Acetone

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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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-52.23 ± 0.14kcal/molCmWiberg, Crocker, et al., 1991ALS
Δfgas-51.90 ± 0.12kcal/molCmChao and Zwolinski, 1976ALS
Δfgas-51.99 ± 0.16kcal/molEqkBuckley and Herington, 1965ALS
Δfgas-51.72kcal/molCmPennington and Kobe, 1957ALS
Quantity Value Units Method Reference Comment
Δcgas-435.32 ± 0.20kcal/molCcbMiles and Hunt, 1941Corresponding Δfgas = -51.78 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
12.36100.Chao J., 1986p=1 bar. Recommended values agree with results of statistical calculations [ Pennington R.E., 1957, Chao J., 1976] within 0.5-2.8 J/mol*K.; GT
13.43150.
14.63200.
16.99273.15
17.93 ± 0.026298.15
18.00300.
22.00400.
25.832500.
29.207600.
32.130700.
34.656800.
36.843900.
38.7401000.
40.3821100.
41.8071200.
43.0431300.
44.1161400.
45.0501500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
19.26 ± 0.19332.6Chao J., 1976Experimental data [ Vilcu R., 1975] differ substantially from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]). Please also see Bennewitz K., 1938, Collins B.T., 1949, Pennington R.E., 1957.; GT
19.35 ± 0.19334.
19.48 ± 0.038338.2
19.92 ± 0.20347.8
19.93 ± 0.20348.
20.80 ± 0.21363.
20.84 ± 0.041371.2
20.92 ± 0.21372.3
21.33 ± 0.21378.
21.95 ± 0.22393.
22.21 ± 0.045405.2
22.51 ± 0.22408.
22.30410.
23.13 ± 0.46422.6
23.76 ± 0.48428.
24.02 ± 0.48438.
23.58 ± 0.048439.2

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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
Δfliquid-59.60 ± 0.15kcal/molCmWiberg, Crocker, et al., 1991ALS
Quantity Value Units Method Reference Comment
Δcliquid-423.4kcal/molCcbGuinchant, 1918Corresponding Δfliquid = -63.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-431.21kcal/molCcbEmery and Benedict, 1911Corresponding Δfliquid = -55.88 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid47.90cal/mol*KN/AKelley, 1929DH
liquid47.80cal/mol*KN/AParks, Kelley, et al., 1929Extrapolation below 90 K, 54.0 J/mol*K. Revision of previous data.; DH
liquid52.70cal/mol*KN/AParks and Kelley, 1928Extrapolation below 70 K, 60.04 J/mol*K.; DH
liquid52.01cal/mol*KN/AParks and Kelley, 1925Extrapolation below 90 K, 71.63 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
29.983298.15Malhotra and Woolf, 1991T = 278 to 323 K. Cp(liq) = 1.337 + 2.7752x10-3(T/K) kJ/kg*K (278.15 to 323.15 K).; DH
29.589298.15Costas, Yao, et al., 1989DH
30.26298.15Petrov, Peshekhodov, et al., 1989T = 258.15, 278.15, 298.15, 318.15 K.; DH
30.26298.15Al'per, Peshekhodov, et al., 1986DH
29.59298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
29.59298.15Costas and Patterson, 1985, 2DH
30.09298.15Saluja, Peacock, et al., 1979DH
31.00298.Deshpande and Bhatagadde, 1971T = 298 to 318 K.; DH
30.19293.Rastorguev and Ganiev, 1967T = 293 to 333 K.; DH
30.010298.2Low and Moelwyn-Hughes, 1962T = 253 to 308 K.; DH
30.650298.Staveley, Tupman, et al., 1955T = 288 to 323 K.; DH
30.69302.4Phillip, 1939DH
29.80298.Trew and Watkins, 1933DH
29.80298.Trew, 1932DH
29.799296.99Kelley, 1929T = 16 to 298 K. Value is unsmoothed experimental datum.; DH
29.71260.Mitsukuri and Hara, 1929T = 200 to 260 K.; DH
29.59298.4Parks and Kelley, 1928T = 70 to 289 K. Value is unsmoothed experimental datum.; DH
29.80289.4Parks and Kelley, 1925T = 70 to 290 K. Value is unsmoothed experimental datum.; DH
30.09293.2Williams and Daniels, 1925T = 20 to 40°C.; DH
28.99283.Bramley, 1916Mean value, 0 to 20°C.; DH
32.00298.von Reis, 1881T = 289 to 352 K.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
23.173.Maass and Walbauer, 1925T = 93 to 173 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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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
Tboil329.3 ± 0.3KAVGN/AAverage of 117 out of 129 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.7 ± 0.9KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.5KN/AWilhoit, Chao, et al., 1985Uncertainty assigned by TRC = 0.3 K; TRC
Ttriple176.6KN/AKelley, 1929, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.15 K; deduced from appearance of a small maximum in heat capacity; TRC
Ttriple177.6KN/AParks and Kelley, 1928, 2Uncertainty assigned by TRC = 0.3 K; TRC
Ttriple177.6KN/AParks and Kelley, 1925, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc508. ± 2.KAVGN/AAverage of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Pc48. ± 4.atmAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ρc4.63mol/lN/ACampbell and Chatterjee, 1969Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc4.03mol/lN/ACampbell and Chatterjee, 1968Uncertainty assigned by TRC = 0.026 mol/l; TRC
ρc4.79mol/lN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.17 mol/l; TRC
ρc4.70mol/lN/ARosenbaum, 1951Uncertainty assigned by TRC = 0.02 mol/l; TRC
ρc4.34mol/lN/AHerz and Neukirch, 1923Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap7.474kcal/molN/AMajer and Svoboda, 1985 
Δvap7.48kcal/molN/AAmbrose, Ellender, et al., 1975AC
Δvap7.09 ± 0.001kcal/molVMathews, 1926ALS

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
329.30.026Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
6.96329.3N/AMajer and Svoboda, 1985 
7.67308.N/ASoni, Ramjugernath, et al., 2008Based on data from 298. to 318. K.; AC
7.15344.AStephenson and Malanowski, 1987Based on data from 329. to 488. K.; AC
7.86228.AStephenson and Malanowski, 1987Based on data from 178. to 243. K.; AC
8.08254.AStephenson and Malanowski, 1987Based on data from 203. to 269. K.; AC
7.31338.AStephenson and Malanowski, 1987Based on data from 323. to 379. K.; AC
7.05389.AStephenson and Malanowski, 1987Based on data from 374. to 464. K.; AC
7.10472.AStephenson and Malanowski, 1987Based on data from 457. to 508. K.; AC
7.84274.AStephenson and Malanowski, 1987Based on data from 259. to 351. K. See also Ambrose, Sprake, et al., 1974 and Ambrose, Ellender, et al., 1975.; AC
7.82276.A,EBStephenson and Malanowski, 1987Based on data from 261. to 328. K. See also Boublík and Aim, 1972.; AC
7.62300.EBBaliah and Gnanasekaran, 1986Based on data from 285. to 329. K.; AC
6.24373.CDmitriev, Kachurina, et al., 1986AC
5.19423.CDmitriev, Kachurina, et al., 1986AC
3.66473.CDmitriev, Kachurina, et al., 1986AC
2.2498.CDmitriev, Kachurina, et al., 1986AC
7.60319.N/ACastellari, Francesconi, et al., 1984Based on data from 305. to 333. K.; AC
7.79285.N/ASokolov, Zhilina, et al., 1963Based on data from 278. to 293. K.; AC
7.43319.N/ABrown and Smith, 1957Based on data from 310. to 329. K.; AC
6.952338.CPennington and Kobe, 1957ALS
8.4253.MGFelsing and Durban, 1926Based on data from 204. to 339. K.; AC
7.67293.MGFelsing and Durban, 1926Based on data from 204. to 339. K.; AC
7.34313.MGFelsing and Durban, 1926Based on data from 204. to 339. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) β Tc (K) Reference Comment
300. to 345.11.220.2826508.2Majer 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
259.16 to 507.604.418771312.253-32.445Ambrose, Sprake, et al., 1974Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.366176.62Kelley, 1929DH
1.37176.6Domalski and Hearing, 1996AC
1.360177.6Parks and Kelley, 1928DH
1.140178.5Maass and Walbauer, 1925DH
1.360177.6Parks and Kelley, 1925DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
7.734176.62Kelley, 1929DH
7.65177.6Parks and Kelley, 1928DH
6.38178.5Maass and Walbauer, 1925DH
7.655177.6Parks and Kelley, 1925DH

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
ALS - 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.

