2-Propenenitrile


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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas41.25kcal/molN/ABaroody and Carpenter, 1972Value computed using ΔfHliquid° value of 140.0 kj/mol from Baroody and Carpenter, 1972 and ΔvapH° value of 32.6 kj/mol from Hall and Baldt, 1971.; DRB
Δfgas42.95kcal/molCcrHall and Baldt, 1971ALS

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
Δfliquid33.5kcal/molCcbBaroody and Carpenter, 1972ALS
Δfliquid35.16kcal/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Δcliquid-419.79 ± 0.10kcal/molCcrHall and Baldt, 1971ALS
Δcliquid-420.5 ± 0.7kcal/molCcbDavis and Wiedeman, 1945ALS
Quantity Value Units Method Reference Comment
liquid42.761cal/mol*KN/AFinke, Messerly, et al., 1972DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
23.6298.15Mirzaliev, Shakhuradov, et al., 1987T = 213 to 333 K. Unsmoothed experimental datum given as 1.898 kJ/kg*K at 293 K. Cp(liq) = 2.05105 + 0.00465503T/K + 1.34722x10-5T2/K2 kJ/kg*K (213 to 333 K). Note, second coefficient should be negative.; DH
25.999298.15Finke, Messerly, et al., 1972T = 12 to 350 K.; DH
25.50297.Hall and Baldt, 1971DH
27.0298.Davis and Wiedeman, 1945DH

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
DRB - Donald R. Burgess, Jr.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil351. ± 1.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus189.47KN/AWitschonke, 1954Uncertainty assigned by TRC = 0.2 K; TRC
Tfus189.6KN/AWitschonke, 1954Uncertainty assigned by TRC = 0.1 K; TRC
Tfus191.KN/ATimmermans, 1922Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Ttriple189.63KN/AFinke, Messerly, et al., 1972, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Tc540.KN/AWilson, Wilson, et al., 1996Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc45.99atmN/AWilson, Wilson, et al., 1996Uncertainty assigned by TRC = 0.20 atm; TRC
Quantity Value Units Method Reference Comment
Δvap7.55kcal/molAStephenson and Malanowski, 1987Based on data from 283. to 343. K.; AC
Δvap7.8kcal/molVHall and Baldt, 1971ALS
Δvap7.79kcal/molN/AHall and Baldt, 1971DRB
Δvap7.8kcal/molEDavis and Wiedeman, 1945ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.03272.AStephenson and Malanowski, 1987Based on data from 257. to 352. K.; AC
7.86308.N/AGubkov, Fermor, et al., 1964Based on data from 293. to 343. K.; AC
8.48237.N/ASevrugova, Sokorskii, et al., 1964Based on data from 222. to 351. K.; AC
7.79273. to 353.N/ADavis and Wiedeman, 1945AC

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
293. to 343.2.69036621.275-121.929Gubkov, Fermor, et al., 1964, 2Coefficents calculated by NIST from author's data.
222. to 351.4.060901255.939-41.853Sevrugova, Sokorskii, et al., 1964, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.49189.6Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
1.75162.5Domalski and Hearing, 1996CAL
7.849189.6

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.28401162.5crystaline, IIcrystaline, IFinke, Messerly, et al., 1972DH
1.4890189.63crystaline, IliquidFinke, Messerly, et al., 1972DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.75162.5crystaline, IIcrystaline, IFinke, Messerly, et al., 1972DH
7.851189.63crystaline, IliquidFinke, Messerly, et al., 1972DH

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:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
M - 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. 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

C3H2N- + Hydrogen cation = 2-Propenenitrile

By formula: C3H2N- + H+ = C3H3N

Quantity Value Units Method Reference Comment
Δr371.1 ± 2.2kcal/molG+TSBartmess, 1980gas phase; value altered from reference due to change in acidity scale; B
Δr364.3 ± 4.6kcal/molEIAEHeni and Illenberger, 1986gas phase; From CH2=CHCN. G3MP2B3 calculations indicate a dHacdi ca. 374 kcal/mol; B
Quantity Value Units Method Reference Comment
Δr365.3 ± 2.0kcal/molIMREBartmess, 1980gas phase; value altered from reference due to change in acidity scale; B

2-Propenenitrile + 1,3 Diphenylisobenzofuran = C23H17NO

By formula: C3H3N + C20H14O = C23H17NO

Quantity Value Units Method Reference Comment
Δr-21.kcal/molKinSamuilov, Nurullina, et al., 1983liquid phase; solvent: Dichloroethane; Unpublished results; ALS
Δr-20.9 ± 0.2kcal/molCmKiselev, Ustyugov, et al., 1977liquid phase; solvent: 1,2-Dichloroethane; ALS

