Allene

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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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
33.3250.Thermodynamics Research Center, 1997Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].
35.99100.
40.82150.
46.31200.
55.67273.15
59.03298.15
59.28300.
72.09400.
83.00500.
92.07600.
99.73700.
106.3800.
112.0900.
117.01000.
121.41100.
125.21200.
128.51300.
131.41400.
134.01500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
40.63 ± 0.16148.2Kistiakowsky G.B., 1940Please also see Kistiakowsky G.B., 1940, 2.
41.49 ± 0.17157.8
47.53 ± 0.19213.1
48.30 ± 0.19218.4
49.02 ± 0.20223.7
53.31 ± 0.21258.0
55.23 ± 0.22272.16
59.33 ± 0.24300.00
63.81 ± 0.26334.00
67.86 ± 0.27366.45

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

Quantity Value Units Method Reference Comment
Tboil240. ± 2.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus137.1KN/AKistiakowsky, Ruhoff, et al., 1936Uncertainty assigned by TRC = 0.3 K; TRC
Tfus127.KN/ALespieau and Chavanne, 1905Uncertainty assigned by TRC = 10. K; TRC
Quantity Value Units Method Reference Comment
Ttriple136.59KN/APomerantz, Fookson, et al., 1954Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc394.KN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Pc52.5barN/ATsonopoulos and Ambrose, 1996 

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
22.6259.AStephenson and Malanowski, 1987Based on data from 136. to 274. K.; AC
19.9231.AStephenson and Malanowski, 1987Based on data from 193. to 246. K.; AC
21.3223.N/AStull, 1947Based on data from 153. to 238. K.; AC
22.9174.N/ALamb and Roper, 1940Based on data from 138. to 189. K. See also Boublik, Fried, et al., 1984.; AC
20.9220.MMLivingston and Heisig, 1930Based on data from 203. to 236. K.; AC
21.5245.N/AMaass and Wright, 1921Based on data from 200. to 260. K. See also Boublik, Fried, et al., 1984.; 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
152.5 to 238.3.79809755.286-39.159Stull, 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

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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
RCD - Robert C. Dunbar

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

C3H3- + Hydrogen cation = Allene

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Δr1590. ± 8.4kJ/molD-EARobinson, Polak, et al., 1995gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B
Δr1596. ± 13.kJ/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization; B
Δr1592. ± 8.8kJ/molD-EAOakes and Ellison, 1983gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B
Quantity Value Units Method Reference Comment
Δr1560. ± 13.kJ/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization; B
Δr1556. ± 9.2kJ/molH-TSOakes and Ellison, 1983gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B

2Hydrogen + Allene = Propane

By formula: 2H2 + C3H4 = C3H8

Quantity Value Units Method Reference Comment
Δr-295.1 ± 1.0kJ/molChydKistiakowsky, Ruhoff, et al., 1936, 2gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -298.2 ± 0.84 kJ/mol; At 355 °K; ALS

(CAS Reg. No. 86046-90-4 • 4294967295Allene) + Allene = CAS Reg. No. 86046-90-4

By formula: (CAS Reg. No. 86046-90-4 • 4294967295C3H4) + C3H4 = CAS Reg. No. 86046-90-4

Quantity Value Units Method Reference Comment
Δr62. ± 15.kJ/molTherBartmess and Burnham, 1984gas phase; value altered from reference due to change in acidity scale; B

(CAS Reg. No. 83268-51-3 • 4294967295Allene) + Allene = CAS Reg. No. 83268-51-3

By formula: (CAS Reg. No. 83268-51-3 • 4294967295C3H4) + C3H4 = CAS Reg. No. 83268-51-3

Quantity Value Units Method Reference Comment
Δr106. ± 10.kJ/molN/ABartmess and Burnham, 1984gas phase; value altered from reference due to change in acidity scale; B

(CAS Reg. No. 1724-46-5 • 4294967295Allene) + Allene = CAS Reg. No. 1724-46-5

By formula: (CAS Reg. No. 1724-46-5 • 4294967295C3H4) + C3H4 = CAS Reg. No. 1724-46-5

Quantity Value Units Method Reference Comment
Δr210. ± 9.2kJ/molN/ABartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Allene = Propyne

By formula: C3H4 = C3H4

Quantity Value Units Method Reference Comment
Δr-3.8 ± 2.1kJ/molCmCordes and Gunzler, 1959gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -3.4 kJ/mol; ALS

(CAS Reg. No. 86046-88-0 • 4294967295Allene) + Allene = CAS Reg. No. 86046-88-0

By formula: (CAS Reg. No. 86046-88-0 • 4294967295C3H4) + C3H4 = CAS Reg. No. 86046-88-0

Quantity Value Units Method Reference Comment
Δr111. ± 39.kJ/molTherBartmess and Burnham, 1984gas phase; Between H2O, MeOH; B