Reactions 1 to 50

Chlorine anion + Acetone = (Chlorine anion • Acetone)

By formula: Cl- + C3H6O = (Cl- • C3H6O)

Quantity Value Units Method Reference Comment
Δr14. ± 2.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr18.2cal/mol*KPHPMSSieck, 1985gas phase; M
Δr19.6cal/mol*KPHPMSFrench, Ikuta, et al., 1982gas phase; M
Δr17.1cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Δr19.7cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr8.08 ± 0.20kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr7.30kcal/molTDAsHiraoka, Morise, et al., 1986gas phase; B
Δr8.80 ± 0.30kcal/molTDAsSieck, 1985gas phase; B
Δr8.2 ± 2.0kcal/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Δr7.9 ± 2.0kcal/molTDAsFrench, Ikuta, et al., 1982gas phase; B

C3H7O+ + Acetone = (C3H7O+ • Acetone)

By formula: C3H7O+ + C3H6O = (C3H7O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.7kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Δr30.0kcal/molPHPMSSzulejko and McMahon, 1991gas phase; M
Δr29.6kcal/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr31.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δr30.1kcal/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr28.2cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Δr30.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Δr29.3cal/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr30.9cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δr30.4cal/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr22.3kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C3H7O2+ + Acetone = (C3H7O2+ • Acetone)

By formula: C3H7O2+ + C3H6O = (C3H7O2+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr29.0cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.4kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O+ + Acetone = (C4H9O+ • Acetone)

By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr31.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr30.6cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O+ + Acetone = (C4H9O+ • Acetone)

By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr29.4kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr29.1cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr20.7kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C5H11O+ + Acetone = (C5H11O+ • Acetone)

By formula: C5H11O+ + C3H6O = (C5H11O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr28.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr29.0cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr19.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C3H5O- + Hydrogen cation = Acetone

By formula: C3H5O- + H+ = C3H6O

Quantity Value Units Method Reference Comment
Δr368.8 ± 2.1kcal/molD-EABrinkman, Berger, et al., 1993gas phase; B
Δr369.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr369.6 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Δr367.6 ± 1.8kcal/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr361.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr362.4 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

C3H9Si+ + Acetone = (C3H9Si+ • Acetone)

By formula: C3H9Si+ + C3H6O = (C3H9Si+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr45.0kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr29.4cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
31.2468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Sodium ion (1+) + Acetone = (Sodium ion (1+) • Acetone)

By formula: Na+ + C3H6O = (Na+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr31.2 ± 1.0kcal/molCIDTArmentrout and Rodgers, 2000RCD
Δr30.8 ± 0.5kcal/molHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Δr24.4kcal/molCIDTKlassen, Anderson, et al., 1996RCD
Δr33.4 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr21000.cal/mol*KHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Δr26.1cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
24.1298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

(Copper ion (1+) • Acetone) + Acetone = (Copper ion (1+) • 2Acetone)

By formula: (Cu+ • C3H6O) + C3H6O = (Cu+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr50.2 ± 1.7kcal/molCIDTChu, 2002RCD
Δr15.5kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr25.cal/mol*KN/AEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr8.0kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

Copper ion (1+) + Acetone = (Copper ion (1+) • Acetone)

By formula: Cu+ + C3H6O = (Cu+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr47.5 ± 1.0kcal/molCIDTChu, 2002RCD
Δr14.9kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr25.cal/mol*KN/AEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr7.4kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

Water + Propane, 2,2-dimethoxy- = 2Methyl Alcohol + Acetone

By formula: H2O + C5H12O2 = 2CH4O + C3H6O

Quantity Value Units Method Reference Comment
Δr4.86 ± 0.01kcal/molCmWiberg, Morgan, et al., 1994liquid phase; ALS
Δr4.88 ± 0.01kcal/molCmWiberg and Squires, 1979liquid phase; Heat of hydrolysis; ALS
Δr4.8836 ± 0.0067kcal/molCmWiberg and Squires, 1979, 2liquid phase; solvent: Water; Hydrolysis; ALS
Δr-3.95 ± 0.05kcal/molCmStern and Dorer, 1962liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 3.69 ± 0.05 kcal/mol; Heat of hydrolysis; ALS

C3H9Sn+ + Acetone = (C3H9Sn+ • Acetone)

By formula: C3H9Sn+ + C3H6O = (C3H9Sn+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr37.4kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr30.9cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr21.2kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

(NH4+ • 4Acetone) + Acetone = (NH4+ • 5Acetone)

By formula: (H4N+ • 4C3H6O) + C3H6O = (H4N+ • 5C3H6O)

Quantity Value Units Method Reference Comment
Δr10.1kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr24.0cal/mol*KN/AMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.5215.PHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

CN- + Acetone = (CN- • Acetone)

By formula: CN- + C3H6O = (CN- • C3H6O)

Quantity Value Units Method Reference Comment
Δr14.7 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr8.0 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

(Chlorine anion • 2Acetone) + Acetone = (Chlorine anion • 3Acetone)

By formula: (Cl- • 2C3H6O) + C3H6O = (Cl- • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr10.4 ± 2.0kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/AHiraoka, Takimoto, et al., 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr3.8 ± 4.5kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

Quantity Value Units Method Reference Comment
Δr-16.43 ± 0.10kcal/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
Δr-13.20kcal/molEqkBuckley and Herington, 1965gas phase; ALS
Δr-13.24 ± 0.10kcal/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -13.4 ± 0.1 kcal/mol; At 355 °K; ALS

MeCO2 anion + Acetone = (MeCO2 anion • Acetone)

By formula: C2H3O2- + C3H6O = (C2H3O2- • C3H6O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Δr15.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.9cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr9.1 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

(Chlorine anion • Acetone) + Acetone = (Chlorine anion • 2Acetone)

By formula: (Cl- • C3H6O) + C3H6O = (Cl- • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr11.5 ± 1.0kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.3cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr5.4 ± 2.2kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B

C6H5NO2- + Acetone = (C6H5NO2- • Acetone)

By formula: C6H5NO2- + C3H6O = (C6H5NO2- • C3H6O)

Quantity Value Units Method Reference Comment
Δr14.20 ± 0.20kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr6.40 ± 0.40kcal/molTDAsSieck, 1985gas phase; B

Nitrogen oxide anion + Acetone = (Nitrogen oxide anion • Acetone)

By formula: NO2- + C3H6O = (NO2- • C3H6O)

Quantity Value Units Method Reference Comment
Δr15.90 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr25.9cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr8.20 ± 0.20kcal/molTDAsSieck, 1985gas phase; B

(CAS Reg. No. 15520-32-8 • 4294967295Acetone) + Acetone = CAS Reg. No. 15520-32-8

By formula: (CAS Reg. No. 15520-32-8 • 4294967295C3H6O) + C3H6O = CAS Reg. No. 15520-32-8

Quantity Value Units Method Reference Comment
Δr38.6 ± 1.0kcal/molN/ARamond, Davico, et al., 2000gas phase; B
Δr3.6 ± 2.2kcal/molTherBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

cyclopentadienide anion + Acetone = (cyclopentadienide anion • Acetone)

By formula: C5H5- + C3H6O = (C5H5- • C3H6O)

Quantity Value Units Method Reference Comment
Δr13.5 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.8cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr7.0 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

pyrrolide anion + Acetone = (pyrrolide anion • Acetone)

By formula: C4H4N- + C3H6O = (C4H4N- • C3H6O)

Quantity Value Units Method Reference Comment
Δr13.1 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.5cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr7.0 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

