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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, NIST Free Links, 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 - H.Y. Afeefy, J.F. Liebman, and S.E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-218.5 ± 0.59kJ/molCmWiberg, Crocker, et al., 1991ALS
Deltafgas-217.1 ± 0.50kJ/molCmChao and Zwolinski, 1976ALS
Deltafgas-217.5 ± 0.67kJ/molEqkBuckley and Herington, 1965ALS
Deltafgas-216.4kJ/molCmPennington and Kobe, 1957ALS
Quantity Value Units Method Reference Comment
Deltacgas-1821.4 ± 0.84kJ/molCcbMiles and Hunt, 1941Corresponding «DELTA»fgas = -216.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
51.73100.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
56.18150.
61.20200.
71.09273.15
75.02 ± 0.11298.15
75.32300.
92.06400.
108.08500.
122.20600.
134.43700.
145.00800.
154.15900.
162.091000.
168.961100.
174.921200.
180.091300.
184.581400.
188.491500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
80.58 ± 0.81332.6Chao 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
80.96 ± 0.81334.
81.50 ± 0.16338.2
83.35 ± 0.83347.8
83.39 ± 0.83348.
87.03 ± 0.87363.
87.19 ± 0.17371.2
87.53 ± 0.88372.3
89.24 ± 0.89378.
91.84 ± 0.92393.
92.93 ± 0.19405.2
94.18 ± 0.94408.
93.30410.
96.8 ± 1.9422.6
99.4 ± 2.0428.
100.5 ± 2.0438.
98.66 ± 0.20439.2

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, NIST Free Links, 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 - H.Y. Afeefy, J.F. Liebman, and S.E. Stein
DH - E.S. Domalski and E.D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-249.4 ± 0.63kJ/molCmWiberg, Crocker, et al., 1991ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1772.kJ/molCcbGuinchant, 1918Corresponding «DELTA»fliquid = -267. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1804.2kJ/molCcbEmery and Benedict, 1911Corresponding «DELTA»fliquid = -233.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid200.4J/mol*KN/AKelley, 1929DH
liquid200.0J/mol*KN/AParks, Kelley, et al., 1929Extrapolation below 90 K, 54.0 J/mol*K. Revision of previous data.; DH
liquid220.5J/mol*KN/AParks and Kelley, 1928Extrapolation below 70 K, 60.04 J/mol*K.; DH
liquid217.6J/mol*KN/AParks and Kelley, 1925Extrapolation below 90 K, 71.63 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
125.45298.15Malhotra 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
123.80298.15Costas, Yao, et al., 1989DH
126.6298.15Petrov, Peshekhodov, et al., 1989T = 258.15, 278.15, 298.15, 318.15 K.; DH
126.6298.15Al'per, Peshekhodov, et al., 1986DH
123.8298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
123.8298.15Costas and Patterson, 1985, 2DH
125.9298.15Saluja, Peacock, et al., 1979DH
129.7298.Deshpande and Bhatagadde, 1971T = 298 to 318 K.; DH
126.3293.Rastorguev and Ganiev, 1967T = 293 to 333 K.; DH
125.56298.2Low and Moelwyn-Hughes, 1962T = 253 to 308 K.; DH
128.24298.Staveley, Tupman, et al., 1955T = 288 to 323 K.; DH
128.4302.4Phillip, 1939DH
124.7298.Trew and Watkins, 1933DH
124.7298.Trew, 1932DH
124.68296.99Kelley, 1929T = 16 to 298 K. Value is unsmoothed experimental datum.; DH
124.3260.Mitsukuri and Hara, 1929T = 200 to 260 K.; DH
123.8298.4Parks and Kelley, 1928T = 70 to 289 K. Value is unsmoothed experimental datum.; DH
124.7289.4Parks and Kelley, 1925T = 70 to 290 K. Value is unsmoothed experimental datum.; DH
125.9293.2Williams and Daniels, 1925T = 20 to 40°C.; DH
121.3283.Bramley, 1916Mean value, 0 to 20°C.; DH
133.9298.von Reis, 1881T = 289 to 352 K.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
96.173.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, NIST Free Links, 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, M. Frenkel director
BS - R.L. Brown and S.E. Stein
AC - W.E. Acree, Jr., J.S. Chickos
ALS - H.Y. Afeefy, J.F. Liebman, and S.E. Stein
DH - E.S. Domalski and E.D. Hearing

