n-Propyl acetate

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
153.64375.Connett J.E., 1976Other experimental heat capacity values at 373.80, 385.20, 392.39, 403.07, and 413.01 K are 156.98, 160.33, 162.46, 165.52, and 168.70 J/mol*K, respectively [ von Geiseler G., 1973].
162.33400.
171.19425.
178.95450.

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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
196.07298.15Jimenez, Romani, et al., 1986 
194.1298.von Reis, 1881T = 292 to 382 K.

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
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
Tboil374.7 ± 0.8KAVGN/AAverage of 33 out of 37 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.15KN/ATimmermans and Mattaar, 1921Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Tc548. ± 9.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc33.35barN/AYoung, 1910Uncertainty assigned by TRC = 0.8106 bar; TRC
Pc33.651barN/AYoung and Thomas, 1893Uncertainty assigned by TRC = 0.40 bar; TRC
Pc35.30barN/ANadezhdin, 1887Uncertainty assigned by TRC = 1.0132 bar; TRC
Quantity Value Units Method Reference Comment
ρc2.895mol/lN/AYoung, 1910Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc2.902mol/lN/AYoung and Thomas, 1893Uncertainty assigned by TRC = 0.04 mol/l; TRC
ρc2.84mol/lN/ANadezhdin, 1887Uncertainty assigned by TRC = 0.06 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap38. ± 4.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
33.92374.7N/AMajer and Svoboda, 1985 
37.0348.N/AFárková and Wichterle, 1993Based on data from 333. to 372. K.; AC
34.8389.AStephenson and Malanowski, 1987Based on data from 374. to 542. K.; AC
38.2327.AStephenson and Malanowski, 1987Based on data from 312. to 374. K. See also Polák and Mertl, 1965 and Dykyj, 1972.; AC
38.1327.DTAMeyer, Awe, et al., 1980Based on data from 322. to 383. K.; AC
38.6 ± 0.1313.CSvoboda, Uchytilová, et al., 1980AC
35.3 ± 0.1343.CSvoboda, Uchytilová, et al., 1980AC
36.9 ± 0.1336.CSvoboda, Veselý, et al., 1977AC
36.4 ± 0.1344.CSvoboda, Veselý, et al., 1977AC
35.8 ± 0.1351.CSvoboda, Veselý, et al., 1977AC
34.8 ± 0.1363.CSvoboda, Veselý, et al., 1977AC
36.9335.N/AConnett, Counsell, et al., 1976AC
33.9375.N/AConnett, Counsell, et al., 1976AC
36.7335.CGeiseler, Quitzsch, et al., 1973AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
298. to 375.60.220.314549.4Majer and Svoboda, 1985 

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
312.22 to 374.034.143861283.861-64.378Polák and Mertl, 1965Coefficents 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

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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:
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+ + n-Propyl acetate = (C3H9Si+ • n-Propyl acetate)

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

Quantity Value Units Method Reference Comment
Δr207.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr132.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

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

C3H9Sn+ + n-Propyl acetate = (C3H9Sn+ • n-Propyl acetate)

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

Quantity Value Units Method Reference Comment
Δr168.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr137.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
96.2525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C5H9O2- + Hydrogen cation = n-Propyl acetate

By formula: C5H9O2- + H+ = C5H10O2

Quantity Value Units Method Reference Comment
Δr1554. ± 17.kJ/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Δr1525. ± 17.kJ/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B

Nitric oxide anion + n-Propyl acetate = (Nitric oxide anion • n-Propyl acetate)

By formula: NO- + C5H10O2 = (NO- • C5H10O2)

Quantity Value Units Method Reference Comment
Δr176.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Ketene + 1-Propanol = n-Propyl acetate

By formula: C2H2O + C3H8O = C5H10O2

Quantity Value Units Method Reference Comment
Δr-147.8kJ/molCmRice and Greenberg, 1934gas phase; ALS

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
4.5 XN/A
4.46000.XN/A
4.65500.MN/A
5.0 VN/A
5.0 VN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
Proton affinity (review)836.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity805.6kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.04 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.92PEBenoit and Harrison, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5O2+9.94 ± 0.05CH2=CHCH2EIBenoit, Harrison, et al., 1977LLK
C2H5O2+10.48 ± 0.07?EIBrion and Dunning, 1963RDSH
C3H5O2+11.29 ± 0.04C2H5EIBrion and Dunning, 1963RDSH
C3H7+11.41 ± 0.04?EIBrion and Dunning, 1963RDSH
C3H7O+11.64 ± 0.03CH3COEIBrion and Dunning, 1963RDSH

De-protonation reactions

C5H9O2- + Hydrogen cation = n-Propyl acetate

By formula: C5H9O2- + H+ = C5H10O2

Quantity Value Units Method Reference Comment
Δr1554. ± 17.kJ/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Δr1525. ± 17.kJ/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C3H9Si+ + n-Propyl acetate = (C3H9Si+ • n-Propyl acetate)

