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n-Hexane

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Gas phase thermochemistry data

Go To: Top, 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, 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:
DRB - Donald R. Burgess, Jr.
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
Deltafgas-39.94kcal/molN/AGood and Smith, 1969Value computed using «DELTA»fHliquid° value of -198.7±0.7 kj/mol from Good and Smith, 1969 and «DELTA»vapH° value of 31.6 kj/mol from Prosen and Rossini, 1945.; DRB
Deltafgas-39.96 ± 0.19kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
gas92.93 ± 0.20cal/mol*KN/AScott D.W., 1974This reference does not contain the original experimental data. Experimental entropy value is based on the results [ Messerly J.F., 1967] for S(liquid).; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
26.429200.Scott D.W., 1974, 2Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, Scott D.W., 1974, 2]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1944, Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT
31.919273.15
34.08 ± 0.05298.15
34.240300.
43.389400.
51.931500.
59.300600.
65.500700.
70.801800.
75.301900.
79.1991000.
82.5001100.
85.3991200.
88.0001300.
90.0001400.
93.0001500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
37.349 ± 0.074333.85Waddington G., 1947GT
40.220 ± 0.081365.15
43.301 ± 0.086398.85
46.391 ± 0.093433.70
49.460 ± 0.098468.90

Condensed phase thermochemistry data

Go To: Top, Gas 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, 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:
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-47.48 ± 0.16kcal/molCcbGood and Smith, 1969ALS
Deltafliquid-47.52 ± 0.19kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Deltacliquid-995. ± 4.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
liquid70.760cal/mol*KN/ADouslin and Huffman, 1946DH
liquid69.19cal/mol*KN/AStull, 1937Extrapolation below 91 K, 54.68 J/mol*K.; DH
liquid70.60cal/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 64.02 J/mol*K.; DH
liquid71.10cal/mol*KN/AParks, Huffman, et al., 1930Extrapolation below 90 K, 65.44 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
63.38298.15Pruzan, 1991DH
46.730298.15Ohnishi, Fujihara, et al., 1989DH
47.242298.15Andreoli-Ball, Patterson, et al., 1988DH
47.242298.15Perez-Casas, Aicart, et al., 1988DH
46.759298.15Saito and Tanaka, 1988DH
46.807298.15Benson and D'Arcy, 1986DH
48.52308.35Naziev, Bashirov, et al., 1986T = 308.35, 333.15. p = 0.1 MPa. Unsmoothed experimental datum given as 2.356 kJ/kg*K.; DH
47.242298.15Tardajos, Aicart, et al., 1986DH
46.597298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
46.797298.15Benson, D'Arcy, et al., 1984DH
46.685298.15Bravo, Pintos, et al., 1984DH
46.87297.32Grigor'ev and Andolenko, 1984T = 293 to 324 K. Unsmoothed experimental datum given as 2.276 kJ/kg*K.; DH
46.797298.15Aicart, Kumaran, et al., 1983DH
46.797298.15Benson, D'Arcy, et al., 1983DH
46.685298.15Wilhelm, Inglese, et al., 1982DH
46.63298.Zaripov, 1982T = 298, 323 K.; DH
46.788298.15Grolier, Inglese, et al., 1981DH
46.759297.316Kalinowska, Jedlinska, et al., 1980T = 185 to 300 K. Unsmoothed experimental datum.; DH
44.02300.Czarnota, 1979DH
46.89298.Grigor'ev, Rastorguev, et al., 1975T = 300 to 463 K.; DH
47.44298.15Diaz pena and Renuncio, 1974T = 298 to 325 K.; DH
46.869299.8Connolly, Sage, et al., 1951T = 80 to 200°F.; DH
46.599298.15Douslin and Huffman, 1946T = 13 to 300 K.; DH
44.50300.7Phillip, 1939DH