Rh+ + Allene = (Rh+ • Allene)

By formula: Rh+ + C3H4 = (Rh+ • C3H4)

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
222. (+19.,-0.) CIDChen and Armetrout, 1995gas phase; guided ion beam CID; M

Chromium ion (1+) + Allene = (Chromium ion (1+) • Allene)

By formula: Cr+ + C3H4 = (Cr+ • C3H4)

Quantity Value Units Method Reference Comment
Δr176. ± 8.4kJ/molCIDTFisher and Armentrout, 1992propyne or allene; RCD

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
LL - Sharon G. Lias and Joel F. Liebman
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 C3H4+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.692 ± 0.004eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)775.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity745.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.688 ± 0.002PEYang, Wang, et al., 1990LL
10.06PEKimura, Katsumata, et al., 1981LLK
9.691 ± 0.004PIStockbauer, McCulloh, et al., 1979LLK
9.696 ± 0.002TEParr, Jason, et al., 1978LLK
9.62 ± 0.02PEBieri, Burger, et al., 1977LLK
9.62EILossing, 1972LLK
10.017 ± 0.003SIverson and Russell, 1972LLK
9.53 ± 0.03PIMatthews and Warneck, 1969RDSH
9.83PEDewar and Worley, 1969RDSH
9.69PEBaker and Turner, 1969RDSH
9.62 ± 0.04PIParr and Elder, 1968RDSH
10.PELeng and Nyberg, 1977Vertical value; LLK
10.2 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK
10.02PEThomas and Thompson, 1974Vertical value; LLK
10.07PEBrogli, Crandall, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H+16.9 ± 0.1H2+HTEParr, Jason, et al., 1978LLK
C3H+18.56 ± 0.05H2+HEIFranklin and Mogenis, 1967RDSH
C3H2+13.5 ± 0.2H2TEParr, Jason, et al., 1978LLK
C3H2+14.34 ± 0.08H2EIFranklin and Mogenis, 1967RDSH
C3H3+11.60 ± 0.01HPIStockbauer and Rosenstock, 1978LLK
C3H3+11.48 ± 0.02?TEParr, Jason, et al., 1978LLK
C3H3+11.47HEILossing, 1972LLK
C3H3+11.48HPIMatthews and Warneck, 1969RDSH
C3H3+11.48 ± 0.02HPIParr and Elder, 1968RDSH
C3H22+32.5 ± 0.2?EIFranklin and Mogenis, 1967RDSH

De-protonation reactions

C3H3- + Hydrogen cation = Allene

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Δr1590. ± 8.4kJ/molD-EARobinson, Polak, et al., 1995gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B
Δr1596. ± 13.kJ/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization; B
Δr1592. ± 8.8kJ/molD-EAOakes and Ellison, 1983gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B
Quantity Value Units Method Reference Comment
Δr1560. ± 13.kJ/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization; B
Δr1556. ± 9.2kJ/molH-TSOakes and Ellison, 1983gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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:
RCD - Robert C. Dunbar
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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Chromium ion (1+) + Allene = (Chromium ion (1+) • Allene)

By formula: Cr+ + C3H4 = (Cr+ • C3H4)

Quantity Value Units Method Reference Comment
Δr176. ± 8.4kJ/molCIDTFisher and Armentrout, 1992propyne or allene; RCD

Rh+ + Allene = (Rh+ • Allene)

By formula: Rh+ + C3H4 = (Rh+ • C3H4)

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
222. (+19.,-0.) CIDChen and Armetrout, 1995gas phase; guided ion beam CID; M

References

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

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

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]

Kilpatrick J.E., 1949
Kilpatrick J.E., Heats, equilibrium constants, and free energies of formation of the C3 to C5 diolefins, styrene, and the methylstyrenes, J. Res. Nat. Bur. Stand., 1949, 42, 225-240. [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]

Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E., Heats of Organic Reactions IV. Hydrogenation of Some Dienes and of Benzene, J. Am. Chem. Soc., 1936, 58, 146-53. [all data]

Lespieau and Chavanne, 1905
Lespieau, R.; Chavanne, G., Liquefaction of Propadiene and Propyne., C. R. Hebd. Seances Acad. Sci., 1905, 140, 1035-1036. [all data]

Pomerantz, Fookson, et al., 1954
Pomerantz, P.; Fookson, A.; Mears, T.W.; Rothberg, S.; Howard, F.L., Synth. and Phys. Prop. of Several Aliphatic and Alicyclic Hydrocarbons hydrocarbons, J. Res. Natl. Bur. Stand. (U. S.), 1954, 52, 59-65. [all data]

Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons, J. Chem. Eng. Data, 1996, 41, 645-656. [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]