(Potassium ion (1+) • 2Acetone) + Acetone = (Potassium ion (1+) • 3Acetone)

By formula: (K+ • 2C3H6O) + C3H6O = (K+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr16.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr24.cal/mol*KHPMSSunner, 1984gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.2293.ES/HPMSBlades, Klassen, et al., 1995gas phase; M

(C3H7O+ • 2Acetone) + Acetone = (C3H7O+ • 3Acetone)

By formula: (C3H7O+ • 2C3H6O) + C3H6O = (C3H7O+ • 3C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr8.5kcal/molPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr17.0cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M

(C3H7O+ • Acetone) + Acetone = (C3H7O+ • 2Acetone)

By formula: (C3H7O+ • C3H6O) + C3H6O = (C3H7O+ • 2C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr12.2kcal/molPHPMSHiraoka, Morise, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr23.0cal/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase; M

(MeCO2 anion • Acetone) + Acetone = (MeCO2 anion • 2Acetone)

By formula: (C2H3O2- • C3H6O) + C3H6O = (C2H3O2- • 2C3H6O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Δr10.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr17.9cal/mol*KPHPMSMeot-ner, 1988gas phase; M

CH6N+ + Acetone = (CH6N+ • Acetone)

By formula: CH6N+ + C3H6O = (CH6N+ • C3H6O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Δr24.0kcal/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr23.2cal/mol*KPHPMSMeot-Ner, 1984gas phase; M

C3H5O- + Acetone = (C3H5O- • Acetone)

By formula: C3H5O- + C3H6O = (C3H5O- • C3H6O)

Quantity Value Units Method Reference Comment
Δr>25.90kcal/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B
Quantity Value Units Method Reference Comment
Δr>19.70kcal/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B

(Aluminum ion (1+) • Acetone) + Acetone = (Aluminum ion (1+) • 2Acetone)

By formula: (Al+ • C3H6O) + C3H6O = (Al+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr28.3kcal/molHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M
Quantity Value Units Method Reference Comment
Δr30.7cal/mol*KHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M

Nitric oxide anion + Acetone = (Nitric oxide anion • Acetone)

By formula: NO- + C3H6O = (NO- • C3H6O)

Quantity Value Units Method Reference Comment
Δr41.0kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Potassium ion (1+) + Acetone = (Potassium ion (1+) • Acetone)

By formula: K+ + C3H6O = (K+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr24.4kcal/molCIDTKlassen, Anderson, et al., 1996RCD
Δr26.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr24.cal/mol*KHPMSSunner, 1984gas phase; M

(Sodium ion (1+) • 2Acetone) + Acetone = (Sodium ion (1+) • 3Acetone)

By formula: (Na+ • 2C3H6O) + C3H6O = (Na+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr20.7 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr30.0cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

(Sodium ion (1+) • 3Acetone) + Acetone = (Sodium ion (1+) • 4Acetone)

By formula: (Na+ • 3C3H6O) + C3H6O = (Na+ • 4C3H6O)

Quantity Value Units Method Reference Comment
Δr14.7 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr27.3cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

(Sodium ion (1+) • Acetone) + Acetone = (Sodium ion (1+) • 2Acetone)

By formula: (Na+ • C3H6O) + C3H6O = (Na+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr25.2 ± 0.1kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr24.6cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

(NH4+ • 2Acetone) + Acetone = (NH4+ • 3Acetone)

By formula: (H4N+ • 2C3H6O) + C3H6O = (H4N+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr15.8kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr26.0cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ • 3Acetone) + Acetone = (NH4+ • 4Acetone)

By formula: (H4N+ • 3C3H6O) + C3H6O = (H4N+ • 4C3H6O)

Quantity Value Units Method Reference Comment
Δr13.1kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr24.4cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ • Acetone) + Acetone = (NH4+ • 2Acetone)

By formula: (H4N+ • C3H6O) + C3H6O = (H4N+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr20.3kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr24.9cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(pyrrolide anion • Acetone) + Acetone = (pyrrolide anion • 2Acetone)

By formula: (C4H4N- • C3H6O) + C3H6O = (C4H4N- • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr10.7kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr19.0cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

(cyclopentadienide anion • Acetone) + Acetone = (cyclopentadienide anion • 2Acetone)

By formula: (C5H5- • C3H6O) + C3H6O = (C5H5- • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr9.8kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr16.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

NH4+ + Acetone = (NH4+ • Acetone)

By formula: H4N+ + C3H6O = (H4N+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr28.3kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr26.4cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

Lithium ion (1+) + Acetone = (Lithium ion (1+) • Acetone)

By formula: Li+ + C3H6O = (Li+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr44.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

C2H7OS+ + Acetone = (C2H7OS+ • Acetone)

By formula: C2H7OS+ + C3H6O = (C2H7OS+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr24.1kcal/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr24.5cal/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M

(Potassium ion (1+) • Acetone) + Acetone = (Potassium ion (1+) • 2Acetone)

By formula: (K+ • C3H6O) + C3H6O = (K+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr21.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KHPMSSunner, 1984gas phase; M

Isopropyl Alcohol = Hydrogen + Acetone

By formula: C3H8O = H2 + C3H6O

Quantity Value Units Method Reference Comment
Δr13.20kcal/molEqkBuckley and Herington, 1965gas phase; ALS
Δr13.514kcal/molEqkKolb and Burwell, 1945gas phase; ALS

Magnesium ion (1+) + Acetone = (Magnesium ion (1+) • Acetone)

By formula: Mg+ + C3H6O = (Mg+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr67. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Hydrogen bromide + Bromoacetone = Acetone + Bromine

By formula: HBr + C3H5BrO = C3H6O + Br2

Quantity Value Units Method Reference Comment
Δr7.4 ± 2.0kcal/molEqkKing, Golden, et al., 1971gas phase; Heat of bromination at 516-618 K; ALS

Dichlorothiolacetic acid + Acetone = Ethanethioic acid, dichloro-, S-(1-hydroxy-1-methylethyl) ester

By formula: C2H2Cl2OS + C3H6O = C5H8Cl2O2S

Quantity Value Units Method Reference Comment
Δr-6.5 ± 0.1kcal/molEqkHorii, Kawamura, et al., 1972liquid phase; solvent: CD3COCD3; NMR; ALS

Thioacetic acid + Acetone = Ethanethioic acid, S-(1-hydroxy-1-methylethyl) ester

By formula: C2H4OS + C3H6O = C5H10O2S

Quantity Value Units Method Reference Comment
Δr-6.5 ± 0.2kcal/molEqkHorii, Kawamura, et al., 1972liquid phase; solvent: CD3COCD3; NMR; 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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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
30.4600.LN/A 
27.5300.MN/A 
27. MN/A 
23. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
32.5800.MN/A 
35.3800.MN/AThe data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong.
3.03300.XN/A 
26.4800.MN/A 
30. XN/AValue given here as quoted by missing citation.
25. MN/A 
25. XN/AValue given here as quoted by missing citation.
25. MButtery, Ling, et al., 1969 
22.5000.XN/A 
3.1 RN/A 
28. MN/A 
30. RN/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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
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 C3H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.703 ± 0.006eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)194.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity186.9kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.00152EFDDesfrancois, Abdoul-Carime, et al., 1994EA: 1.5 meV. Dipole-bound state.; B

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
>194.8Bouchoux, Buisson, et al., 2003MM
>194.6Bouchoux, Buisson, et al., 2003MM
>194.2 ± 0.05Bouchoux, Buisson, et al., 2003MM
194.0 ± 0.81Bouchoux and Salpin, 1999T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
194.0 ± 0.81Bouchoux and Salpin, 1999T = 298K; MM

