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

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

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

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

Constant pressure heat capacity of gas

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

Constant pressure heat capacity of gas

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

Condensed phase thermochemistry data

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

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

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

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

Constant pressure heat capacity of liquid

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

Constant pressure heat capacity of solid

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

Phase change data

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

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

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

Quantity Value Units Method Reference Comment
Tboil329.3 ± 0.3KAVGN/AAverage of 117 out of 129 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.7 ± 0.9KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.5KN/AWilhoit, Chao, et al., 1985Uncertainty assigned by TRC = 0.3 K; TRC
Ttriple176.6KN/AKelley, 1929, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.15 K; deduced from appearance of a small maximum in heat capacity; TRC
Ttriple177.6KN/AParks and Kelley, 1928, 2Uncertainty assigned by TRC = 0.3 K; TRC
Ttriple177.6KN/AParks and Kelley, 1925, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc508. ± 2.KAVGN/AAverage of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Pc48. ± 4.atmAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ρc4.63mol/lN/ACampbell and Chatterjee, 1969Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc4.03mol/lN/ACampbell and Chatterjee, 1968Uncertainty assigned by TRC = 0.026 mol/l; TRC
ρc4.79mol/lN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.17 mol/l; TRC
ρc4.70mol/lN/ARosenbaum, 1951Uncertainty assigned by TRC = 0.02 mol/l; TRC
ρc4.34mol/lN/AHerz and Neukirch, 1923Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap7.474kcal/molN/AMajer and Svoboda, 1985 
Δvap7.48kcal/molN/AAmbrose, Ellender, et al., 1975AC
Δvap7.09 ± 0.001kcal/molVMathews, 1926ALS

Reduced pressure boiling point

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

Enthalpy of vaporization

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

Enthalpy of vaporization

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

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

Antoine Equation Parameters

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

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

Enthalpy of fusion

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

Entropy of fusion

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

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


Reaction thermochemistry data

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

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

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

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

Reactions 1 to 50

Chlorine anion + Acetone = (Chlorine anion • Acetone)

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

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

C3H7O+ + Acetone = (C3H7O+ • Acetone)

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

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

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

C3H7O2+ + Acetone = (C3H7O2+ • Acetone)

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

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

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

C4H9O+ + Acetone = (C4H9O+ • Acetone)

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

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

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

C4H9O+ + Acetone = (C4H9O+ • Acetone)

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

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

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

C5H11O+ + Acetone = (C5H11O+ • Acetone)

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

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

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

C3H5O- + Hydrogen cation = Acetone

By formula: C3H5O- + H+ = C3H6O

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

C3H9Si+ + Acetone = (C3H9Si+ • Acetone)

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

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

Free energy of reaction

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

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

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

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

Free energy of reaction

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

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

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

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

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

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

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

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

By formula: H2O + C5H12O2 = 2CH4O + C3H6O

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

C3H9Sn+ + Acetone = (C3H9Sn+ • Acetone)

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

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

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

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

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

Free energy of reaction

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

CN- + Acetone = (CN- • Acetone)

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

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

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

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

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

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

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

MeCO2 anion + Acetone = (MeCO2 anion • Acetone)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

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

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

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

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

C6H5NO2- + Acetone = (C6H5NO2- • Acetone)

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

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

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

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

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

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

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

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

cyclopentadienide anion + Acetone = (cyclopentadienide anion • Acetone)

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

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

pyrrolide anion + Acetone = (pyrrolide anion • Acetone)

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

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

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

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

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

Free energy of reaction

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

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

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

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

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

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

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

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

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

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

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

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

CH6N+ + Acetone = (CH6N+ • Acetone)

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

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

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

C3H5O- + Acetone = (C3H5O- • Acetone)

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

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

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

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

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

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

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

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

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

By formula: K+ + C3H6O = (K+ • C3H6O)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

NH4+ + Acetone = (NH4+ • Acetone)

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

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

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

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

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

C2H7OS+ + Acetone = (C2H7OS+ • Acetone)

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

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

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

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

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

Isopropyl Alcohol = Hydrogen + Acetone

By formula: C3H8O = H2 + C3H6O

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

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

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

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

Hydrogen bromide + Bromoacetone = Acetone + Bromine

By formula: HBr + C3H5BrO = C3H6O + Br2

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

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

By formula: C2H2Cl2OS + C3H6O = C5H8Cl2O2S

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

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

By formula: C2H4OS + C3H6O = C5H10O2S

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

Henry's Law data

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

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
30.4600.LN/A 
27.5300.MN/A 
27. MN/A 
23. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
32.5800.MN/A 
35.3800.MN/AThe data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong.
3.03300.XN/A 
26.4800.MN/A 
30. XN/AValue given here as quoted by missing citation.
25. MN/A 
25. XN/AValue given here as quoted by missing citation.
25. MButtery, Ling, et al., 1969 
22.5000.XN/A 
3.1 RN/A 
28. MN/A 
30. RN/A 