Lamb and Roper, 1940
Lamb, Arthur B.; Roper, Edwin E., The Vapor Pressures of Certain Unsaturated Hydrocarbons, J. Am. Chem. Soc., 1940, 62, 4, 806-814, https://doi.org/10.1021/ja01861a032 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Livingston and Heisig, 1930
Livingston, Robert; Heisig, G.B., THE VAPOR PRESSURE OF ALLENE AS A FUNCTION OF TEMPERATURE, J. Am. Chem. Soc., 1930, 52, 6, 2409-2410, https://doi.org/10.1021/ja01369a031 . [all data]

Maass and Wright, 1921
Maass, O.; Wright, C.H., SOME PHYSICAL PROPERTIES OF HYDROCARBONS CONTAINING TWO AND THREE CARBON ATOMS., J. Am. Chem. Soc., 1921, 43, 5, 1098-1111, https://doi.org/10.1021/ja01438a013 . [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]

Oakes and Ellison, 1983
Oakes, J.M.; Ellison, B.G., Photoelectron spectroscopy of the allenyl anion CH2=C=CH-, J. Am. Chem. Soc., 1983, 105, 2969. [all data]

Kistiakowsky, Ruhoff, et al., 1936, 2
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E., Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene, J. Am. Chem. Soc., 1936, 58, 146-153. [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]

Bartmess and Burnham, 1984
Bartmess, J.E.; Burnham, R., Effect of central substituents on the gas phase acidities of propenes, J. Org. Chem., 1984, 49, 1382. [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]

Cordes and Gunzler, 1959
Cordes, J.F.; Gunzler, H., Das propin/propadien-gleichgewicht, Chem. Ber., 1959, 92, 1055-1062. [all data]

Chen and Armetrout, 1995
Chen, Y.M.; Armetrout, P.B., Activation of C2H6, C3H8, and c-C3H6 by Gas-Phase Rh+ and the Thermochemistry of Rh-Ligand Complexes, J. Am. Chem. Soc., 1995, 117, 36, 9291, https://doi.org/10.1021/ja00141a022 . [all data]

Fisher and Armentrout, 1992
Fisher, E.R.; Armentrout, P.B., Activation of Alkanes by Cr+: Unique Reactivity of Ground-State Cr+(6S) and Thermochemistry of Neutral and Ionic Chromium-Carbon Bonds, J. Am. Chem. Soc., 1992, 114, 6, 2039, https://doi.org/10.1021/ja00032a017 . [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]

Yang, Wang, et al., 1990
Yang, Z.Z.; Wang, L.S.; Lee, Y.T.; Shirley, D.A.; Huang, S.Y.; Lester, W.A., Jr., Molecular beam photoelectron spectroscopy of allene, Chem. Phys. Lett., 1990, 171, 9. [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]

Stockbauer, McCulloh, et al., 1979
Stockbauer, R.; McCulloh, K.E.; Parr, A.C., The ionization potential of allene, Int. J. Mass Spectrom. Ion Phys., 1979, 31, 187. [all data]

Parr, Jason, et al., 1978
Parr, A.C.; Jason, A.J.; Stockbauer, R., Photoionization and threshold photoelectron-photoion coincidence study of allene from onset to 20eV, Int. J. Mass Spectrom. Ion Phys., 1978, 26, 23. [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]

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]

Iverson and Russell, 1972
Iverson, A.A.; Russell, B.R., A medium resolution study of allene in the vacuum ultraviolet. I. Spectra and a preliminary ionization potential, Spectrochim. Acta Part A, 1972, 28, 447. [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]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Baker and Turner, 1969
Baker, C.; Turner, D.W., Photoelectron spectra of allene and keten; Jahn-Teller distortion in the ionisation of allene, Chem. Commun., 1969, 480. [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]

Leng and Nyberg, 1977
Leng, F.J.; Nyberg, G.L., Angular-distribution He(I)/Ne(I) photoelectron spectra of allene, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1719. [all data]

Thomas and Thompson, 1974
Thomas, R.K.; Thompson, H., The photoelectron spectra of allene, deuteroallenes and tetrafluoroallene, Proc. R. Soc. London A:, 1974, 339, 29. [all data]

Brogli, Crandall, et al., 1973
Brogli, F.; Crandall, J.K.; Heilbronner, E.; Kloster-Jensen, E.; Sojka, S.A., The photoelectron spectra of methyl-substituted allenes and of tetramethyl-bisallenyl, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 455. [all data]

Franklin and Mogenis, 1967
Franklin, J.L.; Mogenis, A., An electron impact study of ions from several dienes, J. Phys. Chem., 1967, 71, 2820. [all data]

Stockbauer and Rosenstock, 1978
Stockbauer, R.; Rosenstock, H.M., Kinetic shift in methane allene ion fragmentation, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 185. [all data]


Notes

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