Quantity Value Units Method Reference Comment
Tboil329.3 ± 0.3KAVGN/AAverage of 118 out of 130 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.7 ± 0.9KAVGN/AAverage of 12 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.barAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
rhoc4.63mol/lN/ACampbell and Chatterjee, 1969Uncertainty assigned by TRC = 0.05 mol/l; TRC
rhoc4.03mol/lN/ACampbell and Chatterjee, 1968Uncertainty assigned by TRC = 0.026 mol/l; TRC
rhoc4.79mol/lN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.17 mol/l; TRC
rhoc4.70mol/lN/ARosenbaum, 1951Uncertainty assigned by TRC = 0.02 mol/l; TRC
rhoc4.34mol/lN/AHerz and Neukirch, 1923Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap31.27kJ/molN/AMajer and Svoboda, 1985 
Deltavap31.3kJ/molN/AAmbrose, Ellender, et al., 1975AC
Deltavap29.7 ± 0.004kJ/molVMathews, 1926ALS

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
329.30.027Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
29.1329.3N/AMajer and Svoboda, 1985 
32.1308.N/ASoni, Ramjugernath, et al., 2008Based on data from 298. - 318. K.; AC
29.9344.AStephenson and Malanowski, 1987Based on data from 329. - 488. K.; AC
32.9228.AStephenson and Malanowski, 1987Based on data from 178. - 243. K.; AC
33.8254.AStephenson and Malanowski, 1987Based on data from 203. - 269. K.; AC
30.6338.AStephenson and Malanowski, 1987Based on data from 323. - 379. K.; AC
29.5389.AStephenson and Malanowski, 1987Based on data from 374. - 464. K.; AC
29.7472.AStephenson and Malanowski, 1987Based on data from 457. - 508. K.; AC
32.8274.AStephenson and Malanowski, 1987Based on data from 259. - 351. K. See also Ambrose, Sprake, et al., 1974 and Ambrose, Ellender, et al., 1975.; AC
32.7276.A,EBStephenson and Malanowski, 1987Based on data from 261. - 328. K. See also Boublík and Aim, 1972.; AC
31.9300.EBBaliah and Gnanasekaran, 1986Based on data from 285. - 329. K.; AC
26.1373.CDmitriev, Kachurina, et al., 1986AC
21.7423.CDmitriev, Kachurina, et al., 1986AC
15.3473.CDmitriev, Kachurina, et al., 1986AC
9.2498.CDmitriev, Kachurina, et al., 1986AC
31.8319.N/ACastellari, Francesconi, et al., 1984Based on data from 305. - 333. K.; AC
32.6285.N/ASokolov, Zhilina, et al., 1963Based on data from 278. - 293. K.; AC
31.1319.N/ABrown and Smith, 1957Based on data from 310. - 329. K.; AC
29.09338.CPennington and Kobe, 1957ALS
35.253.MGFelsing and Durban, 1926Based on data from 204. - 339. K.; AC
32.1293.MGFelsing and Durban, 1926Based on data from 204. - 339. K.; AC
30.7313.MGFelsing and Durban, 1926Based on data from 204. - 339. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
300. - 345.46.950.2826508.2Majer and Svoboda, 1985 

