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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 185.4 ± 0.88 | kJ/mol | Ccb | Wagman, Kilpatrick, et al., 1945 | Unpublished work of E. J. Prosen; ALS |
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 33.37 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Recommended values are in good agreement with other statistically calculated values [ Wagman D.D., 1945, Daykin P.N., 1962].; GT |
| 36.69 | 100. | ||
| 42.44 | 150. | ||
| 48.56 | 200. | ||
| 57.65 | 273.15 | ||
| 60.73 | 298.15 | ||
| 60.95 | 300. | ||
| 72.54 | 400. | ||
| 82.61 | 500. | ||
| 91.23 | 600. | ||
| 98.69 | 700. | ||
| 105.22 | 800. | ||
| 110.96 | 900. | ||
| 116.01 | 1000. | ||
| 120.43 | 1100. | ||
| 124.31 | 1200. | ||
| 127.70 | 1300. | ||
| 130.67 | 1400. | ||
| 133.28 | 1500. |
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 57.57 | 272.28 | Kistiakowsky G.B., 1940 | Other experimental values of heat capacity [ Kistiakowsky G.B., 1940, 2] were measured with large uncertainties.; GT |
| 61.00 | 299.59 | ||
| 65.10 | 332.83 | ||
| 69.12 | 369.21 |
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
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 |
|---|---|---|---|---|---|
| IE (evaluated) | 10.36 ± 0.01 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 748. | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 723.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.37 | PE | Kimura, Katsumata, et al., 1981 | LLK |
| 10.37 ± 0.01 | PI | Parr, Jason, et al., 1979 | LLK |
| 10.38 ± 0.01 | TE | Parr, Jason, et al., 1979 | LLK |
| 10.37 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
| 10.364 ± 0.005 | PE | Carlier, Dubois, et al., 1975 | LLK |
| 10.37 | PE | Brogli, Heilbronner, et al., 1973 | LLK |
| 10.36 | EI | Lossing, 1972 | LLK |
| 10.365 ± 0.015 | PI | Person and Nicole, 1970 | RDSH |
| 10.37 | PE | Frost, Herring, et al., 1970 | RDSH |
| 10.349 ± 0.015 | PI | Omura, Kaneko, et al., 1969 | RDSH |
| 10.36 ± 0.02 | PI | Matthews and Warneck, 1969 | RDSH |
| 10.38 ± 0.02 | PI | Parr and Elder, 1968 | RDSH |
| 10.37 ± 0.01 | PE | Baker and Turner, 1968 | RDSH |
| 10.5 ± 0.1 | EI | Gil'burd, Syrvatka, et al., 1967 | RDSH |
| 10.36 | S | Watanabe and Namioka, 1956 | RDSH |
| 10.36 ± 0.01 | PI | Watanabe and Namioka, 1956 | RDSH |
| 10.37 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
| 10.54 | PE | Bieri and Asbrink, 1980 | Vertical value; LLK |
| 10.36 | PE | Andreocci, Bitchev, et al., 1979 | Vertical value; LLK |
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CH3 + | 16.0 | C2H | EI | SenSharma and Franklin, 1973 | LLK |
| CH3 + | 14.6 ± 0.1 | C2H | EI | Gil'burd, Syrvatka, et al., 1967 | RDSH |
| CH3 + | 15.4 ± 0.5 | ? | EI | Coats and Anderson, 1957 | RDSH |
| C2H + | 17.2 ± 0.5 | CH3 | EI | Coats and Anderson, 1957 | RDSH |
| C2H2 + | 15.2 ± 0.1 | CH2 | EI | Gil'burd, Syrvatka, et al., 1967 | RDSH |
| C3 + | 26. ± 1. | ? | EI | Coats and Anderson, 1957 | RDSH |
| C3H + | 17.12 ± 0.06 | H+H2 | PI | Parr, Jason, et al., 1979 | LLK |
| C3H + | 16.6 ± 0.02 | H+H2 | TE | Parr, Jason, et al., 1979 | LLK |
| C3H + | 14.0 ± 0.1 | H2+H | EI | Gil'burd, Syrvatka, et al., 1967 | RDSH |
| C3H + | 17.5 ± 0.5 | H2+H | EI | Harrison and Tait, 1962 | RDSH |
| C3H + | 15.4 ± 0.3 | H2+H | EI | Coats and Anderson, 1957 | RDSH |
