Butane, 2,3-dimethyl-

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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-177.8 ± 1.0kJ/molCcbProsen and Rossini, 1945ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
93.14200.Scott D.W., 1974Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT
128.32273.15
139.4 ± 0.7298.15
140.21300.
181.71400.
218.36500.
250.20600.
277.40700.
301.67800.
322.59900.
340.581000.
356.901100.
370.701200.
384.931300.
393.301400.
405.851500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
158.07341.60Waddington G., 1949GT
170.25371.20
182.55402.30
195.52436.00
208.24471.15

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
Δfliquid-207.0 ± 1.0kJ/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Δcliquid-4154.9 ± 0.92kJ/molCcbProsen and Rossini, 1945Corresponding Δfliquid = -206.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid278.85J/mol*KN/AAdachi, Suga, et al., 1971DH
liquid277.52J/mol*KN/ADouslin and Huffman, 1946DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
189.02298.15Ohnishi, Fujihara, et al., 1989DH
189.04298.15Benson and D'Arcy, 1986DH
188.67298.15Benson, D'Arcy, et al., 1984DH
188.77298.15Aicart, Kumaran, et al., 1983DH
188.77298.15Benson, D'Arcy, et al., 1983DH
188.80298.15Wilhelm, Faradjzadeh, et al., 1982DH
189.70298.15Adachi, Suga, et al., 1971T = 13 to 300 K.; DH
188.74298.15Douslin and Huffman, 1946T = 13 to 300 K.; DH
184.35298.1Stull, 1937T = 140 to 320 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:
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
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
Tboil331.2 ± 0.2KAVGN/AAverage of 65 out of 73 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus143. ± 6.KAVGN/AAverage of 28 out of 29 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple144. ± 6.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tc500.1 ± 0.5KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Pc31.5 ± 0.8barAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.361l/molN/ADaubert, 1996 
Vc0.360l/molN/AGenco, Teja, et al., 1980Uncertainty assigned by TRC = 0.001 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc2.77 ± 0.02mol/lN/ADaubert, 1996 
ρc2.80mol/lN/AKay, 1946Uncertainty assigned by TRC = 0.02 mol/l; by extrapolation of rectilinear diameter to Tc; TRC
ρc2.798mol/lN/AYoung, 1910Uncertainty assigned by TRC = 0.06 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap29.33kJ/molN/AMajer and Svoboda, 1985 
Δvap29.1kJ/molN/AReid, 1972AC
Δvap29.12kJ/molCOsborne and Ginnings, 1947ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
27.38331.1N/AMajer and Svoboda, 1985 
29.24 ± 0.01295.8CWaddington, Smith, et al., 1949ALS
29.2 ± 0.1296.CWaddington, Smith, et al., 1949AC
28.9 ± 0.1303.CWaddington, Smith, et al., 1949AC
28.3 ± 0.1313.CWaddington, Smith, et al., 1949AC
27.3 ± 0.1331.CWaddington, Smith, et al., 1949AC
29.6302.MMWillingham, Taylor, et al., 1945Based on data from 287. to 332. K.; AC
29.2 ± 0.1293.CLemons and Felsing, 1943AC
28.2 ± 0.1313.CLemons and Felsing, 1943AC
27.0 ± 0.1333.CLemons and Felsing, 1943AC
26.1 ± 0.1353.CLemons and Felsing, 1943AC

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
296. to 333.42.520.2518499.9Majer 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
287.41 to 331.943.934731127.187-44.2Williamham, Taylor, et al., 1945

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
0.79145.2Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
47.22136.1Domalski and Hearing, 1996CAL
22.13107.
5.47145.2