45.20298.1Stull, 1937T = 90 to 320 K. Hump about 262 K with abnormal curve to 320 K.; DH
46.20293.5Huffman, Parks, et al., 1931T = 140 to 294 K. Value is unsmoothed experimental datum.; DH
45.79295.1Parks, Huffman, et al., 1930T = 90 to 295 K. Value is unsmoothed experimental datum.; DH
46.39298.von Reis, 1881T = 290 to 363 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil341.9 ± 0.3KAVGN/AAverage of 85 out of 100 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178. ± 1.KAVGN/AAverage of 32 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.0 ± 0.5KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tc507.6 ± 0.5KAVGN/AAverage of 39 out of 44 values; Individual data points
Quantity Value Units Method Reference Comment
Pc29.8 ± 0.4atmAVGN/AAverage of 24 out of 25 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.368l/molN/AAmbrose and Tsonopoulos, 1995 
Vc0.371l/molN/AZawisza, 1985Uncertainty assigned by TRC = 0.007 l/mol; TRC
Quantity Value Units Method Reference Comment
rhoc2.71 ± 0.02mol/lAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap7.5 ± 0.2kcal/molAVGN/AAverage of 11 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.895341.9N/AMajer and Svoboda, 1985 
8.34253.AStephenson and Malanowski, 1987Based on data from 238. - 298. K.; AC
8.53244.AStephenson and Malanowski, 1987Based on data from 189. - 259. K.; AC
7.53313.AStephenson and Malanowski, 1987Based on data from 298. - 343. K.; AC
7.19356.AStephenson and Malanowski, 1987Based on data from 341. - 377. K.; AC
7.00389.AStephenson and Malanowski, 1987Based on data from 374. - 451. K.; AC
7.03460.AStephenson and Malanowski, 1987Based on data from 445. - 508. K.; AC
7.65301.A,MMStephenson and Malanowski, 1987Based on data from 286. - 343. K. See also Willingham, Taylor, et al., 1945.; AC
6.36373.CWormald and Yerlett, 1985AC
5.38423.CWormald and Yerlett, 1985AC
3.75473.CWormald and Yerlett, 1985AC
2.1498.CWormald and Yerlett, 1985AC
7.39313.N/AMichou-Saucet, Jose, et al., 1984Based on data from 298. - 338. K.; AC
7.34 ± 0.02313.CMajer, Svoboda, et al., 1979AC
7.05 ± 0.02333.CMajer, Svoboda, et al., 1979AC
6.74 ± 0.02353.CMajer, Svoboda, et al., 1979AC
7.55310.N/ALetcher and Marsicano, 1974Based on data from 300. - 321. K. See also Boublik, Fried, et al., 1984.; AC
7.77250.N/ACarruth and Kobayashi, 1973Based on data from 178. - 265. K.; AC
7.39 ± 0.02309.CWaddington and Douslin, 1947AC
7.12 ± 0.02328.CWaddington and Douslin, 1947AC
7.29 ± 0.05313.CLemons and Felsing, 1943AC
6.93 ± 0.05333.CLemons and Felsing, 1943AC
6.74 ± 0.05353.CLemons and Felsing, 1943AC

Enthalpy of vaporization

ΔvapH = A exp(-αTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 298. - 444.
A (kcal/mol) 10.48
alpha -0.039
beta 0.397
Tc (K) 507.4
ReferenceMajer and Svoboda, 1985

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
177.70 - 264.933.450331044.038-53.893Carruth and Kobayashi, 1973Coefficents calculated by NIST from author's data.
286.18 - 342.693.996951171.53-48.784Williamham, Taylor, et al., 1945 

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
12.1178.BBondi, 1963AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.1260177.84Douslin and Huffman, 1946DH
3.126177.8Domalski and Hearing, 1996AC
2.9500177.90Stull, 1937DH
3.1150177.9Huffman, Parks, et al., 1931DH
3.0069178.6Parks, Huffman, et al., 1930DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
17.58177.84Douslin and Huffman, 1946DH
16.58177.90Stull, 1937DH
17.5177.9Huffman, Parks, et al., 1931DH
16.84178.6Parks, Huffman, et al., 1930DH

