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Propylene oxide

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Gas 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-94.68 ± 0.63kJ/molCcbSinke and Hildenbrand, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = -92.8 ± 1.1 kJ/mol; ALS
Deltafgas-117.1kJ/molN/AMoureu and Dode, 1937Value computed using «DELTA»fHliquid° value of -145.0 kj/mol from Moureu and Dode, 1937 and «DELTA»vapH° value of 27.9 kj/mol from Sinke and Hildenbrand, 1962.; DRB
Quantity Value Units Method Reference Comment
gas287.40 ± 0.84J/mol*KN/AOetting F.L., 1964Other values of third-law entropy at 298.15 K are (in J/mol*K): 285.3(8.4) [ Beaumont R.H., 1966] and 288.4(0.8) [ Chao J., 1986].; GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
39.74100.Chao J., 1986Selected thermodynamic functions are in close agreement with those calculated by [ Oetting F.L., 1964]. Entropy values calculated by [ Green, 1961] are lower than those given here by 6 J/mol*K.; GT
46.65150.
54.27200.
67.57273.15
72.55 ± 0.12298.15
72.92300.
92.99400.
110.99500.
126.16600.
138.89700.
149.68800.
158.91900.
166.851000.
173.701100.
179.621200.
184.741300.
189.191400.
193.061500.
200.701750.
206.302000.
210.402250.
213.502500.
215.902750.
217.803000.

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-122.6 ± 0.63kJ/molCcbSinke and Hildenbrand, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = -120.7 ± 1.1 kJ/mol; ALS
Deltafliquid-145.kJ/molCcbMoureu and Dode, 1937ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1917.4 ± 1.1kJ/molCcbSinke and Hildenbrand, 1962Corresponding «DELTA»fliquid = -120.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1893.kJ/molCcbMoureu and Dode, 1937Corresponding «DELTA»fliquid = -145. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1885.kJ/molCcbZubow and Swietoslawski, 1925Corresponding «DELTA»fliquid = -153. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid196.27J/mol*KN/AOetting F.L., 1964DH
liquid194.6J/mol*KN/ABeaumont, Clegg, et al., 1966Extrapolation below 90 K, 485 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
122.19300.Tan, Zhou, et al., 1982T = 170 to 325 K.; DH
125.1298.15Beaumont, Clegg, et al., 1966T = 90 to 300 K.; DH

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, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil307.9 ± 0.5KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus161.25KN/AAnonymous, 1968TRC
Tfus161.02KN/AMcDonald, Shrader, et al., 1959Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Ttriple161.22KN/AWilhoit, Chao, et al., 1985Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple161.25KN/ABeaumont, Clegg, et al., 1966, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple161.22KN/AOetting, 1964Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc488.2KN/ARutenberg and Shakhova, 1973Uncertainty assigned by TRC = 5. K; Visual, Vp; TRC
Tc482.3KN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Pc54.40barN/ARutenberg and Shakhova, 1973Uncertainty assigned by TRC = 1.0132 bar; TRC
Pc49.2284barN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 0.3447 bar; TRC
Quantity Value Units Method Reference Comment
Vc0.195l/molN/ARutenberg and Shakhova, 1973Uncertainty assigned by TRC = 0.002 l/mol; TRC
Vc0.186l/molN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 0.005 l/mol; TRC
Quantity Value Units Method Reference Comment
rhoc5.15mol/lN/ARutenberg and Shakhova, 1973Uncertainty assigned by TRC = 0.1 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap28.31kJ/molN/AMajer and Svoboda, 1985 
Deltavap27.9kJ/molCSinke and Hildenbrand, 1962ALS
Deltavap27.9kJ/molN/ASinke and Hildenbrand, 1962DRB
Deltavap27.9kJ/molCSinke and Hildenbrand, 1962, 2AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
27.35307.7N/AMajer and Svoboda, 1985 
31.6240.AStephenson and Malanowski, 1987Based on data from 225. - 308. K. See also Dykyj, 1970.; AC
28.5307.N/ABott and Sadler, 1966Based on data from 292. - 345. K.; AC
30.1264.N/AMcDonald, Shrader, et al., 1959, 2Based on data from 249. - 308. K.; AC
28.2303.N/AMoor, Kanep, et al., 1937Based on data from 285. - 322. K.; AC
32.9273.N/AKireev and Popov, 1935Based on data from 243. - 306. 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
292. - 345.03.55046802.487-81.348Bott and Sadler, 1966, 2Coefficents calculated by NIST from author's data.
199.70 - 307.384.094871065.27-46.867McDonald, Shrader, et al., 1959, 2 