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Mass spectrum (electron ionization), UV/Visible spectrum, 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)

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

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

Spectrum

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Additional Data

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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

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

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

Data compiled by: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 2


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

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

Source: Shimanouchi, 1972

Notes

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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

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

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

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

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

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

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

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

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

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

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

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

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

Saluja, Peacock, et al., 1979
Saluja, P.P.S.; Peacock, L.A.; Fuchs, R., Enthalpies of interaction of aliphatic ketones with polar and nonpolar solvents, J. Am. Chem. Soc., 1979, 101, 1958-1962. [all data]

Deshpande and Bhatagadde, 1971
Deshpande, D.D.; Bhatagadde, L.G., Heat capacities at constant volume, free volumes, and rotational freedom in some liquids, Aust. J. Chem., 1971, 24, 1817-1822. [all data]

Rastorguev and Ganiev, 1967
Rastorguev, Yu.L.; Ganiev, Yu.A., Study of the heat capacity of selected solvents, Izv. Vyssh. Uchebn. Zaved. Neft Gaz. 10, 1967, No.1, 79-82. [all data]

Low and Moelwyn-Hughes, 1962
Low, D.I.R.; Moelwyn-Hughes, E.A., The heat capacities of acetone, methyl iodide and mixtures thereof in the liquid state, Proc. Roy. Soc. (London), 1962, A267, 384-394. [all data]

Staveley, Tupman, et al., 1955
Staveley, L.A.K.; Tupman, W.I.; Hart, K.R., Some thermodynamice properties of the systems benzene + ethylene dichloride, benzene + carbon tetrachloride, acetone + chloroform, and acetone + carbon disulphide, Trans. Faraday Soc., 1955, 51, 323-342. [all data]

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

Trew and Watkins, 1933
Trew, V.C.G.; Watkins, G.M.C., Some physical properties of mixtures of certain organic liquids, Trans. Faraday Soc., 1933, 29, 1310-1318. [all data]

Trew, 1932
Trew, V.C.G., Physical properties of mixtures of acetone and bromoform, Trans. Faraday Soc., 1932, 28, 509-514. [all data]

Mitsukuri and Hara, 1929
Mitsukuri, S.; Hara, K., Specific heats of acetone, methyl-, ethyl-, and n-propyl-alcohols at low temperatures, Bull. Chem. Soc. Japan, 1929, 4, 77-81. [all data]

Williams and Daniels, 1925
Williams, J.W.; Daniels, F., The specific heats of binary mixtures, J. Am. Chem. Soc., 1925, 47, 1490-1503. [all data]

Bramley, 1916
Bramley, A., The study of binary mixtures. Part IV. Heats of reaction and specific heats, J. Chem. Soc. (London), 1916, 109, 496-515. [all data]

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

Maass and Walbauer, 1925
Maass, O.; Walbauer, L.J., The specific heats and latent heats of fusion of ice and of several organic compounds, J. Am. Chem. Soc., 1925, 47, 1-9. [all data]

Wilhoit, Chao, et al., 1985
Wilhoit, R.C.; Chao, J.; Hall, K.R., Thermodynamic Properties of Key Organic Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases, J. Phys. Chem. Ref. Data, 1985, 14, 1. [all data]

Kelley, 1929, 2
Kelley, K.K., The heat capacities of isopropyl alcohol and acetone from 16 to 298 K and the corresponding entropies and free energies, J. Am. Chem. Soc., 1929, 51, 1145-51. [all data]

Parks and Kelley, 1928, 2
Parks, G.S.; Kelley, K.K., The application of the third law of thermodynamics to some organic reactions, J. Phys. Chem., 1928, 32, 734-50. [all data]

Parks and Kelley, 1925, 2
Parks, G.S.; Kelley, K.K., Thermal Data on Organic Compounds II. The Heat Capacities of Five Organic Compounds. The Entropies and Free Energies of Some Homologous Series of Aliphatic Compounds, J. Am. Chem. Soc., 1925, 47, 2089-97. [all data]

