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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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

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

Constant pressure heat capacity of gas

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

Constant pressure heat capacity of gas

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

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-59.60 ± 0.15kcal/molCmWiberg, Crocker, et al., 1991ALS
Quantity Value Units Method Reference Comment
Deltacliquid-423.4kcal/molCcbGuinchant, 1918Corresponding «DELTA»fliquid = -63.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-431.21kcal/molCcbEmery and Benedict, 1911Corresponding «DELTA»fliquid = -55.88 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid47.90cal/mol*KN/AKelley, 1929DH
liquid47.80cal/mol*KN/AParks, Kelley, et al., 1929Extrapolation below 90 K, 54.0 J/mol*K. Revision of previous data.; DH
liquid52.70cal/mol*KN/AParks and Kelley, 1928Extrapolation below 70 K, 60.04 J/mol*K.; DH
liquid52.01cal/mol*KN/AParks and Kelley, 1925Extrapolation below 90 K, 71.63 J/mol*K.; DH

Constant pressure heat capacity of liquid

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

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
23.173.Maass and Walbauer, 1925T = 93 to 173 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil329.3 ± 0.3KAVGN/AAverage of 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.atmAVGN/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
Deltavap7.474kcal/molN/AMajer and Svoboda, 1985 
Deltavap7.48kcal/molN/AAmbrose, Ellender, et al., 1975AC
Deltavap7.09 ± 0.001kcal/molVMathews, 1926ALS

Reduced pressure boiling point

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

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
300. - 345.11.220.2826508.2Majer and Svoboda, 1985 

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
259.16 - 507.604.418771312.253-32.445Ambrose, Sprake, et al., 1974Coefficents calculated by NIST from author's data.

Enthalpy of fusion

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

Entropy of fusion

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

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Reactions 1 to 50

Chlorine anion + Acetone = (Chlorine anion bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar14. ± 2.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar18.2cal/mol*KPHPMSSieck, 1985gas phase; M
Deltar19.6cal/mol*KPHPMSFrench, Ikuta, et al., 1982gas phase; M
Deltar17.1cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Deltar19.7cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Deltar8.08 ± 0.20kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar7.30kcal/molTDAsHiraoka, Morise, et al., 1986gas phase; B
Deltar8.80 ± 0.30kcal/molTDAsSieck, 1985gas phase; B
Deltar8.2 ± 2.0kcal/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Deltar7.9 ± 2.0kcal/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
Deltar30.7kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Deltar30.0kcal/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar29.6kcal/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Deltar31.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Deltar30.1kcal/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar28.2cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Deltar30.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar29.3cal/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Deltar30.9cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Deltar30.4cal/mol*KPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar22.3kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C3H7O2+ + Acetone = (C3H7O2+ 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
Deltar30.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar29.0cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar21.4kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O+ + Acetone = (C4H9O+ 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
Deltar31.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar30.6cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar21.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O+ + Acetone = (C4H9O+ 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
Deltar29.4kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar29.1cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar20.7kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C5H11O+ + Acetone = (C5H11O+ 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
Deltar28.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar29.0cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Deltar19.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C3H5O- + Hydrogen cation = Acetone

By formula: C3H5O- + H+ = C3H6O

Quantity Value Units Method Reference Comment
Deltar368.8 ± 2.1kcal/molD-EABrinkman, Berger, et al., 1993gas phase; B
Deltar369.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar369.6 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar367.6 ± 1.8kcal/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar361.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar362.4 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

C3H9Si+ + Acetone = (C3H9Si+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar45.0kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar29.4cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Quantity Value Units Method Reference Comment
Deltar31.2 ± 1.0kcal/molCIDTArmentrout and Rodgers, 2000RCD
Deltar30.8 ± 0.5kcal/molHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Deltar24.4kcal/molCIDTKlassen, Anderson, et al., 1996RCD
Deltar33.4 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar21000.cal/mol*KHPMSHoyau, Norrman, et al., 1999See 96KLA/AND?; RCD
Deltar26.1cal/mol*KHPMSGuo, Conklin, et al., 1989gas phase; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
24.1298.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
Deltar50.2 ± 1.7kcal/molCIDTChu, 2002RCD
Deltar15.5kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar25.cal/mol*KN/AEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar8.0kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

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

Quantity Value Units Method Reference Comment
Deltar47.5 ± 1.0kcal/molCIDTChu, 2002RCD
Deltar14.9kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar25.cal/mol*KN/AEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity Value Units Method Reference Comment
Deltar7.4kcal/molHPMSEl-Shall, Schriver, et al., 1989gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

By formula: H2O + C5H12O2 = 2CH4O + C3H6O

Quantity Value Units Method Reference Comment
Deltar4.86 ± 0.01kcal/molCmWiberg, Morgan, et al., 1994liquid phase; ALS
Deltar4.88 ± 0.01kcal/molCmWiberg and Squires, 1979liquid phase; Heat of hydrolysis; ALS
Deltar4.8836 ± 0.0067kcal/molCmWiberg and Squires, 1979, 2liquid phase; solvent: Water; Hydrolysis; ALS
Deltar-3.95 ± 0.05kcal/molCmStern and Dorer, 1962liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 3.69 ± 0.05 kcal/mol; Heat of hydrolysis; ALS