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
MS - José A. Martinho Simões

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

Hydrogen + 1-Hexene = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-30.0 ± 0.6kcal/molAVGN/AAverage of 8 values; Individual data points

2Hydrogen + 1,5-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-60.3 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Deltar-60.69 ± 0.65kcal/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane; ALS
Deltar-60.17 ± 0.37kcal/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS
Deltar-60.03 ± 0.10kcal/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -60.53 ± 0.15 kcal/mol; At 355 °K; ALS

Hydrogen + 2-Hexene, (E)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-27.75 ± 0.11kcal/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-115.0 ± 0.83kcal/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane; ALS
Deltar-26.59 ± 0.27kcal/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS

Hydrogen + 3-Hexene, (Z)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-29.06 ± 0.076kcal/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-28.52 ± 0.29kcal/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS
Deltar-28.57 ± 0.29kcal/molChydRogers and Siddiqui, 1975liquid phase; solvent: n-Hexane; ALS

3-Hexene, (E)- + Hydrogen = n-Hexane

By formula: C6H12 + H2 = C6H14

Quantity Value Units Method Reference Comment
Deltar-28.18 ± 0.17kcal/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-28.18 ± 0.20kcal/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane; ALS
Deltar-26.24 ± 0.41kcal/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS

Hydrogen + 2-Hexene, (Z)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-28.56 ± 0.16kcal/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-28.44 ± 0.19kcal/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane; ALS
Deltar-27.05 ± 0.22kcal/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS

3Hydrogen + 1,3,5-Hexatriene, (Z)- = n-Hexane

By formula: 3H2 + C6H8 = C6H14

Quantity Value Units Method Reference Comment
Deltar-81.0 ± 0.6kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Deltar-80.50 ± 0.33kcal/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS

3Hydrogen + 1,3,5-Hexatriene, (E)- = n-Hexane

By formula: 3H2 + C6H8 = C6H14

Quantity Value Units Method Reference Comment
Deltar-80.0 ± 0.6kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Deltar-79.43 ± 0.22kcal/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS

4Hydrogen + 1,5-Hexadiyne = n-Hexane

By formula: 4H2 + C6H6 = C6H14

Quantity Value Units Method Reference Comment
Deltar-139.3 ± 1.0kcal/molChydSkinner and Snelson, 1959liquid phase; solvent: Acetic acid; Reanalyzed by Cox and Pilcher, 1970, Original value = -139.4 ± 1.0 kcal/mol; ALS

2Hydrogen + cis-1,3-hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-53.9 ± 0.3kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + (E)-1,3-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-52.9 ± 0.3kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + (Z),(Z)-2,4-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-52.4 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + 1,4-Hexadiene, (Z)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-58.4 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + trans-1,4-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-57.6 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + 2,4-Hexadiene, (E,Z)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-51.4 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + 2,4-Hexadiene, (E,E)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-50.5 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + trans-1-propenyl-cyclopropane = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-63.0 ± 0.2kcal/molChydRoth, Kirmse, et al., 1982liquid phase; solvent: Isooctane; ALS

4Hydrogen + (Z)-3,5-Hexadien-1-yne = n-Hexane

By formula: 4H2 + C6H6 = C6H14

Quantity Value Units Method Reference Comment
Deltar-124.7 ± 0.4kcal/molChydRoth, Hopf, et al., 1994liquid phase; solvent: Isooctane; ALS

C5O5W (g) + n-Hexane (g) = C11H14O5W (g)

By formula: C5O5W (g) + C6H14 (g) = C11H14O5W (g)

Quantity Value Units Method Reference Comment
Deltar-10.8 ± 3.0kcal/molEqGBrown, Ishikawa, et al., 1990Temperature range: ca. 300-350 K; MS

2Hydrogen + 1-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-69.16 ± 0.11kcal/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