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
259.16 - 507.604.424481312.253-32.445Ambrose, Sprake, et al., 1974Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
5.715176.62Kelley, 1929DH
5.72176.6Domalski and Hearing, 1996AC
5.690177.6Parks and Kelley, 1928DH
4.770178.5Maass and Walbauer, 1925DH
5.690177.6Parks and Kelley, 1925DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
32.36176.62Kelley, 1929DH
32.0177.6Parks and Kelley, 1928DH
26.7178.5Maass and Walbauer, 1925DH
32.03177.6Parks 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, NIST Free Links, 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 - J.E. Bartmess
M - M. M. Meot-Ner (Mautner) and S. G. Lias
RCD - R.C. Dunbar
ALS - H.Y. Afeefy, J.F. Liebman, and S.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 bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar56. ± 6.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar76.1J/mol*KPHPMSSieck, 1985gas phase; M
Deltar82.0J/mol*KPHPMSFrench, Ikuta, et al., 1982gas phase; M
Deltar71.5J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Deltar82.4J/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
Deltar33.8 ± 0.84kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar30.5kJ/molTDAsHiraoka, Morise, et al., 1986gas phase; B
Deltar36.8 ± 1.3kJ/molTDAsSieck, 1985gas phase; B
Deltar34. ± 8.4kJ/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Deltar33. ± 8.4kJ/molTDAsFrench, Ikuta, et al., 1982gas phase; B

C3H7O+ + Acetone = (C3H7O+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar128.kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Deltar126.kJ/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar124.kJ/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Deltar132.kJ/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
Deltar126.kJ/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar118.J/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Deltar128.J/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar123.J/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Deltar129.J/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
Deltar127.J/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar93.3kJ/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+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar126.kJ/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
Deltar121.J/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
Deltar89.5kJ/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+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar130.kJ/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
Deltar128.J/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
Deltar91.6kJ/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+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar123.kJ/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
Deltar122.J/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
Deltar86.6kJ/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+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar119.kJ/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
Deltar121.J/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
Deltar83.3kJ/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
Deltar1543. ± 8.8kJ/molD-EABrinkman, Berger, et al., 1993gas phase; B
Deltar1544. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar1546. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar1538. ± 7.5kJ/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar1514. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar1516. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

C3H9Si+ + Acetone = (C3H9Si+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar188.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar123.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
131.468.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+) bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar131. ± 4.2kJ/molCIDTArmentrout and Rodgers, 2000RCD
Deltar129. ± 2.kJ/molHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Deltar102.kJ/molCIDTKlassen, Anderson, et al., 1996RCD
Deltar140. ± 0.8kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar87900.J/mol*KHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Deltar109.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
101.298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

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

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

Quantity Value Units Method Reference Comment
Deltar210. ± 7.1kJ/molCIDTChu, 2002RCD
Deltar64.9kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar100.J/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
Deltar33.kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

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

Quantity Value Units Method Reference Comment
Deltar199. ± 4.2kJ/molCIDTChu, 2002RCD
Deltar62.3kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar100.J/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
Deltar31.kJ/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
Deltar20.3 ± 0.04kJ/molCmWiberg, Morgan, et al., 1994liquid phase; ALS
Deltar20.43 ± 0.04kJ/molCmWiberg and Squires, 1979liquid phase; Heat of hydrolysis; ALS
Deltar20.433 ± 0.028kJ/molCmWiberg and Squires, 1979, 2liquid phase; solvent: Water; Hydrolysis; ALS
Deltar-16.5 ± 0.2kJ/molCmStern and Dorer, 1962liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 15.4 ± 0.2 kJ/mol; Heat of hydrolysis; ALS

C3H9Sn+ + Acetone = (C3H9Sn+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar156.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar129.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar88.7kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
Deltar42.3kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar100.J/mol*KN/AMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

CN- + Acetone = (CN- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar62. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar94.1J/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
Deltar33. ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

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

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

Quantity Value Units Method Reference Comment
Deltar43.5 ± 8.4kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KN/AHiraoka, Takimoto, et al., 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar16. ± 19.kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

Quantity Value Units Method Reference Comment
Deltar-68.74 ± 0.42kJ/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
Deltar-55.23kJ/molEqkBuckley and Herington, 1965gas phase; ALS
Deltar-55.40 ± 0.42kJ/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -56.1 ± 0.4 kJ/mol; At 355 °K; ALS

MeCO2 anion + Acetone = (MeCO2 anion bullet Acetone)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar65.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar91.6J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar38. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar48.1 ± 4.2kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar84.9J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar23. ± 9.2kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B

