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Isopropyl acetate

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change 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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-117.0 ± 0.88kcal/molN/AButwill and Rockenfeller, 1970Value computed using «DELTA»fHliquid° value of -526.9±3.7 kj/mol from Butwill and Rockenfeller, 1970 and «DELTA»vapH° value of 37.2±0.2 kj/mol from missing citation.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
36.881 ± 0.055361.35von Geiseler G., 1973GT
38.000 ± 0.057376.91
39.099 ± 0.060392.36
40.380 ± 0.060411.00

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-125.94 ± 0.89kcal/molCcbButwill and Rockenfeller, 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-685.91 ± 0.98kcal/molCcbButwill and Rockenfeller, 1970Corresponding «DELTA»fliquid = -125.92 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-688.2kcal/molCcbSchjanberg, 1935Corresponding «DELTA»fliquid = -123.6 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
46.99298.15Fuchs, 1979DH

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

Quantity Value Units Method Reference Comment
Tboil362. ± 3.KAVGN/AAverage of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus203.85KN/AAnonymous, 1968TRC
Tfus241.85KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tfus346.6KN/ATimmermans, 1922Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tc532.0KN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.6 K; TRC
Tc531.KN/AAmbrose, Ellender, et al., 1981Uncertainty assigned by TRC = 0.05 K; Visual, PRT, IPTS-68, PP.; TRC
Quantity Value Units Method Reference Comment
Pc32.47atmN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.20 atm; TRC
Quantity Value Units Method Reference Comment
Deltavap8.84kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 313. - 353. K.; AC
Deltavap8.89 ± 0.05kcal/molCWadsö, Murto, et al., 1966AC
Deltavap8.89 ± 0.05kcal/molCWadso, 1966ALS
Deltavap7.8kcal/molESchjanberg, 1935ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.27250.AStephenson and Malanowski, 1987Based on data from 235. - 362. K. See also Stull, 1947.; AC
8.51323.CGeiseler, Quitzsch, et al., 1973AC
8.68288.AHaggerty and Weiler, 1929Based on data from 273. - 363. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
234.9 - 362.4.546011490.877-34.098Stull, 1947Coefficents calculated by NIST from author's data.

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, Gas phase thermochemistry data, 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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
ALS - 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

C3H9Si+ + Isopropyl acetate = (C3H9Si+ bullet Isopropyl acetate)

By formula: C3H9Si+ + C5H10O2 = (C3H9Si+ bullet C5H10O2)

Quantity Value Units Method Reference Comment
Deltar50.3kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar31.6cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
35.6468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C3H9Sn+ + Isopropyl acetate = (C3H9Sn+ bullet Isopropyl acetate)

By formula: C3H9Sn+ + C5H10O2 = (C3H9Sn+ bullet C5H10O2)

Quantity Value Units Method Reference Comment
Deltar41.8kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar33.5cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
24.2525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C5H9O2- + Hydrogen cation = Isopropyl acetate

By formula: C5H9O2- + H+ = C5H10O2

Quantity Value Units Method Reference Comment
Deltar371.9 ± 4.1kcal/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Deltar365.2 ± 4.0kcal/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B

CH6N+ + Isopropyl acetate = (CH6N+ bullet Isopropyl acetate)

By formula: CH6N+ + C5H10O2 = (CH6N+ bullet C5H10O2)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar30.0kcal/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar35.2cal/mol*KPHPMSMeot-Ner, 1984gas phase; M

Isopropyl acetate + Water = Acetic acid + Isopropyl Alcohol

By formula: C5H10O2 + H2O = C2H4O2 + C3H8O

Quantity Value Units Method Reference Comment
Deltar0.54 ± 0.05kcal/molCmWadso, 1958liquid phase; Heat of Hydrolysis; ALS

Ketene + Isopropyl Alcohol = Isopropyl acetate

By formula: C2H2O + C3H8O = C5H10O2

Quantity Value Units Method Reference Comment
Deltar-35.91kcal/molCmRice and Greenberg, 1934liquid phase; ALS

IR Spectrum

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

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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 341316

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, Gas phase thermochemistry data, 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.