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
187.5Bouchoux, Buisson, et al., 2003MM
187.0Bouchoux, Buisson, et al., 2003MM
186.9 ± 0.05Bouchoux, Buisson, et al., 2003MM
186.9 ± 0.36Bouchoux and Salpin, 1999T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
186.9 ± 0.36Bouchoux and Salpin, 1999T = 298K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
9.70PITraeger, McLouglin, et al., 1982LBLHLM
9.694 ± 0.006PITrott, Blais, et al., 1978LLK
9.68PIStaley, Wieting, et al., 1977LLK
9.709 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.71 ± 0.03EIMouvier and Hernandez, 1975LLK
9.71 ± 0.01PEMouvier and Hernandez, 1975LLK
9.71PETam, Yee, et al., 1974LLK
9.71SOgata, Kitayama, et al., 1974LLK
9.700 ± 0.001PIKnowles and Nicholson, 1974LLK
9.705SHuebner, Celotta, et al., 1973LLK
9.71 ± 0.01PIPotapov and Sorokin, 1972LLK
9.75 ± 0.025PEJohnstone and Mellon, 1972LLK
9.72PEBrundle, Robin, et al., 1972LLK
9.74EIJohnstone, Mellon, et al., 1971LLK
9.71 ± 0.01PECocksey, Eland, et al., 1971LLK
9.74 ± 0.03EIJohnstone, Mellon, et al., 1970RDSH
9.68PEDewar and Worley, 1969RDSH
9.71 ± 0.01PIPotapov, Filyugina, et al., 1968RDSH
9.7 ± 0.1EIDorman, 1965RDSH
9.68 ± 0.02PIMurad and Inghram, 1964RDSH
9.67PEAl-Joboury and Turner, 1964RDSH
9.71 ± 0.03PIVilesov, 1960RDSH
9.71 ± 0.03PIVilesov and Terenin, 1957RDSH
9.69 ± 0.01PIWatanabe, 1954RDSH
9.705SWatanabe, 1954RDSH
9.8PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
9.72PEKobayashi, 1978Vertical value; LLK
9.68PEBenoit and Harrison, 1977Vertical value; LLK
9.71 ± 0.02PEYoung and Cheng, 1976Vertical value; LLK
9.5PERao, 1975Vertical value; LLK
9.70PEKimura, Katsumata, et al., 1975Vertical value; LLK
9.709PEAue, Webb, et al., 1975Vertical value; LLK
9.71PEKelder, Cerfontain, et al., 1974Vertical value; LLK
9.72PEHentrich, Gunkel, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+15.61?PEPowis and Danby, 1979LLK
CH3+15.2?EIMajer, Olavesen, et al., 1971LLK
CH3+14.93?EIPotzinger and Bunau, 1969RDSH
CH3+15.36?EIHaney and Franklin, 1969RDSH
C2H2O+10.7 ± 0.1CH4EIShigorin, Filyugina, et al., 1966RDSH
C2H3+16.9?EIKanomata, 1961RDSH
C2H3O+10.38CH3PITraeger, McLouglin, et al., 1982LBLHLM
C2H3O+12.22CH3PEPowis and Danby, 1979LLK
C2H3O+10.52 ± 0.02CH3PITrott, Blais, et al., 1978LLK
C2H3O+10.36CH3PIStaley, Wieting, et al., 1977LLK
C2H3O+10.30CH3EIMouvier and Hernandez, 1975LLK
C2H3O+10.42 ± 0.03CH3PIPotapov and Sorokin, 1972LLK
C2H3O+10.28 ± 0.05CH3EIJohnstone and Mellon, 1972LLK
C2H3O+11.3CH3EIMajer, Olavesen, et al., 1971LLK
C2H3O+10.28CH3EIJohnstone, Mellon, et al., 1970RDSH
C2H3O+10.42CH3PIPotapov, Filyugina, et al., 1968RDSH
C2H3O+10.2 ± 0.1CH3EIDorman, 1965RDSH
C2H3O+10.37CH3PIMurad and Inghram, 1964, 2RDSH
C3H4O+15.2 ± 0.15H2EIShigorin, Filyugina, et al., 1966RDSH
C3H5O+13.1 ± 0.2HEIPotapov and Shigorin, 1966RDSH

De-protonation reactions

C3H5O- + Hydrogen cation = Acetone

By formula: C3H5O- + H+ = C3H6O

Quantity Value Units Method Reference Comment
Δr368.8 ± 2.1kcal/molD-EABrinkman, Berger, et al., 1993gas phase; B
Δr369.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr369.6 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Δr367.6 ± 1.8kcal/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr361.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr362.4 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

Ion clustering data

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), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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
B - John E. Bartmess

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

Silver ion (1+) + Acetone = (Silver ion (1+) • Acetone)

By formula: Ag+ + C3H6O = (Ag+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr38.2 ± 4.5kcal/molRAKHo, Yang, et al., 1997RCD

(Aluminum ion (1+) • Acetone) + Acetone = (Aluminum ion (1+) • 2Acetone)

By formula: (Al+ • C3H6O) + C3H6O = (Al+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr28.3kcal/molHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M
Quantity Value Units Method Reference Comment
Δr30.7cal/mol*KHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M

CH6N+ + Acetone = (CH6N+ • Acetone)

By formula: CH6N+ + C3H6O = (CH6N+ • C3H6O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Δr24.0kcal/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr23.2cal/mol*KPHPMSMeot-Ner, 1984gas phase; M

CN- + Acetone = (CN- • Acetone)

By formula: CN- + C3H6O = (CN- • C3H6O)

Quantity Value Units Method Reference Comment
Δr14.7 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr8.0 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

C2H3O+ + Acetone = (C2H3O+ • Acetone)

By formula: C2H3O+ + C3H6O = (C2H3O+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr12.5kcal/molPITrott, Blais, et al., 1978gas phase; M

MeCO2 anion + Acetone = (MeCO2 anion • Acetone)

By formula: C2H3O2- + C3H6O = (C2H3O2- • C3H6O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Δr15.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.9cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr9.1 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

(MeCO2 anion • Acetone) + Acetone = (MeCO2 anion • 2Acetone)

By formula: (C2H3O2- • C3H6O) + C3H6O = (C2H3O2- • 2C3H6O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Δr10.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr17.9cal/mol*KPHPMSMeot-ner, 1988gas phase; M

C2H7OS+ + Acetone = (C2H7OS+ • Acetone)

By formula: C2H7OS+ + C3H6O = (C2H7OS+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr24.1kcal/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr24.5cal/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M

C3H5O+ + Acetone = (C3H5O+ • Acetone)

By formula: C3H5O+ + C3H6O = (C3H5O+ • C3H6O)

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.3295.FAMackay, Rakshit, et al., 1982gas phase; M

C3H5O- + Acetone = (C3H5O- • Acetone)

By formula: C3H5O- + C3H6O = (C3H5O- • C3H6O)

Quantity Value Units Method Reference Comment
Δr>25.90kcal/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B
Quantity Value Units Method Reference Comment
Δr>19.70kcal/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B

C3H6O+ + Acetone = (C3H6O+ • Acetone)

By formula: C3H6O+ + C3H6O = (C3H6O+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr12.4kcal/molPITrott, Blais, et al., 1978gas phase; ΔrH>; M

C3H7O+ + Acetone = (C3H7O+ • Acetone)

By formula: C3H7O+ + C3H6O = (C3H7O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.7kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Δr30.0kcal/molPHPMSSzulejko and McMahon, 1991gas phase; M
Δr29.6kcal/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr31.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δr30.1kcal/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr28.2cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Δr30.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Δr29.3cal/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr30.9cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δr30.4cal/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr22.3kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

(C3H7O+ • Acetone) + Acetone = (C3H7O+ • 2Acetone)

By formula: (C3H7O+ • C3H6O) + C3H6O = (C3H7O+ • 2C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr12.2kcal/molPHPMSHiraoka, Morise, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr23.0cal/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase; M

(C3H7O+ • 2Acetone) + Acetone = (C3H7O+ • 3Acetone)

By formula: (C3H7O+ • 2C3H6O) + C3H6O = (C3H7O+ • 3C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr8.5kcal/molPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr17.0cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M

C3H7O2+ + Acetone = (C3H7O2+ • Acetone)

By formula: C3H7O2+ + C3H6O = (C3H7O2+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr29.0cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.4kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C3H9Si+ + Acetone = (C3H9Si+ • Acetone)