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
2.370107.crystaline, IIIcrystaline, IAdachi, Suga, et al., 1971c,III has residual entropy of 2.7 J/mol*K.; DH
6.425136.02crystaline, IIcrystaline, IAdachi, Suga, et al., 1971c,II stable form to 10 K; apparently has no zero point entropy.; DH
0.7937145.04crystaline, IliquidAdachi, Suga, et al., 1971DH
6.494136.07crystaline, IIcrystaline, IDouslin and Huffman, 1946DH
0.8008145.19crystaline, IliquidDouslin and Huffman, 1946DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
22.15107.crystaline, IIIcrystaline, IAdachi, Suga, et al., 1971c,III; DH
47.24136.02crystaline, IIcrystaline, IAdachi, Suga, et al., 1971c,II; DH
5.47145.04crystaline, IliquidAdachi, Suga, et al., 1971DH
47.72136.07crystaline, IIcrystaline, IDouslin and Huffman, 1946DH
5.52145.19crystaline, IliquidDouslin and Huffman, 1946DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: 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

2Hydrogen + 1,3-Butadiene, 2,3-dimethyl- = Butane, 2,3-dimethyl-

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-231.4 ± 3.0kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane
Δr-227.0 ± 2.8kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Hexane
Δr-223.4 ± 0.63kJ/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -225.4 ± 0.63 kJ/mol; At 355 °K

Hydrogen + 2-Butene, 2,3-dimethyl- = Butane, 2,3-dimethyl-

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Δr-108.7 ± 0.45kJ/molChydRogers, Crooks, et al., 1987liquid phase
Δr-110.4 ± 0.42kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -111.4 ± 0.42 kJ/mol; At 355 K

Hydrogen + 1-Butene, 2,3-dimethyl- = Butane, 2,3-dimethyl-

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Δr-116.3 ± 0.58kJ/molChydRogers, Crooks, et al., 1987liquid phase
Δr-116.1 ± 0.4kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase

n-Hexane = Butane, 2,3-dimethyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Δr-8.20 ± 0.84kJ/molCisoProsen and Rossini, 1941liquid phase; Calculated from ΔHc

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 Comment
0.00076 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.00078 LN/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, 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 as indicated in comments:
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

Ionization energy determinations

IE (eV) Method Reference Comment
10.04ESTLuo and Pacey, 1992LL
9.79EQLias, Ausloos, et al., 1976LLK
10.02PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+10.70 ± 0.02C3H8PISteiner, Giese, et al., 1961RDSH
C3H7+11.40 ± 0.07C3H7PISteiner, Giese, et al., 1961RDSH
C5H10+10.54 ± 0.03CH4PISteiner, Giese, et al., 1961RDSH
C5H11+10.72 ± 0.085CH3PISteiner, Giese, et al., 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


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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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291518

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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), Notes

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

Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D., Heats of combustion and formation of the paraffin hydrocarbons at 25° C, J. Res. NBS, 1945, 263-267. [all data]

Scott D.W., 1974
Scott D.W., Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]

Scott D.W., 1974, 2
Scott D.W., Correlation of the chemical thermodynamic properties of alkane hydrocarbons, J. Chem. Phys., 1974, 60, 3144-3165. [all data]

Pitzer K.S., 1946
Pitzer K.S., The entropies and related properties of branched paraffin hydrocarbons, Chem. Rev., 1946, 39, 435-447. [all data]

Waddington G., 1949
Waddington G., Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane, and 2,3-dimethylbutane, J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]

Adachi, Suga, et al., 1971
Adachi, K.; Suga, H.; Seki, S., Calorimetric study of the glassy state. VI. Phase changes in crystalline and glassy-crystalline 2,3-dimethylbutane, Bull. Chem. Soc. Japan, 1971, 44, 78-89. [all data]

Douslin and Huffman, 1946
Douslin, D.R.; Huffman, H.M., Low-temperature thermal data on the five isometric hexanes, J. Am. Chem. Soc., 1946, 68, 1704-1708. [all data]

Ohnishi, Fujihara, et al., 1989
Ohnishi, K.; Fujihara, I.; Murakami, S., Thermodynamic properties of decalins mixed with hexane isomers at 298.15K. 1. Excess enthalpies and excess isobaric heat capacities, Fluid Phase Equilib., 1989, 46, 59-72. [all data]

Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J., Heat capacities of binary mixtures of n-octane with each of the hexane isomers at 298.15 K, Can. J. Chem., 1986, 64, 2139-2141. [all data]