| C3H2 + | 13.68 ± 0.04 | H2 | PI | Parr, Jason, et al., 1979 | LLK |
| C3H2 + | 13.0 ± 0.1 | H2 | TE | Parr, Jason, et al., 1979 | LLK |
| C3H2 + | 13.8 ± 0.1 | H2 | EI | Gil'burd, Syrvatka, et al., 1967 | RDSH |
| C3H2 + | 14.0 ± 0.1 | H2 | EI | Coats and Anderson, 1957 | RDSH |
| C3H3 + | 11.2 ± 0.1 | H | TE | Parr, Jason, et al., 1979 | LLK |
| C3H3 + | 11.58 ± 0.04 | H | PI | Parr, Jason, et al., 1979 | LLK |
| C3H3 + | 11.60 | H | EI | Lossing, 1972 | LLK |
| C3H3 + | 11.56 ± 0.03 | H | PI | Matthews and Warneck, 1969 | RDSH |
| C3H3 + | 11.55 ± 0.02 | H | PI | Parr and Elder, 1968 | RDSH |
| C3H3 + | 11.9 ± 0.1 | H | EI | Gil'burd, Syrvatka, et al., 1967 | RDSH |
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1591. ± 8.8 | kJ/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase; B |
| ΔrH° | 1597. ± 9.6 | kJ/mol | D-EA | Robinson, Polak, et al., 1995 | gas phase; B |
| ΔrH° | 1595. ± 8.8 | kJ/mol | G+TS | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B |
| ΔrH° | 1594. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1559. ± 8.4 | kJ/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase; B |
| ΔrG° | 1562. ± 8.4 | kJ/mol | IMRE | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B |
| ΔrG° | 1562. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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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. |
|---|---|
| NIST MS number | 18849 |
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Wagman, Kilpatrick, et al., 1945
Wagman, D.D.; Kilpatrick, J.E.; Pitzer, K.S.; Rossini, F.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes, to 1,500° K, J. Res. NBS, 1945, 35, 467-496. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Wagman D.D., 1945
Wagman D.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes to 1500 K, J. Res. Nat. Bur. Stand., 1945, 35, 467-496. [all data]
Daykin P.N., 1962
Daykin P.N., Potential energy constants, rotational distortion constants, and thermodynamic properties of methylacetylenes, J. Chem. Phys., 1962, 37, 1087-1094. [all data]
Kistiakowsky G.B., 1940
Kistiakowsky G.B., Gaseous heat capacities. II, J. Chem. Phys., 1940, 8, 610-618. [all data]
Kistiakowsky G.B., 1940, 2
Kistiakowsky G.B., The low temperature gaseous heat capacities of certain C3 hydrocarbons, J. Chem. Phys., 1940, 8, 970-977. [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]
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]
Parr, Jason, et al., 1979
Parr, A.C.; Jason, A.J.; Stockbauer, R.; McCulloh, K.E., Photoionization and threshold photoelectron-photoion coincidence study of propyne from onset to 20 eV, Int. J. Mass Spectrom. Ion Phys., 1979, 30, 319. [all data]
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]
Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G., Spectres de photoelectrons des alcynes, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]
Brogli, Heilbronner, et al., 1973
Brogli, F.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E., 230. Die photoelektronen-spektren methyl-substituierter Acetylene, Helv. Chim. Acta, 1973, 56, 2171. [all data]
Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C3H3, C3H5, and C4H7 radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]
Person and Nicole, 1970