By formula: C3H9Si+ + C3H6O = (C3H9Si+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr45.0kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr29.4cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
31.2468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C3H9Sn+ + Acetone = (C3H9Sn+ • Acetone)

By formula: C3H9Sn+ + C3H6O = (C3H9Sn+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr37.4kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr30.9cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr21.2kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

pyrrolide anion + Acetone = (pyrrolide anion • Acetone)

By formula: C4H4N- + C3H6O = (C4H4N- • C3H6O)

Quantity Value Units Method Reference Comment
Δr13.1 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.5cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr7.0 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

(pyrrolide anion • Acetone) + Acetone = (pyrrolide anion • 2Acetone)

By formula: (C4H4N- • C3H6O) + C3H6O = (C4H4N- • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr10.7kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr19.0cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C4H9O+ + Acetone = (C4H9O+ • Acetone)

By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr31.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr30.6cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O+ + Acetone = (C4H9O+ • Acetone)

By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr29.4kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr29.1cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr20.7kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

cyclopentadienide anion + Acetone = (cyclopentadienide anion • Acetone)

By formula: C5H5- + C3H6O = (C5H5- • C3H6O)

Quantity Value Units Method Reference Comment
Δr13.5 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.8cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr7.0 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

(cyclopentadienide anion • Acetone) + Acetone = (cyclopentadienide anion • 2Acetone)

By formula: (C5H5- • C3H6O) + C3H6O = (C5H5- • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr9.8kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr16.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C5H11O+ + Acetone = (C5H11O+ • Acetone)

By formula: C5H11O+ + C3H6O = (C5H11O+ • C3H6O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr28.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr29.0cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr19.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C6H5NO2- + Acetone = (C6H5NO2- • Acetone)

By formula: C6H5NO2- + C3H6O = (C6H5NO2- • C3H6O)

Quantity Value Units Method Reference Comment
Δr14.20 ± 0.20kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr6.40 ± 0.40kcal/molTDAsSieck, 1985gas phase; B

Chlorine anion + Acetone = (Chlorine anion • Acetone)

By formula: Cl- + C3H6O = (Cl- • C3H6O)

Quantity Value Units Method Reference Comment
Δr14. ± 2.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr18.2cal/mol*KPHPMSSieck, 1985gas phase; M
Δr19.6cal/mol*KPHPMSFrench, Ikuta, et al., 1982gas phase; M
Δr17.1cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Δr19.7cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr8.08 ± 0.20kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr7.30kcal/molTDAsHiraoka, Morise, et al., 1986gas phase; B
Δr8.80 ± 0.30kcal/molTDAsSieck, 1985gas phase; B
Δr8.2 ± 2.0kcal/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Δr7.9 ± 2.0kcal/molTDAsFrench, Ikuta, et al., 1982gas phase; B

(Chlorine anion • Acetone) + Acetone = (Chlorine anion • 2Acetone)

By formula: (Cl- • C3H6O) + C3H6O = (Cl- • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr11.5 ± 1.0kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.3cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr5.4 ± 2.2kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B

(Chlorine anion • 2Acetone) + Acetone = (Chlorine anion • 3Acetone)

By formula: (Cl- • 2C3H6O) + C3H6O = (Cl- • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr10.4 ± 2.0kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/AHiraoka, Takimoto, et al., 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr3.8 ± 4.5kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B

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

By formula: Cr+ + C3H6O = (Cr+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr41.8 ± 3.3kcal/molRAKLin, Chen, et al., 1997RCD

Copper ion (1+) + Acetone = (Copper ion (1+) • Acetone)

By formula: Cu+ + C3H6O = (Cu+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr47.5 ± 1.0kcal/molCIDTChu, 2002RCD
Δr14.9kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr25.cal/mol*KN/AEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr7.4kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

(Copper ion (1+) • Acetone) + Acetone = (Copper ion (1+) • 2Acetone)

By formula: (Cu+ • C3H6O) + C3H6O = (Cu+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr50.2 ± 1.7kcal/molCIDTChu, 2002RCD
Δr15.5kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr25.cal/mol*KN/AEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Δr8.0kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

(Copper ion (1+) • 2Acetone) + Acetone = (Copper ion (1+) • 3Acetone)

By formula: (Cu+ • 2C3H6O) + C3H6O = (Cu+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr15.3 ± 0.5kcal/molCIDTChu, 2002RCD

(Copper ion (1+) • 3Acetone) + Acetone = (Copper ion (1+) • 4Acetone)

By formula: (Cu+ • 3C3H6O) + C3H6O = (Cu+ • 4C3H6O)

Quantity Value Units Method Reference Comment
Δr14.6 ± 1.2kcal/molCIDTChu, 2002RCD

NH4+ + Acetone = (NH4+ • Acetone)

By formula: H4N+ + C3H6O = (H4N+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr28.3kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr26.4cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ • Acetone) + Acetone = (NH4+ • 2Acetone)

By formula: (H4N+ • C3H6O) + C3H6O = (H4N+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr20.3kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr24.9cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ • 2Acetone) + Acetone = (NH4+ • 3Acetone)

By formula: (H4N+ • 2C3H6O) + C3H6O = (H4N+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr15.8kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr26.0cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ • 3Acetone) + Acetone = (NH4+ • 4Acetone)

By formula: (H4N+ • 3C3H6O) + C3H6O = (H4N+ • 4C3H6O)

Quantity Value Units Method Reference Comment
Δr13.1kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Δr24.4cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ • 4Acetone) + Acetone = (NH4+ • 5Acetone)

By formula: (H4N+ • 4C3H6O) + C3H6O = (H4N+ • 5C3H6O)

Quantity Value Units Method Reference Comment
Δr10.1kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr24.0cal/mol*KN/AMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.5215.PHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

Iodide + Acetone = (Iodide • Acetone)

By formula: I- + C3H6O = (I- • C3H6O)

Quantity Value Units Method Reference Comment
Δr12.0 ± 1.0kcal/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M

Potassium ion (1+) + Acetone = (Potassium ion (1+) • Acetone)

By formula: K+ + C3H6O = (K+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr24.4kcal/molCIDTKlassen, Anderson, et al., 1996RCD
Δr26.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr24.cal/mol*KHPMSSunner, 1984gas phase; M

(Potassium ion (1+) • Acetone) + Acetone = (Potassium ion (1+) • 2Acetone)

By formula: (K+ • C3H6O) + C3H6O = (K+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr21.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KHPMSSunner, 1984gas phase; M

(Potassium ion (1+) • 2Acetone) + Acetone = (Potassium ion (1+) • 3Acetone)

By formula: (K+ • 2C3H6O) + C3H6O = (K+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr16.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr24.cal/mol*KHPMSSunner, 1984gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.2293.ES/HPMSBlades, Klassen, et al., 1995gas phase; M

(Potassium ion (1+) • 3Acetone) + Acetone = (Potassium ion (1+) • 4Acetone)

By formula: (K+ • 3C3H6O) + C3H6O = (K+ • 4C3H6O)

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.0293.ES/HPMSBlades, Klassen, et al., 1995gas phase; M

Lithium ion (1+) + Acetone = (Lithium ion (1+) • Acetone)

By formula: Li+ + C3H6O = (Li+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr44.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Magnesium ion (1+) + Acetone = (Magnesium ion (1+) • Acetone)

By formula: Mg+ + C3H6O = (Mg+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr67. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Manganese ion (1+) + Acetone = (Manganese ion (1+) • Acetone)

By formula: Mn+ + C3H6O = (Mn+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr38.0 ± 3.3kcal/molRAKLin, Chen, et al., 1997RCD

Nitric oxide anion + Acetone = (Nitric oxide anion • Acetone)

By formula: NO- + C3H6O = (NO- • C3H6O)

Quantity Value Units Method Reference Comment
Δr41.0kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Nitrogen oxide anion + Acetone = (Nitrogen oxide anion • Acetone)

By formula: NO2- + C3H6O = (NO2- • C3H6O)