Benson, D'Arcy, et al., 1984
Benson, G.C.; D'Arcy, P.J.; Kumaran, M.K., Heat capacities of binary mixtures of n-heptane with hexane isomers, Thermochim. Acta, 1984, 75, 353-360. [all data]

Aicart, Kumaran, et al., 1983
Aicart, E.; Kumaran, M.K.; Halpin, C.J.; Benson, G.C., Ultrasonic speeds and isentropic compressibilities of 2-methylpentan-1-ol with hexane isomers at 298.15 K, J. Chem. Thermodynam., 1983, 15, 1189-1197. [all data]

Benson, D'Arcy, et al., 1983
Benson, G.C.; D'Arcy, P.J.; Sugamori, M.E., Heat capacities of binary mixtures of 1-hexanol with hexane isomers at 298.15 K, Thermochim. Acta, 1983, 71, 161-166. [all data]

Wilhelm, Faradjzadeh, et al., 1982
Wilhelm, E.; Faradjzadeh, A.; Grolier, J.-P.E., Excess volumes and excess heat capacities of 2,3-dimethylbutane + butane and + toluene, J. Chem. Thermodynam., 1982, 14, 1199-1200. [all data]

Stull, 1937
Stull, D.R., A semi-micro calorimeter for measuring heat capacities at low temperatures, J. Am. Chem. Soc., 1937, 59, 2726-2733. [all data]

Daubert, 1996
Daubert, T.E., Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes, J. Chem. Eng. Data, 1996, 41, 365-372. [all data]

Genco, Teja, et al., 1980
Genco, J.M.; Teja, A.S.; Kay, W.B., Study of the critical and azeotropic behavior of binary mixtures I critical states of perfluoromethylcyclohexane + isomeric hexane systems, J. Chem. Eng. Data, 1980, 25, 350. [all data]

Kay, 1946
Kay, W.B., The Vapor Pressures and Saturated Liquid and Vapor Densities of the Isomeric Hexanes, J. Am. Chem. Soc., 1946, 68, 1336. [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]

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]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Osborne and Ginnings, 1947
Osborne, N.S.; Ginnings, D.C., Measurements of heat of vaporization and heat capacity of a number of hydrocarbons, J. Res. NBS, 1947, 39, 453-477. [all data]

Waddington, Smith, et al., 1949
Waddington, G.; Smith, J.C.; Scott, D.W.; Huffman, H.M., Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane and 2,3-dimethylbutane, J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]

Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

Lemons and Felsing, 1943
Lemons, Joe Fred; Felsing, W.A., The Heats of Vaporization of Some Hexanes 1, J. Am. Chem. Soc., 1943, 65, 1, 46-48, https://doi.org/10.1021/ja01241a015 . [all data]

Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [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]

Molnar, Rachford, et al., 1984
Molnar, A.; Rachford, R.; Smith, G.V.; Liu, R., Heats of hydrogenation by a simple and rapid flow calorimetric method, Appl. Catal., 1984, 9, 219-223. [all data]

Dolliver, Gresham, et al., 1937
Dolliver, M.a.; Gresham, T.L.; Kistiakowsky, G.B.; Vaughan, W.E., Heats of organic reactions. V. Heats of hydrogenation of various hydrocarbons, J. Am. Chem. Soc., 1937, 59, 831-841. [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]

Rogers, Crooks, et al., 1987
Rogers, D.W.; Crooks, E.; Dejroongruang, K., Enthalpies of hydrogenation of the hexenes, J. Chem. Thermodyn., 1987, 19, 1209-1215. [all data]

Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E., Heats of organic reactions. III. Hydrogenation of some higher olefins, J. Am. Chem. Soc., 1936, 58, 137-145. [all data]

Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D., Heats of isomerization of the five hexanes, J. Res. NBS, 1941, 27, 289-310. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z., Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials, Int. J. Chem. Kinet., 1976, 8, 725. [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]

Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G., Photoionization of alkanes. Dissociation of excited molecular ions, J. Chem. Phys., 1961, 34, 189. [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), References