Person, J.C.; Nicole, P.P., Isotope effects in the photoionization yields and the absorption cross sections for acetylene, propyne, and propene, J. Chem. Phys., 1970, 53, 1767. [all data]
Frost, Herring, et al., 1970
Frost, D.C.; Herring, F.G.; McDowell, C.A.; Stenhouse, I.A., The ionization potentials of methyl cyanide and methyl acetylene by photoelectron spectroscopy and semi-rigorous LCAO SCF calculations, Chem. Phys. Lett., 1970, 4, 533. [all data]
Omura, Kaneko, et al., 1969
Omura, I.; Kaneko, T.; Yamada, Y.; Tanaka, K., Mass spectrometric studies of photoionization. IV. Acetylene and propyne, J. Phys. Soc. Japan, 1969, 27, 178. [all data]
Matthews and Warneck, 1969
Matthews, C.S.; Warneck, P., Heats of formation of CHO + and C3H3 + by photoionization, J. Chem. Phys. 5, 1969, 1, 854. [all data]
Parr and Elder, 1968
Parr, A.C.; Elder, F.A., Photoionization of 1,3butadiene, 1,2-butadiene, allene, and propyne, J. Chem. Phys., 1968, 49, 2659. [all data]
Baker and Turner, 1968
Baker, C.; Turner, D.W., High resolution molecular photoelectron spectroscopy. III.Acetylenes and azaacetylenes, Proc. Roy. Soc. (London), 1968, A308, 19. [all data]
Gil'burd, Syrvatka, et al., 1967
Gil'burd, M.M.; Syrvatka, B.G.; Shevchuk, V.U.; Bel'ferman, A.L.; Moin, F.B., Mass spectrometric study of fluorine-containing compounds. I. Comparative study of methylacetylene and difluoromethylacetylene, High Energy Chem., 1967, 1, 359, In original 411. [all data]
Watanabe and Namioka, 1956
Watanabe, K.; Namioka, T., Ionization potential of propyne, J. Chem. Phys., 1956, 24, 915. [all data]
Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]
Andreocci, Bitchev, et al., 1979
Andreocci, M.V.; Bitchev, P.; Carusi, P.; Furlani, A., Valence shell photoionization spectra of some substituted hydroxy-acetylenes. A tentative correlation with their cyclotrimerization reactions, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 25. [all data]
SenSharma and Franklin, 1973
SenSharma, D.K.; Franklin, J.L., Heat of formation of free radicals by mass spectrometry, J. Am. Chem. Soc., 1973, 95, 6562. [all data]
Coats and Anderson, 1957
Coats, F.H.; Anderson, R.C., Thermodynamic data from electron-impact measurements on acetylene and substituted acetylenes, J. Am. Chem. Soc., 1957, 79, 1340. [all data]
Harrison and Tait, 1962
Harrison, A.G.; Tait, J.M.S., Concurrent ion-molecule reactions leading to the same product ion, Can. J. Chem., 1962, 40, 1986. [all data]
Gal, Decouzon, et al., 2001
Gal, J.F.; Decouzon, M.; Maria, P.C.; Gonzalez, A.I.; Mo, O.; Yanez, M.; El Chaouch, S.; Guillemin, J.C., Acidity trends in alpha,beta-unsaturated alkanes, silanes, germanes, and stannanes, J. Am. Chem. Soc., 2001, 123, 26, 6353-6359, https://doi.org/10.1021/ja004079j . [all data]
Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C., Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry, J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017 . [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]
| AE | Appearance energy |
| Cp,gas | Constant pressure heat capacity of gas |
| IE (evaluated) | Recommended ionization energy |
| ΔfH°gas | Enthalpy of formation of gas at standard conditions |
| ΔrG° | Free energy of reaction at standard conditions |
| ΔrH° | Enthalpy of reaction at standard conditions |
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