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
6.5329161.22Oetting F.L., 1964DH
6.57161.3Domalski and Hearing, 1996AC
6.569161.25Beaumont, Clegg, et al., 1966DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
40.52161.22Oetting F.L., 1964DH
40.74161.25Beaumont, Clegg, et al., 1966DH

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 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

Propylene oxide = Propanal

By formula: C3H6O = C3H6O

Quantity Value Units Method Reference Comment
Deltar-98.7kJ/molEqkPolkovnikova and Lapiclus, 1974gas phase; At 300 K

Propylene oxide = Acetone

By formula: C3H6O = C3H6O

Quantity Value Units Method Reference Comment
Deltar-124.kJ/molEqkPolkovnikova and Lapiclus, 1974gas phase; At 300 K

Henry's Law 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: 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
5.23500.XN/A

Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C3H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.22 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)803.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity772.7kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.1PEAue and Bowers, 1979LLK
10.22 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
10.44PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.26PEMcAlduff and Houk, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+11.8 ± 0.2?EIGallegos and Kiser, 1961RDSH
CH2+18.8 ± 0.5?EIGallegos and Kiser, 1961RDSH
CH2O+11.6 ± 0.3C2H4EIGallegos and Kiser, 1961RDSH
CH3+13.9 ± 0.2?EIGallegos and Kiser, 1961RDSH
CH3O+13.4 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H2+13.9 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H2O+12.7 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H3+14.3 ± 0.1?EIGallegos and Kiser, 1961RDSH
C2H3O+10.72 ± 0.05CH3EIBurgers and Holmes, 1982LBLHLM
C2H3O+10.9 ± 0.2CH3EIGallegos and Kiser, 1961RDSH
C2H4+11.6 ± 0.2?EIGallegos and Kiser, 1961RDSH
C3H5O+11.5 ± 0.3HEIGallegos and Kiser, 1961RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty


Mass spectrum (electron ionization)

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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

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-NW-785
NIST MS number 229547

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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

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone60.447.Cao and Zhang, 2006Column length: 50. m; Column diameter: 0.25 mm
CapillaryMethyl Silicone70.447.Cao and Zhang, 2006Column length: 50. m; Column diameter: 0.25 mm
CapillaryMethyl Silicone80.448.Cao and Zhang, 2006Column length: 50. m; Column diameter: 0.25 mm
PackedApieson L120.460.Kurdina, Markovich, et al., 1969not specified, not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone477.Farkas, Héberger, et al., 2004Program: not specified

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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Sinke and Hildenbrand, 1962
Sinke, G.C.; Hildenbrand, D.L., Heat of formation of propylene oxide, J. Chem. Eng. Data, 1962, 7, 74. [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]

Moureu and Dode, 1937
Moureu, H.; Dode, M., Chaleurs de formation de l'oxyde d'ethylene, de l'ethanediol et de quelques homologues, Bull. Soc. Chim. France, 1937, 4, 637-647. [all data]

Oetting F.L., 1964
Oetting F.L., Low-temperature heat capacity and related thermodynamic functions of propylene oxide, J. Chem. Phys., 1964, 41, 149-153. [all data]

Beaumont R.H., 1966
Beaumont R.H., Heat capacities of propylene oxide and some polymers of ethylene and propylene oxides, Polymer, 1966, 7, 401-416. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Green, 1961
Green, J.H.S., The thermodynamic properties of propylene oxide, Chem. Ind. (London), 1961, 369. [all data]

Zubow and Swietoslawski, 1925
Zubow, P.W.; Swietoslawski, W., No. 21. - Sur la chaleur de combustion de trois oxydes(«alpha»), Bull. Soc. Chim. Fr., 1925, 37, 271-274. [all data]

Beaumont, Clegg, et al., 1966
Beaumont, R.H.; Clegg, B.; Gee, G.; Herbert, J.B.M.; Marks, D.J.; Roberts, R.C.; Sims, D., Heat capacities of propylene oxide and of some polymers of ethylene and propylene oxides, Polymer, 1966, 7, 401-416. [all data]