2Hydrogen + 3-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-65.11 ± 0.28kcal/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

2Hydrogen + 2-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-65.7 ± 0.4kcal/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

n-Hexane = Pentane, 2-methyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Deltar-1.30 ± 0.21kcal/molCisoProsen and Rossini, 1941liquid phase; Calculated from «DELTA»Hc; ALS

n-Hexane = Pentane, 3-methyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Deltar-0.76 ± 0.19kcal/molCisoProsen and Rossini, 1941liquid phase; Calculated from «DELTA»Hc; ALS

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

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Deltar-1.96 ± 0.20kcal/molCisoProsen and Rossini, 1941liquid phase; Calculated from «DELTA»Hc; ALS

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

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Deltar-3.49 ± 0.18kcal/molCisoProsen and Rossini, 1941liquid phase; Calculated from «DELTA»Hc; ALS

5Hydrogen + (E)-Hexa-1,5-diyne-3-ene = n-Hexane

By formula: 5H2 + C6H4 = C6H14

Quantity Value Units Method Reference Comment
Deltar-168.5 ± 0.4kcal/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

5Hydrogen + (Z)-Hexa-1,5-diyne-3-ene = n-Hexane

By formula: 5H2 + C6H4 = C6H14

Quantity Value Units Method Reference Comment
Deltar-169.4 ± 0.4kcal/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

3Hydrogen + C6H8 = n-Hexane

By formula: 3H2 + C6H8 = C6H14

Quantity Value Units Method Reference Comment
Deltar-103.2 ± 0.3kcal/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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: 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.
0.00107500.XN/A 
0.00060 LN/A 
0.00055 VN/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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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

Quantity Value Units Method Reference Comment
IE (evaluated)10.13 ± 0.10eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.29ESTLuo and Pacey, 1992LL
9.97EQSieck and Mautner(Meot-Ner), 1982LBLHLM
10.13 ± 0.10EVALLias, 1982LBLHLM
10.03 ± 0.15EQMautner(Meot-Ner), Sieck, et al., 1981LLK
10.16EQLias, Ausloos, et al., 1976LLK
10.22PEIkuta, Yoshihara, et al., 1973LLK
10.27PEDewar and Worley, 1969RDSH
10.18PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+11.00 ± 0.035C3H8PISteiner, Giese, et al., 1961RDSH
C3H7+11.42C3H7EIPotzinger and Bunau, 1969RDSH
C3H7+11.33 ± 0.055C3H7PISteiner, Giese, et al., 1961RDSH
C4H8+11.00 ± 0.015C2H6PISteiner, Giese, et al., 1961RDSH
C4H9+11.05C2H5EIPotzinger and Bunau, 1969RDSH
C4H9+11.03 ± 0.07C2H5PISteiner, Giese, et al., 1961RDSH
C5H10+11.005 ± 0.055CH4PISteiner, Giese, et al., 1961RDSH
C5H11+11.045 ± 0.085CH3PISteiner, Giese, et al., 1961RDSH

IR Spectrum

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, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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

Spectrum

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
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NIST MS number 19379

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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.

Good and Smith, 1969
Good, W.D.; Smith, N.K., Enthalpies of combustion of toluene, benzene, cyclohexane, cyclohexene, methylcyclopentane, 1-methylcyclopentene, and n-hexane, J. Chem. Eng. Data, 1969, 14, 102-106. [all data]

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

Messerly J.F., 1967
Messerly J.F., Low-temperature thermal data for n-pentane, n-heptadecane, and n-octadecane. Revised thermodynamic functions for the n-alkanes, C5-C18, J. Chem. Eng. Data, 1967, 12, 338-346. [all data]

Scott D.W., 1974, 2
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]

Pitzer K.S., 1944
Pitzer K.S., Thermodynamics of gaseous paraffins. Specific heat and related properties, Ind. Eng. Chem., 1944, 36, 829-831. [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]