Quantity Value Units Method Reference Comment
Δr15.90 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr25.9cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr8.20 ± 0.20kcal/molTDAsSieck, 1985gas phase; B

Sodium ion (1+) + Acetone = (Sodium ion (1+) • Acetone)

By formula: Na+ + C3H6O = (Na+ • C3H6O)

Quantity Value Units Method Reference Comment
Δr31.2 ± 1.0kcal/molCIDTArmentrout and Rodgers, 2000RCD
Δr30.8 ± 0.5kcal/molHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Δr24.4kcal/molCIDTKlassen, Anderson, et al., 1996RCD
Δr33.4 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr21000.cal/mol*KHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Δr26.1cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
24.1298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

(Sodium ion (1+) • Acetone) + Acetone = (Sodium ion (1+) • 2Acetone)

By formula: (Na+ • C3H6O) + C3H6O = (Na+ • 2C3H6O)

Quantity Value Units Method Reference Comment
Δr25.2 ± 0.1kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr24.6cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

(Sodium ion (1+) • 2Acetone) + Acetone = (Sodium ion (1+) • 3Acetone)

By formula: (Na+ • 2C3H6O) + C3H6O = (Na+ • 3C3H6O)

Quantity Value Units Method Reference Comment
Δr20.7 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr30.0cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

(Sodium ion (1+) • 3Acetone) + Acetone = (Sodium ion (1+) • 4Acetone)

By formula: (Na+ • 3C3H6O) + C3H6O = (Na+ • 4C3H6O)

Quantity Value Units Method Reference Comment
Δr14.7 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr27.3cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

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, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

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)

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, UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, 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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Mass 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, 1990.
NIST MS number 114413

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible 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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, 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 Bayliss and McRae, 1954
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. 2803
Instrument Beckman spectrophotometer
Melting point -94.8
Boiling point 56.0

Vibrational and/or electronic energy levels

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, 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: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH3 d-str 3019  C 3018.5 S gas 3005.5 S liq. SF13)
a1 2 CH3 s-str 2937  D 2937 S gas 2922 VS p liq. SF14)
a1 3 CO str 1731  C 1731 VS gas 1710.5 S p liq.
a1 4 CH3 d-deform 1435  C 1435 S gas 1430 S liq.
a1 5 CH3 s-deform 1364  C 1363.5 VS gas 1356 W liq. SF16)
a1 6 CH3 rock 1066  C 1066 M p liq.
a1 7 CC str 777  C 777 W gas 787 VS p liq.
a1 8 CCC deform 385  C 385 W gas 393 W dp liq.
a2 9 CH3 d-str 2963  E  ia CF
a2 10 CH3 d-deform 1426  E  ia CF
a2 11 CH3 rock 877  E  ia CF
a2 12 Torsion 105  D  ia CF, MW: ν102
b1 13 CH3 d-str 3019  C 3018.5 S gas 3005.5 S dp liq. SF1)
b1 14 CH3 s-str 2937  D 2937 S gas 2922 VS liq. SF2)
b1 15 CH3 d-deform 1410  C 1410 S gas
b1 16 CH3 s-deform 1364  C 1363.5 VS gas SF5)
b1 17 CC str 1216  C 1215.5 VS gas 1221 M dp liq.
b1 18 CH3 rock 891  C 891 M gas 902.5 W dp liq.
b1 19 CO ip-bend 530  C 530 S gas 531 M dp liq.
b2 20 CH3 d-str 2972  C 2972 S gas 2967 S liq.
b2 21 CH3 d-deform 1454  C 1454 S gas
b2 22 CH3 rock 1091  C 1090.5 M gas
b2 23 CO op-bend 484  C 484 W gas 493 W dp liq.
b2 24 Torsion 109  D 109 gas MW: ν102

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
iaInactive
pPolarized
dpDepolarized
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
MWTorsional Frequency calculated from microwave spectroscopic data.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

Gas Chromatography

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, Vibrational and/or electronic energy levels, 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1110.470.23Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-120.470.9Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-130.470.7Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-140.470.1Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-150.469.67Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-160.469.5Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-170.469.28Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-190.469.41Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-1110.470.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-150.470.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-170.469.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-190.469.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillarySE-30100.481.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-30110.484.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-3080.477.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-3090.478.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-54110.488.7Grigor'eva, Vasil'ev, et al., 198915. m/0.28 mm/2.5 μm, Ar
CapillarySE-54130.488.2Grigor'eva, Vasil'ev, et al., 198915. m/0.28 mm/2.5 μm, Ar
CapillarySE-54150.485.0Grigor'eva, Vasil'ev, et al., 198915. m/0.28 mm/2.5 μm, Ar
CapillaryApiezon L + KF60.497.Svetlova, Samusenko, et al., 198630. m/0.25 mm/0.06 μm
PackedSE-30100.475.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedSqualane50.437.Becerra, Sánchez, et al., 1982N2, Chromosorb W-AM; Column length: 6. m
PackedSqualane50.437.Becerra, Sánchez, et al., 1982N2, Chromosorb W-AM; Column length: 6. m
PackedPorapack Q200.450.Goebel, 1982N2
PackedSqualane100.443.5Gröbler and Bálizs, 1979Column length: 1. m
PackedSE-30150.465.Haken, Nguyen, et al., 1979Celatom AW silanized; Column length: 3.7 m
PackedApiezon L120.441.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.444.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L70.439.Bogoslovsky, Anvaer, et al., 1978 
PackedSE-30150.459.Haken, Ho, et al., 1975Column length: 3.7 m
PackedApiezon L100.443.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedDC-200100.472.Rohrschneider, 1966Column length: 4. m
PackedApiezon L100.450.Rohrschneider, 1966Column length: 5. m
PackedSE-3080.475.Viani, Müggler-Chavan, et al., 1965He, Chromosorb P; Column length: 6. m
PackedApiezon L130.450.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.447.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.439.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillarySE-54503.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPetrocol DH-100477.55Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
PackedSE-30510.Minyard, Tumlinson, et al., 1967He, Chromasorb W; Column length: 6.1 m; Program: 150C (10min) => 15C/min => 200C(16min) => 10C/min => 240C
PackedApiezon L470.Minyard, Tumlinson, et al., 1967N2, Gas Chrom P; Column length: 3.0 m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.843.5Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax50.835.0Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax70.837.5Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax90.840.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillarySupelcowax-1060.832.Castello, Vezzani, et al., 1991N2; Column length: 60. m; Column diameter: 0.75 mm
PackedCarbowax 20M75.847.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m
PackedCarbowax 20M100.785.Kevei and Kozma, 1976Chromosorb
PackedCarbowax 4000105.842.Minyard, Tumlinson, et al., 1967N2, GAS Chrom P; Column length: 10. m
PackedCarbowax 20M100.824.Rohrschneider, 1966Column length: 2. m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCBP-20821.Shimadzu, 200325. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax813.Umano, Hagi, et al., 1994He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax814.Tatsuka, Suekane, et al., 199060. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryDB-Wax814.Tatsuka, Suekane, et al., 199060. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryDB-Wax814.Tatsuka, Suekane, et al., 199060. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryCarbowax 20M820.Nishimura, Yamaguchi, et al., 19892. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryDB-Wax818.Umano, Shoji, et al., 1986N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C

Kovats' RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPEG-20M794.Slizhov and Gavrilenko, 2001He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryHP-5503.Insausti, Goñi, et al., 200550. m/0.32 mm/1.05 μm, He, 35. C @ 15. min, 8. K/min, 220. C @ 5. min
CapillaryCP-Sil 8CB-MS500.Bruna, Hierro, et al., 200360. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryPetrocol DH475.3Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryCP Sil 5 CB481.Pino, Almora, et al., 200360. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryCP Sil 5 CB481.Pino, Marbot, et al., 200230. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 2. K/min, 280. C @ 40. min
CapillaryCP Sil 8 CB500.Elmore, Mottram, et al., 200060. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C
CapillaryDB-1488.6Helmig, Klinger, et al., 199960. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; Tend: 175. C
CapillaryDB-1471.Bartelt, 199730. m/0.32 mm/5. μm, He, 35. C @ 1. min, 10. K/min; Tend: 270. C
CapillaryDB-1474.Helmig, Pollock, et al., 199630. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C