C6H5NO2- + Acetone = (C6H5NO2- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar59.41 ± 0.84kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.8 ± 1.7kJ/molTDAsSieck, 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar66.53 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar108.J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar34.3 ± 0.84kJ/molTDAsSieck, 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar162. ± 4.2kJ/molN/ARamond, Davico, et al., 2000gas phase; B
Deltar15. ± 9.2kJ/molTherBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

cyclopentadienide anion + Acetone = (cyclopentadienide anion bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar56.5 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar91.2J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar29. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

pyrrolide anion + Acetone = (pyrrolide anion bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar54.8 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar85.8J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar29. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar67.kJ/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar100.J/mol*KHPMSSunner, 1984gas phase; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
38.293.ES/HPMSBlades, Klassen, et al., 1995gas phase; M

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

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

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

Quantity Value Units Method Reference Comment
Deltar36.kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar71.1J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M

(C3H7O+ bullet Acetone) + Acetone = (C3H7O+ bullet 2Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar51.0kJ/molPHPMSHiraoka, Morise, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar96.2J/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase; M

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

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar45.2kJ/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar74.9J/mol*KPHPMSMeot-ner, 1988gas phase; M

CH6N+ + Acetone = (CH6N+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar100.kJ/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar97.1J/mol*KPHPMSMeot-Ner, 1984gas phase; M

C3H5O- + Acetone = (C3H5O- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar>108.4kJ/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B
Quantity Value Units Method Reference Comment
Deltar>82.42kJ/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B

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

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

Quantity Value Units Method Reference Comment
Deltar118.kJ/molHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M
Quantity Value Units Method Reference Comment
Deltar128.J/mol*KHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M

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

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

Quantity Value Units Method Reference Comment
Deltar172.kJ/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+) bullet Acetone)

By formula: K+ + C3H6O = (K+ bullet C3H6O)

Quantity Value Units Method Reference Comment
Deltar102.kJ/molCIDTKlassen, Anderson, et al., 1996RCD
Deltar110.kJ/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar100.J/mol*KHPMSSunner, 1984gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar86.6 ± 0.8kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar126.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar61.5 ± 0.8kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar114.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar105. ± 0.4kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar66.1kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar109.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar54.8kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar102.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ bullet Acetone) + Acetone = (NH4+ bullet 2Acetone)

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

Quantity Value Units Method Reference Comment
Deltar84.9kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar104.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar44.8kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar79.5J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar41.kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar68.6J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

NH4+ + Acetone = (NH4+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar118.kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar186.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

C2H7OS+ + Acetone = (C2H7OS+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar101.kJ/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar88.kJ/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KHPMSSunner, 1984gas phase; M

Isopropyl Alcohol = Hydrogen + Acetone

By formula: C3H8O = H2 + C3H6O

Quantity Value Units Method Reference Comment
Deltar55.23kJ/molEqkBuckley and Herington, 1965gas phase; ALS
Deltar56.543kJ/molEqkKolb and Burwell, 1945gas phase; ALS

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

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

Quantity Value Units Method Reference Comment
Deltar280. ± 20.kJ/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
Deltar31.1 ± 8.4kJ/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
Deltar-27. ± 0.4kJ/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
Deltar-27. ± 0.8kJ/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, NIST Free Links, 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: R. 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, NIST Free Links, 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 - E.P. Hunter and S.G. Lias
L - S.G. Lias