Waddington G., 1947
Waddington G., Experimental vapor heat capacities and heats of vaporization of n-hexane and 2,2-dimethylbutane, J. Am. Chem. Soc., 1947, 69, 2275-2279. [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]

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]

Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M., Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc., 1931, 53, 3876-3888. [all data]

Parks, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B., Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1032-1041. [all data]

Pruzan, 1991
Pruzan, P., Thermophysical properties of liquid n-hexane at temperatures from 243 K to 473 K and at pressures to 500 MPa, J. Chem. Thermodynam., 1991, 23, 247-259. [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]

Andreoli-Ball, Patterson, et al., 1988
Andreoli-Ball, L.; Patterson, D.; Costas, M.; Caceres-Alonso, M., Heat capacity and corresponding states in alkan-1-ol-n-alkane systems, J. Chem. Soc., Faraday Trans. 1, 1988, 84(11), 3991-4012. [all data]

Perez-Casas, Aicart, et al., 1988
Perez-Casas, S.; Aicart, E.; Trojo, L.M.; Costas, M., Excess heat capacity. Chlorobenzene-2,2,4,4,6,8,8-heptamethylnonane, Int. Data Ser., Sel. Data Mixtures, 1988, (2)A, 123. [all data]

Saito and Tanaka, 1988
Saito, A.; Tanaka, R., Excess volumes and heat capacities of binary mixtures formed from cyclohexane, hexane and heptane at 298.15 K, J. Chem. Thermodynam., 1988, 20, 859-865. [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]

Naziev, Bashirov, et al., 1986
Naziev, Ya.M.; Bashirov, M.M.; Badalov, Yu.A., Experimental study of isobaric specific heat of higher alcohols at high pressures, Inzh.-Fiz. Zhur., 1986, 51, 998-1004. [all data]

Tardajos, Aicart, et al., 1986
Tardajos, G.; Aicart, E.; Costas, M.; Patterson, D., Liquid structure and second-order mixing functions for benzene, toluene, and p-xylene with n-alkanes, J. Chem. Soc., Faraday Trans., 1986, 1 82, 2977-2987. [all data]

Costas and Patterson, 1985
Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [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]

Bravo, Pintos, et al., 1984
Bravo, R.; Pintos, M.; Baluja, M.C.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Excess volumes excess heat capacities of some mixtures: (an isomer of hexanol + an n-alkane) at 298.15 K, J. Chem. Thermodynam., 1984, 16, 73-79. [all data]

Grigor'ev and Andolenko, 1984
Grigor'ev, B.A.; Andolenko, R.A., Investigation of the isobaric heat capacity of n-paraffinic hydrocarbons at atmospheric pressure, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1984, (2), 60-62. [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, Inglese, et al., 1982
Wilhelm, E.; Inglese, A.; Quint, J.R.; Grolier, J.-P.E., Molar excess volumes and excess heat capacities of (1,2,4-trichlorobenzene + an alkane), J. Chem. Thermodynam., 1982, 14, 303-308. [all data]

Zaripov, 1982
Zaripov, Z.I., Experimental study of the isobaric heat capacity of liquid organic compounds with molecular weights of up to 4000 a.e.m., 1982, Teplomassoobmen Teplofiz. [all data]

Grolier, Inglese, et al., 1981
Grolier, J.P.E.; Inglese, A.; Roux, A.H.; Wilhelm, E., Thermodynamics of (1-chloronaphthalene + n-alkane): excess enthalpies, excess volumes and excess heat capacities, Ber. Bunsenges. Phys. Chem., 1981, 85, 768-772. [all data]

Kalinowska, Jedlinska, et al., 1980
Kalinowska, B.; Jedlinska, J.; Woycicki, W.; Stecki, J., Heat capacities of liquids at temperatures between 90 and 300 K and at atmospheric pressure. I. Method and apparatus, and the heat capacities of n-heptane, n-hexane, and n-propanol, J. Chem. Thermodynam., 1980, 12, 891-896. [all data]