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

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Column type Active phase I Reference Comment
CapillaryDB-1468.Place, Imhof, et al., 200360. m/0.32 mm/1. μm, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min)
PackedSE-30466.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax809.Mahattanatawee K., Perez-Cacho P.R., et al., 200730. m/0.32 mm/0.5 μm, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryCP-Wax 52CB813.Alasalvar, Taylor, et al., 200560. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; Tend: 203. C
CapillaryDB-Wax834.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
CapillaryDB-Wax842.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
CapillaryDB-Wax814.Rega, Fournier, et al., 200430. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min; Tend: 240. C
CapillaryCarbowax821.3Censullo, Jones, et al., 200360. m/0.25 mm/0.5 μm, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min
CapillaryDB-Wax814.Rega, Fournier, et al., 200330. m/0.32 mm/0.5 μm, 35. C @ 5. min, 5. K/min, 240. C @ 5. min
CapillaryFFAP802.Ott, Fay, et al., 199730. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
CapillarySupelcowax-10813.Chung and Cadwallader, 199360. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 195. C @ 40. min
CapillaryDB-Wax818.Umano, Hagi, et al., 1992He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryCarbowax 20M811.Chen and Ho, 1988He, 1.5 K/min, 225. C @ 80. min; Column length: 60. m; Column diameter: 0.32 mm; Tstart: 50. C
CapillaryCarbowax 20M816.Chen, Kuo, et al., 1982He, 50. C @ 10. min, 1. K/min; Tend: 160. C
PackedCarbowax 20M822.van den Dool and Kratz, 1963Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-10813.Bianchi, Cantoni, et al., 200730. m/0.25 mm/0.25 μm; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 220C(1min)
CapillarySupelcowax-10814.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-10819.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-10813.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-10812.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryCP-Wax 52CB830.Verzera, Ziino, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
CapillaryDB-Wax808.Radovic, Careri, et al., 200130. m/0.25 mm/0.25 μm; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryFFAP808.Yasuhara, 198750. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone100.471.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.480.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.472.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.473.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryDB-160.472.Shimadzu, 2003, 260. m/0.32 mm/1. μm, He
CapillaryOV-160.470.Amboni, Junkes, et al., 2002 
PackedSynachrom150.466.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.468.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedDC-400150.466.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB479.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
CapillaryHP-5 MS500.Kotowska, Zalikowski, et al., 201230. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min
CapillaryVF-5 MS496.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS496.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryOV-101472.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
Capillary5 % Phenyl methyl siloxane502.Ramirez R. and Cava R., 200730. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary5 % Phenyl methyl siloxane502.Ramirez R. and Cava R., 200730. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
CapillaryHP-5487.Isidorov, Purzynska, et al., 200630. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryHP-5476.6Leffingwell and Alford, 200560. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
Capillary5 % Phenyl methyl siloxane503.Ramírez, Estévez, et al., 20040. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
CapillaryDB-5500.Joffraud, Leroi, et al., 200160. m/0.32 mm/1. μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryBP-1487.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillarySE-30+Igepal474.Shibamoto and Jennings, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C
CapillarySE-30+Igepal474.Shibamoto and Jennings, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5 MS500.Kotowska, Zalikowski, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-5509.Miyazaki, Plotto, et al., 201160. m/0.25 mm/1.00 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
CapillaryHP-5512.Pugliese, Sirtori, et al., 200950. m/0.32 mm/1.05 μm, Helium; Program: not specified
CapillarySqualane459.Chen, 2008Program: not specified
CapillarySLB-5MS471.Risticevic, Carasek, et al., 200810. m/0.18 mm/0.18 μm, Helium; Program: not specified
CapillaryMethyl Silicone450.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone476.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryBPX-5501.Duflos, Moine, et al., 200560. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 5C/min => 100C => 20C/min => 280C (5min)
CapillaryHP-1470.Junkes, Amboni, et al., 2004Program: not specified
CapillaryPolydimethyl siloxane470.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone450.N/AProgram: not specified
CapillaryPolydimethyl siloxane497.Spanier, Shahidi, et al., 2001Program: not specified
CapillaryPolydimethyl siloxanes472.Zenkevich, 2001Program: not specified
CapillaryDB-5500.Dittmann and Nitz, 2000Program: not specified
CapillarySPB-1460.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes473.Zenkevich and Chupalov, 1996Program: not specified
CapillaryPolydimethyl siloxanes473.Zenkevich and Chupalov, 1996Program: not specified
CapillaryMethyl Silicone473.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryDB-1465.Schuberth, 199430. m/0.25 mm/1. μm, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C
CapillarySPB-1460.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-1469.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryCP Sil 8 CB491.Weller and Wolf, 198940. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
Capillarymethyl silicone oil with 5% Igepal474.Schultz, Flath, et al., 1988Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillarymethyl silicone oil with 5% Igepal484.Schultz, Flath, et al., 1988Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
CapillaryDB-1468.Takeoka, Flath, et al., 198830. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
CapillaryOV-1469.Ramsey and Flanagan, 1982Program: not specified
CapillarySE-30478.Heydanek and McGorrin, 1981He; Column length: 50. m; Column diameter: 0.5 mm; Program: -10C (8min) => 12C/min => 26C => 3C/min => 170C (30min)

Normal alkane RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-Wax60.834.Shimadzu, 2003, 250. m/0.32 mm/1. μm, He