Tan, Zhou, et al., 1982
Tan, Z.; Zhou, L.; Chen, S.; Yin, A.; Sun, Y.; Ye, J., An adiabatic calorimeter for heat capacity measurements of pure silver and propylene oxide from 80 to 400K, Diwen Wuli, 1982, 4(4), 322-325. [all data]

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

McDonald, Shrader, et al., 1959
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of 30 Organics, J. Chem. Eng. Data, 1959, 4, 311. [all data]

Wilhoit, Chao, et al., 1985
Wilhoit, R.C.; Chao, J.; Hall, K.R., Thermodynamic Properties of Key Organic Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases, J. Phys. Chem. Ref. Data, 1985, 14, 1. [all data]

Beaumont, Clegg, et al., 1966, 2
Beaumont, R.H.; Clegg, B.; Gee, G.; Herbert, J.B.M.; Marks, D.J.; Roberts, R.C.; Sims, D., Heat Capacities of Propylene Oxide and of Some Polymers of Ethylene and Propylene Oxides, Polymer, 1966, 7, 401. [all data]

Oetting, 1964
Oetting, F.L., Low temperature heat capacity and related thermodynamic functions of propylene oxide, J. Chem. Phys., 1964, 41, 149-53. [all data]

Rutenberg and Shakhova, 1973
Rutenberg, O.L.; Shakhova, S.F., The p-v-t relation on the boundary curve for epoxypropane, Russ. J. Phys. Chem. (Engl. Transl.), 1973, 47, 124-5. [all data]

Kobe, Ravicz, et al., 1956
Kobe, K.A.; Ravicz, A.E.; Vohra, S.P., Critical Properties and Vapor Pressures of Some Ethers and Heterocyclic Compounds, J. Chem. Eng. Data, 1956, 1, 50. [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]

Sinke and Hildenbrand, 1962, 2
Sinke, G.C.; Hildenbrand, D.L., Heat of Formation of Propylene Oxide., J. Chem. Eng. Data, 1962, 7, 1, 74-74, https://doi.org/10.1021/je60012a022 . [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]

Dykyj, 1970
Dykyj, J., Petrochemica, 1970, 10, 2, 51. [all data]

Bott and Sadler, 1966
Bott, T.R.; Sadler, H.N., Vapor Pressure of Propylene Oxide., J. Chem. Eng. Data, 1966, 11, 1, 25-25, https://doi.org/10.1021/je60028a005 . [all data]

McDonald, Shrader, et al., 1959, 2
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of Thirty Pure Organic Compounds., J. Chem. Eng. Data, 1959, 4, 4, 311-313, https://doi.org/10.1021/je60004a009 . [all data]

Moor, Kanep, et al., 1937
Moor, V.G.; Kanep, E.K.; Dobkin, I.E., Trans. Exptl. Research Lab. Khemgas, Materials on Cracking and Chemical Treatment of Cracking Products U.S.S.R., 1937, 3, 320. [all data]

Kireev and Popov, 1935
Kireev, V.A.; Popov, A.A., Russ. J. Gen. Chem., 1935, 5, 1399. [all data]

Bott and Sadler, 1966, 2
Bott, T.R.; Sadler, H.N., Vapor Pressure of Propylene Oxide, J. Chem. Eng. Data, 1966, 11, 1, 25-30, https://doi.org/10.1021/je60028a005 . [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]

Polkovnikova and Lapiclus, 1974
Polkovnikova, A.G.; Lapiclus, V.L., Calculation of the equilibrium and heat of isomerization of propylene oxide on a lithium phosphate catalyst, Neftekhimiya, 1974, 14, 113-115. [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]

Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T., Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements in Ions Chemistry,, ed. M.T. Bowers, 1979. [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]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

McAlduff and Houk, 1977
McAlduff, E.J.; Houk, K.N., Photoelectron spectra of substituted oxiranes and thiiranes. Substituent effects on ionization potentials involving «sigma» orbitals, Can. J. Chem., 1977, 55, 318. [all data]

Gallegos and Kiser, 1961
Gallegos, E.J.; Kiser, R.W., Electron impact spectroscopy of ethylene oxide and propylene oxide, J. Am. Chem. Soc., 1961, 83, 773. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Cao and Zhang, 2006
Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 2006, 35, 5, 374-377. [all data]

Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [all data]

Farkas, Héberger, et al., 2004
Farkas, O.; Héberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 2004, 72, 2, 173-184, https://doi.org/10.1016/j.chemolab.2004.01.012 . [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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References