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

Quantity Value Units Method Reference Comment
Δr207.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Δr132.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

Free energy of reaction

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

C3H9Sn+ + n-Propyl acetate = (C3H9Sn+ • n-Propyl acetate)

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

Quantity Value Units Method Reference Comment
Δr168.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Δr137.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
96.2525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

Nitric oxide anion + n-Propyl acetate = (Nitric oxide anion • n-Propyl acetate)

By formula: NO- + C5H10O2 = (NO- • C5H10O2)

Quantity Value Units Method Reference Comment
Δr176.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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, Henry's Law data, Gas phase ion energetics data, Ion clustering 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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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-NW-1063
NIST MS number 230707

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, Henry's Law data, Gas phase ion energetics data, Ion clustering 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.

Connett J.E., 1976
Connett J.E., Thermodynamic properties of organic oxygen compounds. XLIV. Vapor heat capacities and enthalpies of vaporization of methyl acetate, ethyl acetate, and propyl acetate, J. Chem. Thermodyn., 1976, 8, 1199-1203. [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]

Jimenez, Romani, et al., 1986
Jimenez, E.; Romani, L.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Molar excess heat capacities and volumes for mixtures of alkanoates with cyclohexane at 25°C, J. Solution Chem., 1986, 15(11), 879-890. [all data]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [all data]

Timmermans and Mattaar, 1921
Timmermans, J.; Mattaar, J.F., Freezing points of orgainic substances VI. New experimental determinations., Bull. Soc. Chim. Belg., 1921, 30, 213. [all data]

Young, 1910
Young, S., The Internal Heat of Vaporization constants of thirty pure substances, Sci. Proc. R. Dublin Soc., 1910, 12, 374. [all data]

Young and Thomas, 1893
Young, S.; Thomas, G.L., The vapour pressures, molecular volumes, and critical constants of ten of the lower esters, J. Chem. Soc., 1893, 63, 1191. [all data]

Nadezhdin, 1887
Nadezhdin, A., Rep. Phys., 1887, 23, 708. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Fárková and Wichterle, 1993
Fárková, J.; Wichterle, I., Vapour pressures of some ethyl and propyl esters of fatty acids, Fluid Phase Equilibria, 1993, 90, 1, 143-148, https://doi.org/10.1016/0378-3812(93)85009-B . [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]

Polák and Mertl, 1965
Polák, J.; Mertl, I., Saturated vapour pressure of methyl acetate, ethyl acetate, n-propyl acetate, methyl propionate, and ethyl propionate, Collect. Czech. Chem. Commun., 1965, 30, 10, 3526-3528, https://doi.org/10.1135/cccc19653526 . [all data]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [all data]

Meyer, Awe, et al., 1980
Meyer, Edwin F.; Awe, Michael J.; Wagner, Robert E., Cohesive energies in polar organic liquids. 4. n-Alkyl acetates, J. Chem. Eng. Data, 1980, 25, 4, 371-374, https://doi.org/10.1021/je60087a030 . [all data]

Svoboda, Uchytilová, et al., 1980
Svoboda, Václav; Uchytilová, Vera; Majer, Vladimír; Pick, Jirí, Heats of vaporization of alkyl esters of formic, acetic and propionic acids, Collect. Czech. Chem. Commun., 1980, 45, 12, 3233-3240, https://doi.org/10.1135/cccc19803233 . [all data]

Svoboda, Veselý, et al., 1977
Svoboda, V.; Veselý, F.; Holub, R.; Pick, J., Heats of vaporization of alkyl acetates and propionates, Collect. Czech. Chem. Commun., 1977, 42, 3, 943-951, https://doi.org/10.1135/cccc19770943 . [all data]

Connett, Counsell, et al., 1976
Connett, J.E.; Counsell, J.F.; Lee, D.A., Thermodynamic properties of organic oxygen compounds XLIV. Vapour heat capacities and enthalpies of vaporization of methyl acetate, ethyl acetate, and propyl acetate, The Journal of Chemical Thermodynamics, 1976, 8, 12, 1199-1203, https://doi.org/10.1016/0021-9614(76)90129-4 . [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]

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]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Benoit, Harrison, et al., 1977
Benoit, F.M.; Harrison, A.G.; Lossing, F.P., Hydrogen migrations in mass spectrometry III-Energetics of formation of [R'CO2H2]+ in the mass spectra of R'CO2R, Org. Mass Spectrom., 1977, 12, 78. [all data]

Brion and Dunning, 1963
Brion, C.E.; Dunning, W.J., Electron impact studies of simple carboxylic esters, J. Chem. Soc. Faraday Trans., 1963, 59, 647. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References