Data compiled as indicated in comments:
B - J.E. Bartmess
MM - M. Mautner
LBLHLM - S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, and W.G. Mallard
LLK - S.G. Lias, R.D. Levin, and S.A. Kafafi
RDSH - H.M. Rosenstock, K. Draxl, B.W. Steiner, and J.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)812.kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity782.1kJ/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 (kJ/mol) Reference Comment
>815.2Bouchoux, Buisson, et al., 2003MM
>814.3Bouchoux, Buisson, et al., 2003MM
>812.6 ± 0.2Bouchoux, Buisson, et al., 2003MM
811.5 ± 3.4Bouchoux and Salpin, 1999T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
811.5 ± 3.4Bouchoux and Salpin, 1999T = 298K; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
784.7Bouchoux, Buisson, et al., 2003MM
782.2Bouchoux, Buisson, et al., 2003MM
782.0 ± 0.2Bouchoux, Buisson, et al., 2003MM
782.1 ± 1.5Bouchoux and Salpin, 1999T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
782.1 ± 1.5Bouchoux 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
Deltar1543. ± 8.8kJ/molD-EABrinkman, Berger, et al., 1993gas phase; B
Deltar1544. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar1546. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar1538. ± 7.5kJ/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar1514. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar1516. ± 8.4kJ/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, NIST Free Links, 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 - R.C. Dunbar
M - M. M. Meot-Ner (Mautner) and S. G. Lias
B - J.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+) bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar160. ± 19.kJ/molRAKHo, Yang, et al., 1997RCD

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

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

Quantity Value Units Method Reference Comment
Deltar118.kJ/molHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M
Quantity Value Units Method Reference Comment
Deltar128.J/mol*KHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M

CH6N+ + Acetone = (CH6N+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar100.kJ/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar97.1J/mol*KPHPMSMeot-Ner, 1984gas phase; M

CN- + Acetone = (CN- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar62. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar94.1J/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
Deltar33. ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

C2H3O+ + Acetone = (C2H3O+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar52.3kJ/molPITrott, Blais, et al., 1978gas phase; M

MeCO2 anion + Acetone = (MeCO2 anion bullet Acetone)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar65.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar91.6J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar38. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

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

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar45.2kJ/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar74.9J/mol*KPHPMSMeot-ner, 1988gas phase; M

C2H7OS+ + Acetone = (C2H7OS+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar101.kJ/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M

C3H5O+ + Acetone = (C3H5O+ bullet Acetone)

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

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
35.295.FAMackay, Rakshit, et al., 1982gas phase; M

C3H5O- + Acetone = (C3H5O- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar>108.4kJ/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B
Quantity Value Units Method Reference Comment
Deltar>82.42kJ/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B

C3H6O+ + Acetone = (C3H6O+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar51.9kJ/molPITrott, Blais, et al., 1978gas phase; «DELTA»rH>; M

C3H7O+ + Acetone = (C3H7O+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar128.kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Deltar126.kJ/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar124.kJ/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Deltar132.kJ/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
Deltar126.kJ/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar118.J/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Deltar128.J/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar123.J/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Deltar129.J/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
Deltar127.J/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar93.3kJ/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+ bullet Acetone) + Acetone = (C3H7O+ bullet 2Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar51.0kJ/molPHPMSHiraoka, Morise, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar96.2J/mol*KPHPMSHiraoka, Morise, et al., 1986gas phase; M

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

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

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

Quantity Value Units Method Reference Comment
Deltar36.kJ/molPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar71.1J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M

C3H7O2+ + Acetone = (C3H7O2+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar126.kJ/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
Deltar121.J/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
Deltar89.5kJ/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+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar188.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar123.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

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

C3H9Sn+ + Acetone = (C3H9Sn+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar156.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar129.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar88.7kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

pyrrolide anion + Acetone = (pyrrolide anion bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar54.8 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar85.8J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar29. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar44.8kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar79.5J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C4H9O+ + Acetone = (C4H9O+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar130.kJ/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
Deltar128.J/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
Deltar91.6kJ/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+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar123.kJ/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
Deltar122.J/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
Deltar86.6kJ/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 bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar56.5 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar91.2J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar29. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar41.kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar68.6J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C5H11O+ + Acetone = (C5H11O+ bullet Acetone)

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

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

Quantity Value Units Method Reference Comment
Deltar119.kJ/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
Deltar121.J/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
Deltar83.3kJ/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- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar59.41 ± 0.84kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.8 ± 1.7kJ/molTDAsSieck, 1985gas phase; B