Czarnota, 1979
Czarnota, I., Calorimetric system for measurement of specific heat capacity of liquids, Cp, at high pressures, Bull. Acad. Pol. Sci., Ser. Sci. Chim., 1979, 10, 763-772. [all data]

Grigor'ev, Rastorguev, et al., 1975
Grigor'ev, B.A.; Rastorguev, Yu.L.; Yanin, G.S., Experimental determination of the isobaric specific heat of n-alkanes, Iz. Vyssh. Uchebn. Zaved. Neft Gaz 18, 1975, No.10, 63-66. [all data]

Diaz pena and Renuncio, 1974
Diaz pena, M.D.; Renuncio, J.A.R., Construccion de un calorimetro adiabatico. Capacidad calorifica de mezclas n-hexano + n-hexadecano, An. Quim., 1974, 70, 113-120. [all data]

Connolly, Sage, et al., 1951
Connolly, T.J.; Sage, B.H.; Lacey, W.N., Isobaric heat capacities at bubble point. n-Hexane, methylcyclopentane, and n-octane, Ind. Eng. Chem., 1951, 43, 946-950. [all data]

Phillip, 1939
Phillip, N.M., Adiabatic and isothermal compressibilities of liquids, Proc. Indian Acad. Sci., 1939, A9, 109-120. [all data]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [all data]

Ambrose and Tsonopoulos, 1995
Ambrose, D.; Tsonopoulos, C., Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkenes, J. Chem. Eng. Data, 1995, 40, 531-546. [all data]

Zawisza, 1985
Zawisza, A., High-pressure liquid-vapour equilibria, critical state, and p(Vm,T,x) to 44 8.15 K and 4.053 MPa for {xC6H14 + (1-x)CH3OH}., J. Chem. Thermodyn., 1985, 17, 941-947. [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]

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]

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]

Wormald and Yerlett, 1985
Wormald, C.J.; Yerlett, T.K., A new enthalpy-increment calorimeter enthalpy increments for n-hexane, The Journal of Chemical Thermodynamics, 1985, 17, 12, 1171-1186, https://doi.org/10.1016/0021-9614(85)90044-8 . [all data]

Michou-Saucet, Jose, et al., 1984
Michou-Saucet, Marie-Annie; Jose, Jacques; Michou-Saucet, Christian; Merlin, J.C., Pressions de vapeur et enthalpies libres d'exces de systemes binaires: Hexamethylphosphorotriamide (HMPT) + n-hexane; n-heptane; n-octane: A 298,15 K; 303,15 K; 313,15 K; 323,15 K; 333,15 K, Thermochimica Acta, 1984, 75, 1-2, 85-106, https://doi.org/10.1016/0040-6031(84)85009-1 . [all data]

Majer, Svoboda, et al., 1979
Majer, Vladimír; Svoboda, Václav; Hála, Slavoj; Pick, Jirí, Temperature dependence of heats of vaporization of saturated hydrocarbons C5-C8; Experimental data and an estimation method, Collect. Czech. Chem. Commun., 1979, 44, 3, 637-651, https://doi.org/10.1135/cccc19790637 . [all data]

Letcher and Marsicano, 1974
Letcher, T.M.; Marsicano, F., Vapour pressures and densities of some unsaturated C6 acyclic and cyclic hydrocarbons between 300 and 320 K, The Journal of Chemical Thermodynamics, 1974, 6, 5, 509-514, https://doi.org/10.1016/0021-9614(74)90013-5 . [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]

Carruth and Kobayashi, 1973
Carruth, Grant F.; Kobayashi, Riki, Vapor pressure of normal paraffins ethane through n-decane from their triple points to about 10 mm mercury, J. Chem. Eng. Data, 1973, 18, 2, 115-126, https://doi.org/10.1021/je60057a009 . [all data]