Campbell and Chatterjee, 1969
Campbell, A.N.; Chatterjee, R.M., The critical constants and orthobaric densities of acetone, chloroform benzene, and carbon tetrachloride, Can. J. Chem., 1969, 47, 3893-8. [all data]

Campbell and Chatterjee, 1968
Campbell, A.N.; Chatterjee, R.M., Orthobaric Data of Certain Pure Liquids in the Neighborhood of the Critical Point, Can. J. Chem., 1968, 46, 575-81. [all data]

Kobe, Crawford, et al., 1955
Kobe, K.A.; Crawford, H.R.; Stephenson, R.W., Critical Properties and Vapor Pressures of Some Ketones, Ind. Eng. Chem., 1955, 47, 1767-72. [all data]

Rosenbaum, 1951
Rosenbaum, M., , M.S. Thesis, Univ. Tex., Austin, TX, 1951. [all data]

Herz and Neukirch, 1923
Herz, W.; Neukirch, E., On Knowldge of the Critical State, Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1923, 104, 433-50. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Ambrose, Ellender, et al., 1975
Ambrose, D.; Ellender, J.H.; Lees, E.B.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones, The Journal of Chemical Thermodynamics, 1975, 7, 5, 453-472, https://doi.org/10.1016/0021-9614(75)90275-X . [all data]

Mathews, 1926
Mathews, J.H., The accurate measurement of heats of vaporization of liquids, J. Am. Chem. Soc., 1926, 48, 562-576. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Soni, Ramjugernath, et al., 2008
Soni, Minal; Ramjugernath, Deresh; Raal, J. David, Vapor--Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone, J. Chem. Eng. Data, 2008, 53, 3, 745-749, https://doi.org/10.1021/je7005924 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Ambrose, Sprake, et al., 1974
Ambrose, D.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XXXIII. The vapour pressure of acetone, The Journal of Chemical Thermodynamics, 1974, 6, 7, 693-700, https://doi.org/10.1016/0021-9614(74)90119-0 . [all data]

Boublík and Aim, 1972
Boublík, T.; Aim, K., Heats of vaporization of simple non-spherical molecule compounds, Collect. Czech. Chem. Commun., 1972, 37, 11, 3513-3521, https://doi.org/10.1135/cccc19723513 . [all data]

Baliah and Gnanasekaran, 1986
Baliah, V.; Gnanasekaran, K., Search for hydrogen bonding in thiophenols through heats of vaporization measurements, Indian J. Chem., Sect A, 1986, 25, 7, 673. [all data]

Dmitriev, Kachurina, et al., 1986
Dmitriev, Yu.G.; Kachurina, N.S.; Wang, C.H.; Kochubei, V.V., Thermochemical properties of complex glycidol esters, Vestn. L'vov. Politekh. Inst., 1986, 201, 29. [all data]

Castellari, Francesconi, et al., 1984
Castellari, Carlo; Francesconi, Romolo; Comelli, Fabio; Ottani, Stefano, Vapor-liquid equilibria in binary systems containing 1,3-dioxolane at isobaric conditions. 6. Binary mixtures of 1,3-dioxolane with acetone, J. Chem. Eng. Data, 1984, 29, 3, 283-284, https://doi.org/10.1021/je00037a016 . [all data]

Sokolov, Zhilina, et al., 1963
Sokolov, V.V.; Zhilina, L.P.; Mischenko, K.P., Zh. Prikl. Khim. (Leningrad), 1963, 36, 750. [all data]

Brown and Smith, 1957
Brown, I.; Smith, F., Liquid-vapour equilibria viii. The systems acetoke +benzene and acetone +carbon tetrachloride at 45«65533»C, Aust. J. Chem., 1957, 10, 4, 423-621, https://doi.org/10.1071/CH9570423 . [all data]

Felsing and Durban, 1926
Felsing, W.A.; Durban, S.A., THE VAPOR PRESSURES, DENSITIES, AND SOME DERIVED QUANTITIES FOR ACETONE, J. Am. Chem. Soc., 1926, 48, 11, 2885-2893, https://doi.org/10.1021/ja01690a020 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Sieck, 1985
Sieck, L.W., Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure., J. Phys. Chem., 1985, 89, 25, 5552, https://doi.org/10.1021/j100271a049 . [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Hiraoka, Takimoto, et al., 1986
Hiraoka, K.; Takimoto, H.; Morise, K.; Shoda, T.; Nakamura, S., Ion-Molecule Reactions in Gaseous Acetone, Bull. Chem. Soc. Japan, 1986, 59, 7, 2247, https://doi.org/10.1246/bcsj.59.2247 . [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Bofdanov and McMahon, 2002
Bofdanov, B.; McMahon, T.B., Structures, Thermochemistry, and Infrared Spectra of Chloride Ion-Fluorinated Acetone Complexes and Neutral Fluorinated Acetones in the Gas Phase: Experiment and Theory, Int. J. Mass Spectrom., 2002, 219, 3, 593-613, https://doi.org/10.1016/S1387-3806(02)00745-5 . [all data]