Butwill and Rockenfeller, 1970
Butwill, M.E.; Rockenfeller, J.D., Heats of combustion and formation of ethyl acetate and isopropyl acetate, Thermochim. Acta, 1970, 1, 289-295. [all data]

von Geiseler G., 1973
von Geiseler G., The heat capacity and the heat of vaporization of isomeric butylmethylketones and propylacetates, Z. Phys. Chem. (Leipzig), 1973, 252, 170-176. [all data]

Schjanberg, 1935
Schjanberg, E., Die Verbrennungswarmen und die Refraktionsdaten einiger chlorsubstituierter Fettsauren und Ester., Z. Phys. Chem. Abt. A, 1935, 172, 197-233. [all data]

Fuchs, 1979
Fuchs, R., Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K, J. Chem. Thermodyn., 1979, 11, 959-961. [all data]

Anonymous, 1968
Anonymous, X., Chemicals and Plastics Physical Properties, 1968, Union Carbide Corp., product bulletin, 1968. [all data]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Timmermans, 1922
Timmermans, J., Investigation of the Freezing Point of Organic Substances VII, Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]

Quadri and Kudchadker, 1991
Quadri, S.K.; Kudchadker, A.P., Measurement of the critical temperatures and critical pressures of some thermally stable or mildly unstable esters, ketones, and ethers, J. Chem. Thermodyn., 1991, 23, 129-34. [all data]

Ambrose, Ellender, et al., 1981
Ambrose, D.; Ellender, J.H.; Gundry, H.A.; Lee, D.A.; Townsend, R., Thermodynamic properties of organic oxygen compounds. LI. The vapour pressures of some esters and fatty acids, J. Chem. Thermodyn., 1981, 13, 795. [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]

Wadsö, Murto, et al., 1966
Wadsö, Ingemar; Murto, Maija-Leena; Bergson, Göran; Ehrenberg, L.; Brunvoll, J.; Bunnenberg, E.; Djerassi, Carl; Records, Ruth, Heats of Vaporization for a Number of Organic Compounds at 25 degrees C., Acta Chem. Scand., 1966, 20, 544-552, https://doi.org/10.3891/acta.chem.scand.20-0544 . [all data]

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

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Geiseler, Quitzsch, et al., 1973
Geiseler, G.; Quitzsch, K.; Hofmann, H.-P.; Pfestorf, R.Z., Z. Phys. Chem. (Leipzig), 1973, 252, 170. [all data]

Haggerty and Weiler, 1929
Haggerty, Cecil J.; Weiler, Joseph F., THE VAPOR PRESSURE OF ISOPROPYL ACETATE 1, J. Am. Chem. Soc., 1929, 51, 6, 1623-1626, https://doi.org/10.1021/ja01381a001 . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E., A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase, Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]

Haas, Giblin, et al., 1998
Haas, G.W.; Giblin, D.E.; Gross, M.L., The Mechanism and Thermodynamics of Transesterification of Acetate-Ester Enolates in the Gas Phase, Int. J. Mass Spectrom. Ion Proc., 1998, 172, 1-2, 25, https://doi.org/10.1016/S0168-1176(97)83245-4 . [all data]

Meot-Ner, 1984
Meot-Ner, (Mautner)M., The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects, J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015 . [all data]

Wadso, 1958
Wadso, I., The heats of hydrolysis of some alkyl acetates, Acta Chem. Scand., 1958, 12, 630-633. [all data]

Rice and Greenberg, 1934
Rice, F.O.; Greenberg, J., Ketene. III. Heat of formation and heat of reaction with alcohols, J. Am. Chem. Soc., 1934, 38, 2268-2270. [all data]


Notes

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