(CAS Reg. No. 42117-12-4 • 42949672952-Propenenitrile) + 2-Propenenitrile = CAS Reg. No. 42117-12-4

By formula: (CAS Reg. No. 42117-12-4 • 4294967295C3H3N) + C3H3N = CAS Reg. No. 42117-12-4

Quantity Value Units Method Reference Comment
Δr57.1 ± 2.2kcal/molN/ABartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C3H4N+ + 2-Propenenitrile = (C3H4N+ • 2-Propenenitrile)

By formula: C3H4N+ + C3H3N = (C3H4N+ • C3H3N)

Quantity Value Units Method Reference Comment
Δr30.7kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr29.3cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M

Propanenitrile, 3,3'-thiobis- + 2Ammonia = 22-Propenenitrile + ammonium sulphide

By formula: C6H8N2S + 2H3N = 2C3H3N + ammonium sulphide

Quantity Value Units Method Reference Comment
Δr30.20 ± 0.60kcal/molCmGladstone and Chang, 1966liquid phase; Heat of formation derived by Cox and Pilcher, 1970; ALS

(CAS Reg. No. 180058-39-3 • 42949672952-Propenenitrile) + 2-Propenenitrile = CAS Reg. No. 180058-39-3

By formula: (CAS Reg. No. 180058-39-3 • 4294967295C3H3N) + C3H3N = CAS Reg. No. 180058-39-3

Quantity Value Units Method Reference Comment
Δr22.8 ± 2.4kcal/molN/ABartmess, 1980gas phase; B

22-Propenenitrile + ammonium sulphide = Propanenitrile, 3,3'-thiobis- + 2Ammonia

By formula: 2C3H3N + ammonium sulphide = C6H8N2S + 2H3N

Quantity Value Units Method Reference Comment
Δr-30.20 ± 0.60kcal/molCmGladstone and Chang, 1966liquid phase; ALS

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
7.2 XN/A
11.2800.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:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C3H3N+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.91 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)187.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity180.1kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.006505EFDSuess, Liu, et al., 2003Possibly dipole-stabilized anion; G3MP2B3 indicate valence anion is unbound by ca. 0.15 eV; B
0.006895EFDDesfrancois, Abdoul-Carime, et al., 1994EA: 6.9 meV. Dipole-bound state.; B

Ionization energy determinations

IE (eV) Method Reference Comment
10.91PEOhno, Matumoto, et al., 1984LBLHLM
10.91PEKimura, Katsumata, et al., 1981LLK
10.91PELake and Thompson, 1970RDSH
10.91 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
11.1PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
10.92 ± 0.05PEHouk and Munchausen, 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H2+13.13 ± 0.10HCNEIMomigny, Urbain, et al., 1965RDSH
C3HN+16.4 ± 0.1?EIChelobov, Dubov, et al., 1969RDSH
C3H2N+13.82 ± 0.08HEIMomigny, Urbain, et al., 1965RDSH
C3N+21.6 ± 0.1?EIChelobov, Dubov, et al., 1969RDSH

De-protonation reactions

C3H2N- + Hydrogen cation = 2-Propenenitrile

By formula: C3H2N- + H+ = C3H3N

Quantity Value Units Method Reference Comment
Δr371.1 ± 2.2kcal/molG+TSBartmess, 1980gas phase; value altered from reference due to change in acidity scale; B
Δr364.3 ± 4.6kcal/molEIAEHeni and Illenberger, 1986gas phase; From CH2=CHCN. G3MP2B3 calculations indicate a dHacdi ca. 374 kcal/mol; B
Quantity Value Units Method Reference Comment
Δr365.3 ± 2.0kcal/molIMREBartmess, 1980gas phase; value altered from reference due to change in acidity scale; B

Ion clustering 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: 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

C3H4N+ + 2-Propenenitrile = (C3H4N+ • 2-Propenenitrile)

By formula: C3H4N+ + C3H3N = (C3H4N+ • C3H3N)

Quantity Value Units Method Reference Comment
Δr30.7kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase
Quantity Value Units Method Reference Comment
Δr29.3cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase

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-2179
NIST MS number 228280

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UV/Visible 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Fihtengolts, et al., 1969
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 20145
Instrument SF-4
Boiling point 77.3