Hiraoka, Morise, et al., 1986
Hiraoka, K.; Morise, K.; Nishijima, T.; Nakamura, S.; Nakazato, M.; Ohkuma, K., Gas Phase Ion Equilibria Studies of Protons and Chloride Ions in Propanol and Acetone, Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 99, https://doi.org/10.1016/0168-1176(86)87071-9 . [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Meot-Ner (Mautner) and Sieck, 1991
Meot-Ner (Mautner), M.; Sieck, L.W., Proton affinity ladders from variable-temperature equilibrium measurements. 1. A reevaluation of the upper proton affinity range, J. Am. Chem. Soc., 1991, 113, 12, 4448, https://doi.org/10.1021/ja00012a012 . [all data]

Szulejko and McMahon, 1991
Szulejko, J.E.; McMahon, T.B., A Pulsed Electron Beam, Variable Temperature, High Pressure Mass Spectrometric Reevaluation of the Proton Affinity Difference Between 2-Methylpropene and Ammonia, Int. J. Mass Spectrom. Ion Proc., 1991, 109, 279, https://doi.org/10.1016/0168-1176(91)85109-Y . [all data]

Hiraoka and Takimoto, 1986
Hiraoka, K.; Takimoto, H., Gas-Phase Stabilities of Symmetric Proton-Held Dimer Cations, J. Phys. Chem., 1986, 90, 22, 5910, https://doi.org/10.1021/j100280a090 . [all data]

Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B., Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements, J. Am. Chem. Soc., 1982, 104, 23, 6255, https://doi.org/10.1021/ja00387a016 . [all data]

Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Keesee and Castleman, 1986
Keesee, R.G.; Castleman, A.W., Jr., Thermochemical data on Ggs-phase ion-molecule association and clustering reactions, J. Phys. Chem. Ref. Data, 1986, 15, 1011. [all data]

Lau, Saluja, et al., 1980
Lau, Y.K.; Saluja, P.P.S.; Kebarle, P., The Proton in Dimethyl Sulfoxide and Acetone. Results from Gas - Phase Ion Equilibria Involving (Me2SO)nH+ and (Me2CO)nH+, J. Am. Chem. Soc., 1980, 102, 25, 7429, https://doi.org/10.1021/ja00545a004 . [all data]

Brinkman, Berger, et al., 1993
Brinkman, E.A.; Berger, S.; Marks, J.; Brauman, J.I., Molecular Rotation and the Observation of Dipole-Bound States of Anions, J. Chem. Phys., 1993, 99, 10, 7586, https://doi.org/10.1063/1.465688 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Muftakhov, Vasil'ev, et al., 1999
Muftakhov, M.V.; Vasil'ev, Y.V.; Mazunov, V.A., Determination of electron affinity of carbonyl radicals by means of negative ion mass spectrometry, Rapid Commun. Mass Spectrom., 1999, 13, 12, 1104-1108, https://doi.org/10.1002/(SICI)1097-0231(19990630)13:12<1104::AID-RCM619>3.0.CO;2-C . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Armentrout and Rodgers, 2000
Armentrout, P.B.; Rodgers, M.T., An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and ab Initio Theory, J. Phys. Chem A, 2000, 104, 11, 2238, https://doi.org/10.1021/jp991716n . [all data]

Hoyau, Norrman, et al., 1999
Hoyau, S.; Norrman, K.; McMahon, T.B.; Ohanessian, G., A Quantitative Basis for a Scale of Na+ Affinities of Organic and Small Biological Molecules in the Gas Phase, J. Am. Chem. Soc., 1999, 121, 38, 8864, https://doi.org/10.1021/ja9841198 . [all data]

Klassen, Anderson, et al., 1996
Klassen, J.S.; Anderson, S.G.; Blades, A.T.; Kebarle, P., Reaction Enthalpies for M+L = M+ + L, Where M+ = Na+ and K+ and L = Acetamide, N-Methylacetamide, N,N-Dimethylacetamide, Glycine, and Glycylglycine, from Determinations of the Collision-Induced Dissociation Thresholds, J. Phys. Chem., 1996, 100, 33, 14218, https://doi.org/10.1021/jp9608382 . [all data]