Waddington and Douslin, 1947
Waddington, Guy; Douslin, Donald R., Experimental Vapor Heat Capacities and Heats of Vaporization of n-Hexane and 2,2-Dimethylbutane 1, J. Am. Chem. Soc., 1947, 69, 10, 2275-2279, https://doi.org/10.1021/ja01202a011 . [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]

Bondi, 1963
Bondi, A., Heat of Siblimation of Molecular Crystals: A Catalog of Molecular Structure Increments., J. Chem. Eng. Data, 1963, 8, 3, 371-381, https://doi.org/10.1021/je60018a027 . [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]

Fang and Rogers, 1992
Fang, W.; Rogers, D.W., Enthalpy of hydrogenation of the hexadienes and cis- and trans-1,3,5-hexatriene, J. Org. Chem., 1992, 57, 2294-2297. [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]

Turner, Mallon, et al., 1973
Turner, R.B.; Mallon, B.J.; Tichy, M.; Doering, W.v.E.; Roth, W.R.; Schroder, G., Heats of hydrogenation. X. Conjugative interaction in cyclic dienes and trienes, J. Am. Chem. Soc., 1973, 95, 8605-8610. [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, 146-153. [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]

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]

Rogers and Crooks, 1983
Rogers, D.W.; Crooks, E.L., Enthalpies of hydrogenation of the isomers of n-hexene, J. Chem. Thermodyn., 1983, 15, 1087-1092. [all data]

Rogers, Papadimetriou, et al., 1975
Rogers, D.W.; Papadimetriou, P.M.; Siddiqui, N.A., An improved hydrogen microcalorimeter for use with large molecules, Mikrochim. Acta, 1975, 2, 389-400. [all data]

Rogers and Siddiqui, 1975
Rogers, D.W.; Siddiqui, N.A., Heats of hydrogenation of large molecules. I. Esters of unsaturated fatty acids, J. Phys. Chem., 1975, 79, 574-577. [all data]

Skinner and Snelson, 1959
Skinner, H.A.; Snelson, A., Heats of hydrogenation Part 3., Trans. Faraday Soc., 1959, 55, 405-407. [all data]

Roth, Kirmse, et al., 1982
Roth, W.R.; Kirmse, W.; Hoffmann, W.; Lennartz, H.W., Heats of hydrogenation. III. Effect of fluoro substituents on the thermal rearrangement of cyclopropane systems, Chem. Ber., 1982, 115, 2508-2515. [all data]

Roth, Hopf, et al., 1994
Roth, W.R.; Hopf, H.; Horn, C., Propargyl-Stabilisierungsenergie, Chem. Ber., 1994, 127, 1781-1795. [all data]

Brown, Ishikawa, et al., 1990
Brown, C.E.; Ishikawa, Y.; Hackett, P.A.; Rayner, D.M., J. Am. Chem. Soc., 1990, 112, 2530. [all data]

Rogers, Dagdagan, et al., 1979
Rogers, D.W.; Dagdagan, O.A.; Allinger, N.L., Heats of hydrogenation and formation of linear alkynes and a molecular mechanics interpretation, J. Am. Chem. Soc., 1979, 101, 671-676. [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]

Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R., Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld, Chem. Ber., 1991, 124, 2499-2521. [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]

Sieck and Mautner(Meot-Ner), 1982
Sieck, L.W.; Mautner(Meot-Ner), M., Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions, J. Phys. Chem., 1982, 86, 3646. [all data]

Lias, 1982
Lias, S.G., Thermochemical information from ion-molecule rate constants, Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]

Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P., Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects, J. Am. Chem. Soc., 1981, 103, 5342. [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]

Ikuta, Yoshihara, et al., 1973
Ikuta, S.; Yoshihara, K.; Shiokawa, T.; Jinno, M.; Yokoyama, Y.; Ikeda, S., Photoelectron spectroscopy of cyclohexane, cyclopentane, and some related compounds, Chem. Lett., 1973, 1237. [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]

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]

Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v., Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [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