Chlorine anion + Acetone = (Chlorine anion bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar56. ± 6.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar76.1J/mol*KPHPMSSieck, 1985gas phase; M
Deltar82.0J/mol*KPHPMSFrench, Ikuta, et al., 1982gas phase; M
Deltar71.5J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Deltar82.4J/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
Deltar33.8 ± 0.84kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar30.5kJ/molTDAsHiraoka, Morise, et al., 1986gas phase; B
Deltar36.8 ± 1.3kJ/molTDAsSieck, 1985gas phase; B
Deltar34. ± 8.4kJ/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Deltar33. ± 8.4kJ/molTDAsFrench, Ikuta, et al., 1982gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar48.1 ± 4.2kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar84.9J/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar23. ± 9.2kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar43.5 ± 8.4kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KN/AHiraoka, Takimoto, et al., 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar16. ± 19.kJ/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B

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

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

Quantity Value Units Method Reference Comment
Deltar175. ± 14.kJ/molRAKLin, Chen, et al., 1997RCD

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

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

Quantity Value Units Method Reference Comment
Deltar199. ± 4.2kJ/molCIDTChu, 2002RCD
Deltar62.3kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar100.J/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
Deltar31.kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

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

Quantity Value Units Method Reference Comment
Deltar210. ± 7.1kJ/molCIDTChu, 2002RCD
Deltar64.9kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar100.J/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
Deltar33.kJ/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

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

Quantity Value Units Method Reference Comment
Deltar64. ± 2.kJ/molCIDTChu, 2002RCD

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

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

Quantity Value Units Method Reference Comment
Deltar61.1 ± 5.0kJ/molCIDTChu, 2002RCD

NH4+ + Acetone = (NH4+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar118.kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

(NH4+ bullet Acetone) + Acetone = (NH4+ bullet 2Acetone)

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

Quantity Value Units Method Reference Comment
Deltar84.9kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar104.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar66.1kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar109.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar54.8kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar102.J/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar42.3kJ/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar100.J/mol*KN/AMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

Iodide + Acetone = (Iodide bullet Acetone)

By formula: I- + C3H6O = (I- bullet C3H6O)

Quantity Value Units Method Reference Comment
Deltar50.2 ± 4.2kJ/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M

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

By formula: K+ + C3H6O = (K+ bullet C3H6O)

Quantity Value Units Method Reference Comment
Deltar102.kJ/molCIDTKlassen, Anderson, et al., 1996RCD
Deltar110.kJ/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar100.J/mol*KHPMSSunner, 1984gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar88.kJ/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KHPMSSunner, 1984gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar67.kJ/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar100.J/mol*KHPMSSunner, 1984gas phase; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
38.293.ES/HPMSBlades, Klassen, et al., 1995gas phase; M

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

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

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
25.293.ES/HPMSBlades, Klassen, et al., 1995gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar186.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

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

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

Quantity Value Units Method Reference Comment
Deltar280. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

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

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

Quantity Value Units Method Reference Comment
Deltar159. ± 14.kJ/molRAKLin, Chen, et al., 1997RCD

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

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

Quantity Value Units Method Reference Comment
Deltar172.kJ/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 bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar66.53 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar108.J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar34.3 ± 0.84kJ/molTDAsSieck, 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar131. ± 4.2kJ/molCIDTArmentrout and Rodgers, 2000RCD
Deltar129. ± 2.kJ/molHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Deltar102.kJ/molCIDTKlassen, Anderson, et al., 1996RCD
Deltar140. ± 0.8kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar87900.J/mol*KHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Deltar109.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
101.298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

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

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

Quantity Value Units Method Reference Comment
Deltar105. ± 0.4kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar86.6 ± 0.8kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar126.J/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar61.5 ± 0.8kJ/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar114.J/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, NIST Free Links, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spec Data Center, S.E. Stein, director

Data compiled by: P.M. Chu, F.R. Guenther, G.C. Rhoderick, and W.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, NIST Free Links, 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 Spec Data Center, S.E. Stein, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
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, NIST Free Links, 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: V. Talrose, E.B. Stern, A.A. Goncharova, N.A. Messineva, N.V. Trusova, M.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, NIST Free Links, 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: T. Shimanouchi

