinnamate, «alpha»-Methyl Cinnamaldehyde, Methyl Methacrylate, 1-Nonyne, Trimethylacetic Acid, Trimethylacetic Anhydride, and Ethyl Trimethyl Acetate, J. Chem. Eng. Data, 2002, 47, 4, 700-714, https://doi.org/10.1021/je010086r . [all data]

Oszczapowicz, Ciszkowski, et al., 1986
Oszczapowicz, J.; Ciszkowski, K.; Osek, J., Amidines. XXVI. Retention indices of N1,N1-dimethylpropionamidines, isobutyramidines, pivalamidines and phenylacetamidines on a non-polar column, J. Chromatogr., 1986, 362, 383-389, https://doi.org/10.1016/S0021-9673(01)86990-9 . [all data]

Haken, Chretien, et al., 1981
Haken, J.K.; Chretien, J.R.; Lion, C., Gas-liquid chromatographic retention behaviour of hindered aliphatic esters, J. Chromatogr., 1981, 217, 125-137, https://doi.org/10.1016/S0021-9673(00)88067-X . [all data]

Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention, Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]

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


Notes

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