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-FFAP832.Wanakhachornkrai and Lertsiri, 999925. m/0.32 mm/0.50 μm, Helium, 15. K/min; Tstart: 45. C; Tend: 220. C
CapillaryHP-Innowax841.Feng, Zhuang, et al., 201160. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 3. K/min, 220. C @ 5. min
CapillaryDB-Wax821.Ganeko, Shoda, et al., 20084. K/min; Column length: 60. m; Column diameter: 0.35 mm; Tstart: 40. C; Tend: 200. C
CapillaryCP-Wax 52CB812.Povolo, Contarini, et al., 200760. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
CapillaryCP-Wax 52CB811.Povolo, Contarini, et al., 200760. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
CapillaryCP-Wax 52CB823.Povolo, Contarini, et al., 200760. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
CapillaryCP-Wax 52CB820.Povolo, Contarini, et al., 200760. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
CapillaryDB-Wax810.Rizzolo, Cambiaghi, et al., 200560. m/0.53 mm/1. μm, 50. C @ 10. min, 3. K/min; Tend: 180. C
CapillarySupelcowax-10827.Rochat and Chaintreau, 200560. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillarySupelcowax-10827.Rochat and Chaintreau, 200560. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillarySupelcowax-10828.Rochat and Chaintreau, 200560. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillaryDB-Wax825.Chida, Sone, et al., 200460. m/0.25 mm/0.5 μm, 35. C @ 5. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax811.Tanaka, Yamauchi, et al., 200330. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; Tend: 250. C
CapillaryDB-Wax816.Tanaka, Yamauchi, et al., 200330. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; Tend: 250. C
CapillarySupelcowax-10820.Vichi, Castellote, et al., 200330. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C
CapillarySupelcowax-10816.Vichi, Pizzale, et al., 200330. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C
CapillaryHP-FFAP832.Wanakhachornkrai and Lertsiri, 200325. m/0.32 mm/0.5 μm, He, 15. K/min; Tstart: 45. C; Tend: 220. C
CapillaryFFAP814.Lecanu, Ducruet, et al., 200230. m/0.32 mm/1. μm, He, 35. C @ 3. min, 5. K/min; Tend: 240. C
CapillaryDB-Wax845.Umano, Hagi, et al., 200260. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryDB-Wax798.Duque, Bonilla, et al., 200130. m/0.25 mm/0.25 μm, Helium, 4. K/min, 220. C @ 30. min; Tstart: 25. C
CapillaryDB-Wax825.Wei, Mura, et al., 200160. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 200. C
CapillarySupelcowax-10814.Girard and Durance, 200060. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax823.Lee and Shibamoto, 200030. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C
CapillaryDB-Wax821.Tamura, Boonbumrung, et al., 2000Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax846.Umano, Hagi, et al., 200060. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryDB-Wax805.Iwatsuki, Mizota, et al., 19994. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C
CapillaryDB-Wax820.Umano, Nakahara, et al., 199960. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryCarbowax 20M810.Anker, Jurs, et al., 19902. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C
CapillaryCarbowax 20M810.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M822.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M810.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M822.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M854.Labropoulos, Palmer, et al., 1982Helium, 10. K/min; Column length: 31. m; Column diameter: 0.50 mm; Tstart: 40. C; Tend: 200. C
PackedCarbowax 20M816.Tsao, 1969Helium, Chromosorb P HMDS, 5. K/min; Column length: 2. m; Tstart: 40. C; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax800.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax818.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-Innowax845.Feng, Zhuang, et al., 201160. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillarySOLGel-Wax814.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax814.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax775.Miyazaki, Plotto, et al., 201160. m/0.25 mm/0.50 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
CapillaryCP-Wax 52 CB821.Povolo, Cabassi, et al., 2011Program: not specified
CapillaryHP-Innowax841.Cajka, Riddellova, et al., 201030. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (1 min) 5 oC/min -> 170 0C 10 0C/min -> 260 0C (1 min)
CapillaryDB-Wax836.Kadar, Juan-Borras, et al., 201060. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 190 0C (11 min) 8 0C/min -> 220 0C (8 min)
CapillarySupelko CO Wax816.Vekiari, Orepoulou, et al., 201060. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min)
CapillarySupelko CO Wax813.Vekiari, Orepoulou, et al., 201060. m/0.32 mm/0.25 μm, Helium; Program: not specified
CapillarySupelcowax 10815.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillarySupelcowax-10814.Berard, Bianchi, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-10819.Berard, Bianchi, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
CapillaryHP-Innowax788.Viegas and Bassoli, 200760. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min)
CapillaryHP-Innowax823.Viegas and Bassoli, 200760. m/0.32 mm/0.25 μm, Helium; Program: not specified
CapillarySupelcowax-10847.Kourkoutas, Kandylis, et al., 200660. m/0.32 mm/0.25 μm, He; Program: 35C(3min) => 5C/min => 110C => 10C/min => 240C (10min)
CapillaryInnowax835.Junkes, Amboni, et al., 2004Program: not specified
CapillaryCarbowax 20M810.Vinogradov, 2004Program: not specified
CapillaryCP-Wax 52CB824.Muresan, Eillebrecht, et al., 200050. m/0.32 mm/1.2 μm; Program: 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min)
CapillarySupelcowax 10815.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min)
CapillarySupelcowax 10820.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillarySupelcowax 10821.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryPolyethylene Glycol820.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryDB-Wax816.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 20M810.Shibamoto, 1987Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.847.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M819.Ramsey and Flanagan, 1982Program: not specified
CapillaryPolyethylene Glycol810.MacLeod and Pieris, 1981Program: 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, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

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

Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M., Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups, J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]

Chao and Zwolinski, 1976
Chao, J.; Zwolinski, B.J., Ideal gas thermodynamic properties of propanone and 2-butanone, J. Phys. Chem. Ref. Data, 1976, 5, 319-328. [all data]

Buckley and Herington, 1965
Buckley, E.; Herington, E.F.G., Equilibria in some secondary alcohol + hydrogen + ketone systems, Trans. Faraday Soc., 1965, 61, 1618-1625. [all data]

Pennington and Kobe, 1957
Pennington, R.E.; Kobe, K.A., The thermodynamic properties of acetone, J. Am. Chem. Soc., 1957, 79, 300-305. [all data]

Miles and Hunt, 1941
Miles, C.B.; Hunt, H., Heats of combustion. I. The heat of combustion of acetone, J. Phys. Chem., 1941, 45, 1346-1359. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Pennington R.E., 1957
Pennington R.E., The thermodynamic properties of acetone, J. Am. Chem. Soc., 1957, 79, 300-305. [all data]

Chao J., 1976
Chao J., Ideal gas thermodynamic properties of propanone and 2-butanone, J. Phys. Chem. Ref. Data, 1976, 5, 319-328. [all data]

Vilcu R., 1975
Vilcu R., Determination of heat capacities of some alcohols and ketones in vapor phase, Rev. Roum. Chim., 1975, 20, 603-609. [all data]

Kabo G.J., 1995
Kabo G.J., Thermodynamic properties, conformation, and phase transitions of cyclopentanol, J. Chem. Thermodyn., 1995, 27, 953-967. [all data]

Bennewitz K., 1938
Bennewitz K., Molar heats of vapor organic compounds, Z. Phys. Chem. (Leipzig), 1938, B39, 126-144. [all data]

Collins B.T., 1949
Collins B.T., The heat capacity of organic vapors. VI. Acetone, J. Am. Chem. Soc., 1949, 71, 2929-2930. [all data]

Guinchant, 1918
Guinchant, M.J., Etude sur la fonction acide dans les derives metheniques et methiniques, Ann. Chem., 1918, 10, 30-84. [all data]

Emery and Benedict, 1911
Emery, A.G.; Benedict, F.G., The heat of combustion of compounds of physiological importance, Am. J. Physiol., 1911, 28, 301-307. [all data]

Kelley, 1929
Kelley, K.K., The heats capacities of isopropyl alcohol and acetone from 16 to 298 °K and the corresponding entropies and free energies, J. Am. Chem. Soc., 1929, 51, 1145-1150. [all data]

Parks, Kelley, et al., 1929
Parks, G.S.; Kelley, K.K.; Huffman, H.M., Thermal data on organic compounds. V. A revision of the entropies and free energies of nineteen organic compounds, J. Am. Chem. Soc., 1929, 51, 1969-1973. [all data]

Parks and Kelley, 1928
Parks, G.S.; Kelley, K.K., The application of the third law of thermodynamics to some organic reactions, J. Phys. Chem., 1928, 32, 734-750. [all data]

Parks and Kelley, 1925
Parks, G.S.; Kelley, K.K., Thermal data on organic compounds. II. The heat capacities of five organic compounds. The entropies and free energies of some homologous series of aliphatic compounds, J. Am. Chem. Soc., 1925, 47, 2089-2097. [all data]

Malhotra and Woolf, 1991
Malhotra, R.; Woolf, L.A., Thermodynamic properties of propanone (acetone) at temperatures from 278 K to 323 K and pressures up to 400 Mpa, J. Chem. Thermodynam., 1991, 23, 867-876. [all data]

Costas, Yao, et al., 1989
Costas, M.; Yao, Z.; Patterson, D., Complex formation and self-association in ternary mixtures, J. Chem. Soc., Faraday Trans., 1989, 1 85(8), 2211-2227. [all data]

Petrov, Peshekhodov, et al., 1989
Petrov, A.N.; Peshekhodov, P.B.; Al'per, G.A., Heat capacity of non-aqueous solutions of non-electrolyts with N,N-dimethylformamide as a base, Sbornik Nauch. Trud., Termodin. Rast. neelect., Ivanovo, Inst. nevod. rast., 1989, Akad. [all data]

Al'per, Peshekhodov, et al., 1986
Al'per, G.A.; Peshekhodov, P.B.; Nikiforov, M.Yu.; Petrov, A.N.; Krestov, G.A., Specific heats and features of the intermolecular interactions in the system chloroform-acetone, Zhur. Obshchei Khim., 1986, 56(8), 1688-1691. [all data]

Costas and Patterson, 1985
Costas, M.; Patterson, D., Heat capacities of water + organic-solvent mixtures, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 2381-2398. [all data]

Costas and Patterson, 1985, 2
Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [all data]

Saluja, Peacock, et al., 1979
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Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

MacLeod and Pieris, 1981
MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 1981, 29, 6, 1262-1264, https://doi.org/10.1021/jf00108a040 . [all data]


Notes

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