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
CapillaryBPX-530.540.Aflalaye, Sternberg, et al., 199512. m/0.15 mm/0.25 μm, H2
CapillaryBPX-530.544.Aflalaye, Sternberg, et al., 199512. m/0.15 mm/0.25 μm, H2
CapillaryCP Sil 5 CB20.496.4Do and Raulin, 199225. m/0.15 mm/2. μm, H2
CapillaryPoraPLOT Q100.476.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q160.482.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
PackedSE-30100.500.Winskowski, 1983Gaschrom Q; Column length: 2. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5521.1Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
PackedSE-30520.Fischer and Kusch, 1990Chromosorb W AW (80-100 mesh), 5. K/min; Column length: 1.5 m; Tstart: 60. C; Tend: 280. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-10132.516.Blazso, Ujszaszi, et al., 1980Column length: 20. m; Column diameter: 0.23 mm
PackedSynachrom150.482.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.488.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB491.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryOV-101495.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryHP-5526.Jung, Wichmann, et al., 199925. m/0.20 mm/0.33 μm, 50. C @ 3. min, 5. K/min; Tend: 180. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone495.Zenkevich, 1999Program: not specified
CapillarySPB-1492.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes495.Zenkevich, 1997Program: not specified
CapillarySPB-1492.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1490.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.993.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1010.Ramsey and Flanagan, 1982Program: 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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, NIST Subscription Links, Notes

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

Baroody and Carpenter, 1972
Baroody, E.E.; Carpenter, G.A., Heats of formation of propellant compounds (U), Rpt. Naval Ordnance Systems Command Task No. 331-003/067-1/UR2402-001 for Naval Ordance Station, Indian Head, MD, 1972, 1-9. [all data]

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Davis and Wiedeman, 1945
Davis, H.S.; Wiedeman, O.F., Physical properties of acrylonitrile, Ind. Chim. Belge, 1945, 37, 482-485. [all data]

Finke, Messerly, et al., 1972
Finke, H.L.; Messerly, J.F.; Todd, S.S., Thermodynamic properties of acrylonitrile, 1-aminopropane, 2-aminopropane, and 2-methyl-2-aminopropane, J. Chem. Thermodynam., 1972, 4, 359-374. [all data]

Mirzaliev, Shakhuradov, et al., 1987
Mirzaliev, A.A.; Shakhuradov, Sh.G.; Guseinov, S.O., Investigation of the isobaric heat capacity of nitriles at different temperatures, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1987, 30(4), 55-58. [all data]

Witschonke, 1954
Witschonke, C.R., Freezing point and purity data for some organic compounds, Anal. Chem., 1954, 26, 562-4. [all data]

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

Finke, Messerly, et al., 1972, 2
Finke, H.L.; Messerly, J.F.; Todd, S.S., Thermodynamic properties of acrylonitrile, 1-aminopropane, 2-aminopropane, and 2-methyl-2-aminopropane, J. Chem. Thermodyn., 1972, 4, 359. [all data]

Wilson, Wilson, et al., 1996
Wilson, L.C.; Wilson, H.L.; Wilding, W.V.; Wilson, G.M., Critical Point Measurements for Fourteen Compounds by a Static Method and a Flow Method, J. Chem. Eng. Data, 1996, 41, 1252-4. [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]

Gubkov, Fermor, et al., 1964
Gubkov, A.N.; Fermor, N.A.; Smirnov, N.I., Zh. Prikl. Khim. (S.-Peterburg), 1964, 37, 2204. [all data]

Sevrugova, Sokorskii, et al., 1964
Sevrugova, N.N.; Sokorskii, V.A.; Zhavoronkov, N.M., Zh. Prikl. Khim. (Leningrad), 1964, 37, 1989. [all data]

Gubkov, Fermor, et al., 1964, 2
Gubkov, A.N.; Fermor, N.A.; Smirnov, N.I., Vapor Pressure of Mono-Poly Systems, Zh. Prikl. Khim. (Leningrad), 1964, 37, 2204-2210. [all data]

Sevrugova, Sokorskii, et al., 1964, 2
Sevrugova, N.N.; Sokorskii, V.A.; Zhavoronkov, N.M., Phase of Equilibrium for Mixtures Acrylonitrile-Acetonitrile, Zh. Prikl. Khim. (Leningrad), 1964, 37, 9, 1989-1993. [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]

Bartmess, 1980
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Heni and Illenberger, 1986
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Notes

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