Symmetry:   C2nu     Symmetry Number sigma = 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. SF(«nu»13)
a1 2 CH3 s-str 2937  D 2937 S gas 2922 VS p liq. SF(«nu»14)
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. SF(«nu»16)
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: «nu»102
b1 13 CH3 d-str 3019  C 3018.5 S gas 3005.5 S dp liq. SF(«nu»1)
b1 14 CH3 s-str 2937  D 2937 S gas 2922 VS liq. SF(«nu»2)
b1 15 CH3 d-deform 1410  C 1410 S gas
b1 16 CH3 s-deform 1364  C 1363.5 VS gas SF(«nu»5)
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: «nu»102

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, NIST Free Links, 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 Spec Data Center, S.E. Stein, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1110.470.23Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-120.470.9Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-130.470.7Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-140.470.1Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-150.469.67Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-160.469.5Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-170.469.28Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-190.469.41Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-1110.470.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-150.470.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-170.469.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-190.469.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillarySE-30100.481.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-30110.484.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-3080.477.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-3090.478.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-54110.488.7Grigor'eva, Vasil'ev, et al., 198915. m/0.28 mm/2.5 «mu»m, Ar
CapillarySE-54130.488.2Grigor'eva, Vasil'ev, et al., 198915. m/0.28 mm/2.5 «mu»m, Ar
CapillarySE-54150.485.0Grigor'eva, Vasil'ev, et al., 198915. m/0.28 mm/2.5 «mu»m, Ar
CapillaryApiezon L + KF60.497.Svetlova, Samusenko, et al., 198630. m/0.25 mm/0.06 «mu»m
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 «mu»m, 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 «mu»m
CapillaryHP-Innowax50.835.0Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax70.837.5Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax90.840.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
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 «mu»m, 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 «mu»m, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryDB-Wax814.Tatsuka, Suekane, et al., 199060. m/0.25 mm/0.25 «mu»m, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryDB-Wax814.Tatsuka, Suekane, et al., 199060. m/0.25 mm/0.25 «mu»m, 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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5503.Insausti, Goñi, et al., 200550. m/0.32 mm/1.05 «mu»m, 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 «mu»m, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryPetrocol DH475.3Censullo, Jones, et al., 200350. m/0.25 mm/0.5 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, He, 40. C @ 2. min, 4. K/min; Tend: 280. C
CapillaryDB-1488.6Helmig, Klinger, et al., 199960. m/0.32 mm/1. «mu»m, -50. C @ 2. min, 6. K/min; Tend: 175. C
CapillaryDB-1471.Bartelt, 199730. m/0.32 mm/5. «mu»m, He, 35. C @ 1. min, 10. K/min; Tend: 270. C
CapillaryDB-1474.Helmig, Pollock, et al., 199630. m/0.25 mm/1. «mu»m, 6. K/min; Tstart: -50. C; Tend: 180. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1468.Place, Imhof, et al., 200360. m/0.32 mm/1. «mu»m, 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 «mu»m, 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 «mu»m, 35. C @ 4. min, 3. K/min; Tend: 203. C
CapillaryDB-Wax834.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. «mu»m, 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. «mu»m, 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 «mu»m, He, 40. C @ 5. min, 5. K/min; Tend: 240. C
CapillaryCarbowax821.3Censullo, Jones, et al., 200360. m/0.25 mm/0.5 «mu»m, 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 «mu»m, 35. C @ 5. min, 5. K/min, 240. C @ 5. min
CapillaryFFAP802.Ott, Fay, et al., 199730. m/0.25 mm/0.25 «mu»m, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
CapillarySupelcowax-10813.Chung and Cadwallader, 199360. m/0.25 mm/0.25 «mu»m, 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 «mu»m; 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