C3H9Sn+ + Acetone = (C3H9Sn+ bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar37.4kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar30.9cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar21.2kcal/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
Deltar10.1kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar24.0cal/mol*KN/AMeot-Ner (Mautner), Sieck, et al., 1996gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

CN- + Acetone = (CN- bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar14.7 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.5cal/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Deltar8.0 ± 2.3kcal/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
Deltar10.4 ± 2.0kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/AHiraoka, Takimoto, et al., 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar3.8 ± 4.5kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; Entropy estimated; B

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

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

MeCO2 anion + Acetone = (MeCO2 anion bullet Acetone)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar15.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar21.9cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar9.1 ± 1.0kcal/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
Deltar11.5 ± 1.0kcal/molTDAsHiraoka, Takimoto, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar20.3cal/mol*KPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar5.4 ± 2.2kcal/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
Deltar14.20 ± 0.20kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.40 ± 0.40kcal/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
Deltar15.90 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar25.9cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.20 ± 0.20kcal/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
Deltar38.6 ± 1.0kcal/molN/ARamond, Davico, et al., 2000gas phase; B
Deltar3.6 ± 2.2kcal/molTherBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

cyclopentadienide anion + Acetone = (cyclopentadienide anion bullet Acetone)

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

Quantity Value Units Method Reference Comment
Deltar13.5 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar21.8cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar7.0 ± 1.0kcal/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
Deltar13.1 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar20.5cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar7.0 ± 1.0kcal/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
Deltar16.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.cal/mol*KHPMSSunner, 1984gas phase; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
9.2293.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
Deltar8.5kcal/molPHPMSHiraoka, Takimoto, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar17.0cal/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
Deltar12.2kcal/molPHPMSHiraoka, Morise, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar23.0cal/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
Deltar10.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar17.9cal/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
Deltar24.0kcal/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar23.2cal/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>25.90kcal/molIMRBSheldon and Bowie, 1983gas phase; MeOH..F- + Me2CO ->; B
Quantity Value Units Method Reference Comment
Deltar>19.70kcal/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
Deltar28.3kcal/molHPMSBauschlicher, Bouchard, et al., 1991gas phase; laser desorption; M
Quantity Value Units Method Reference Comment
Deltar30.7cal/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
Deltar41.0kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

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

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

Quantity Value Units Method Reference Comment
Deltar24.4kcal/molCIDTKlassen, Anderson, et al., 1996RCD
Deltar26.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.cal/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
Deltar20.7 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar30.0cal/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
Deltar14.7 ± 0.2kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.3cal/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
Deltar25.2 ± 0.1kcal/molHPMSGuo, Conklin, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.6cal/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
Deltar15.8kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.0cal/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
Deltar13.1kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.4cal/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
Deltar20.3kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.9cal/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
Deltar10.7kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar19.0cal/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
Deltar9.8kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar16.4cal/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
Deltar28.3kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1996gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.4cal/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
Deltar44.5kcal/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
Deltar24.1kcal/molPHPMSLau, Saluja, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.5cal/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
Deltar21.kcal/molHPMSSunner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KHPMSSunner, 1984gas phase; M

Isopropyl Alcohol = Hydrogen + Acetone

By formula: C3H8O = H2 + C3H6O

Quantity Value Units Method Reference Comment
Deltar13.20kcal/molEqkBuckley and Herington, 1965gas phase; ALS
Deltar13.514kcal/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
Deltar67. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Hydrogen bromide + Bromoacetone = Acetone + Bromine

By formula: HBr + C3H5BrO = C3H6O + Br2

Quantity Value Units Method Reference Comment
Deltar7.4 ± 2.0kcal/molEqkKing, Golden, et al., 1971gas phase; Heat of bromination at 516-618 K; ALS

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

By formula: C2H2Cl2OS + C3H6O = C5H8Cl2O2S

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

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

By formula: C2H4OS + C3H6O = C5H10O2S

Quantity Value Units Method Reference Comment
Deltar-6.5 ± 0.2kcal/molEqkHorii, Kawamura, et al., 1972liquid phase; solvent: CD3COCD3; NMR; ALS

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Coblentz Society, Inc.

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

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, References, Notes

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

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

Spectrum

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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.


Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Takehiko 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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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]

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Operti, L.; Tews, E.C.; Freiser, B.S., Determination of Gas-Phase Ligand Binding Energies to Mg+ by FTMS Techniques, J. Am. Chem. Soc., 1988, 110, 12, 3847, https://doi.org/10.1021/ja00220a020 . [all data]

King, Golden, et al., 1971
King, K.D.; Golden, D.M.; Benson, S.W., Thermochemistry of the gas-phase equilibrium CH3COCH3 + Br2 = CH3COCH2Br + HBr. The enthalpy of formation of bromoacetone, J. Chem. Thermodyn., 1971, 3, 129-134. [all data]

Horii, Kawamura, et al., 1972
Horii, T.; Kawamura, S.; Tsurugi, J., A NMR study of the thioacetic acid-acetone mixture, Bull. Chem. Soc. Jpn., 1972, 45, 2200-2202. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

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