CapillaryDB-Wax808.Radovic, Careri, et al., 200130. m/0.25 mm/0.25 «mu»m; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryFFAP808.Yasuhara, 198750. m/0.25 mm/0.25 «mu»m, 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. «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS496.Leffingwell and Alford, 201160. m/0.32 mm/0.25 «mu»m, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryOV-101472.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 «mu»m, 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. «mu»m, 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. «mu»m, 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 «mu»m, He, 35. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryHP-5476.6Leffingwell and Alford, 200560. m/0.32 mm/0.25 «mu»m, 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. «mu»m, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
CapillaryDB-5500.Joffraud, Leroi, et al., 200160. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryBP-1487.Health Safety Executive, 200050. m/0.22 mm/0.75 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillaryDB-5509.Miyazaki, Plotto, et al., 201160. m/0.25 mm/1.00 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillarySqualane459.Chen, 2008Program: not specified
CapillarySLB-5MS471.Risticevic, Carasek, et al., 200810. m/0.18 mm/0.18 «mu»m, 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 «mu»m, 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 «mu»m, 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. «mu»m, 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. «mu»m, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C
CapillarySPB-1460.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillaryCP Sil 8 CB491.Weller and Wolf, 198940. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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. «mu»m, 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 «mu»m, Helium, 15. K/min; Tstart: 45. C; Tend: 220. C
CapillaryHP-Innowax841.Feng, Zhuang, et al., 201160. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
CapillaryDB-Wax810.Rizzolo, Cambiaghi, et al., 200560. m/0.53 mm/1. «mu»m, 50. C @ 10. min, 3. K/min; Tend: 180. C
CapillarySupelcowax-10827.Rochat and Chaintreau, 200560. m/0.53 mm/1. «mu»m, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillarySupelcowax-10827.Rochat and Chaintreau, 200560. m/0.53 mm/1. «mu»m, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillarySupelcowax-10828.Rochat and Chaintreau, 200560. m/0.53 mm/1. «mu»m, 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 «mu»m, 35. C @ 5. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax811.Tanaka, Yamauchi, et al., 200330. m/0.25 mm/0.25 «mu»m, 30. C @ 1. min, 4. K/min; Tend: 250. C
CapillaryDB-Wax816.Tanaka, Yamauchi, et al., 200330. m/0.25 mm/0.25 «mu»m, 30. C @ 1. min, 4. K/min; Tend: 250. C
CapillarySupelcowax-10820.Vichi, Castellote, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 40. C @ 10. min, 3. K/min; Tend: 200. C
CapillarySupelcowax-10816.Vichi, Pizzale, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 40. C @ 10. min, 3. K/min; Tend: 200. C
CapillaryHP-FFAP832.Wanakhachornkrai and Lertsiri, 200325. m/0.32 mm/0.5 «mu»m, He, 15. K/min; Tstart: 45. C; Tend: 220. C
CapillaryFFAP814.Lecanu, Ducruet, et al., 200230. m/0.32 mm/1. «mu»m, He, 35. C @ 3. min, 5. K/min; Tend: 240. C
CapillaryDB-Wax845.Umano, Hagi, et al., 200260. m/0.25 mm/0.25 «mu»m, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryDB-Wax798.Duque, Bonilla, et al., 200130. m/0.25 mm/0.25 «mu»m, Helium, 4. K/min, 220. C @ 30. min; Tstart: 25. C
CapillaryDB-Wax825.Wei, Mura, et al., 200160. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 200. C
CapillarySupelcowax-10814.Girard and Durance, 200060. m/0.25 mm/0.25 «mu»m, He, 35. C @ 10. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax823.Lee and Shibamoto, 200030. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillaryDB-Wax818.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryHP-Innowax845.Feng, Zhuang, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillarySOLGel-Wax814.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillaryDB-Wax775.Miyazaki, Plotto, et al., 201160. m/0.25 mm/0.50 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillarySupelcowax 10815.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillarySupelcowax-10847.Kourkoutas, Kandylis, et al., 200660. m/0.32 mm/0.25 «mu»m, 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 «mu»m; Program: 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min)
CapillarySupelcowax 10815.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 «mu»m, 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 «mu»m, Helium; Program: not specified
CapillarySupelcowax 10821.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 «mu»m, 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, NIST Free Links, 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
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Notes

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