Guo, Conklin, et al., 1989
Guo, B.C.; Conklin, B.J.; Castleman, A.W., Thermochemical Properties of Ion Complexes Na+(M)n in the Gas Phase, J. Am. Chem. Soc., 1989, 111, 17, 6506, https://doi.org/10.1021/ja00199a005 . [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Chu, 2002
Chu, Y., Solvation of Copper Ions by Acetone. Structures and Sequential Binding Energies of Cu+(acetone)x, x=1-4 From Collision-Induced Dissociation and Theoretical Studies, J. Am. Soc. Mass Spectrom., 2002, 13, 5, 453, https://doi.org/10.1016/S1044-0305(02)00355-0 . [all data]

El-Shall, Schriver, et al., 1989
El-Shall, M.S.; Schriver, K.E.; Whetten, R.L.; Meot-Ner (Mautner), M., Ion/Molecule Clustering Thermochemistry by Laser Ionization High - Pressure Mass Spectrometry, J. Phys. Chem., 1989, 93, 24, 7969, https://doi.org/10.1021/j100361a002 . [all data]

Wiberg, Morgan, et al., 1994
Wiberg, K.B.; Morgan, K.M.; Maltz, H., Thermochemistry of carbonyl reactions. 6. A study of hydration equilibria, J. Am. Chem. Soc., 1994, 116, 11067-11077. [all data]

Wiberg and Squires, 1979
Wiberg, K.B.; Squires, R.R., Thermodynamics of hydrolysis aliphatic ketals. An entropy component of steric effects, J. Am. Chem. Soc., 1979, 101, 5512-5515. [all data]

Wiberg and Squires, 1979, 2
Wiberg, K.B.; Squires, R.R., A microprocessor-controlled system for precise measurement of temperature changes. Determination of the enthalpies of hydrolysis of some polyoxygenated hydrocarbons, J. Chem. Thermodyn., 1979, 11, 773-786. [all data]

Stern and Dorer, 1962
Stern, J.H.; Dorer, F.H., Standard heats of formation of 2,2-Dimethoxypropane (1), and 2,2 -Diethoxypropane (1). Group additivity theory and calculated heats of formation and five ketals, J. Phys. Chem., 1962, 66, 97-99. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E., A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase, Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]

Meot-Ner (Mautner), Sieck, et al., 1996
Meot-Ner (Mautner), M.; Sieck, L.W.; Liebman, J.F.; Scheiner, S., Complexing of the Ammonium Ion by Polyethers. Comparative Complexing Thermochemistry of Ammonium, Hydronium, and Alkali Cations, J. Phys. Chem., 1996, 100, 16, 6445, https://doi.org/10.1021/jp9514943 . [all data]

Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Dolliver, Gresham, et al., 1938
Dolliver, M.A.; Gresham, T.L.; Kistiakowsky, G.B.; Smith, E.A.; Vaughan, W.E., Heats of organic reactions. VI. Heats of hydrogenation of some oxygen-containing compounds, J. Am. Chem. Soc., 1938, 60, 440-450. [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Ramond, Davico, et al., 2000
Ramond, T.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J. Chem. Phys., 2000, 112, 3, 1158-1169, https://doi.org/10.1063/1.480767 . [all data]

Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [all data]

Sunner, 1984
Sunner, J. Kebarle, Ion - Solvent Molecule Interactions in the Gas Phase. The Potassium Ion and Me2SO, DMA, DMF, and Acetone, J. Am. Chem. Soc., 1984, 106, 21, 6135, https://doi.org/10.1021/ja00333a002 . [all data]

Blades, Klassen, et al., 1995
Blades, A.T.; Klassen, J.S.; Kebarle, P., Free Energies of Hydration in the Gas Phase on the Anions of Some Oxo Acids of C, N, S, P, Cl and I, J. Am. Chem. Soc., 1995, 117, 42, 10563, https://doi.org/10.1021/ja00147a019 . [all data]

Meot-Ner, 1984
Meot-Ner, (Mautner)M., The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects, J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015 . [all data]

Sheldon and Bowie, 1983
Sheldon, J.C.; Bowie, J.H., The Reactions of {F-..HOMe} and {MeCO2-..HF} Negative Ions with Acetaldehyde and Acetone., Aust. J. Chem., 1983, 36, 2, 289, https://doi.org/10.1071/CH9830289 . [all data]

Bauschlicher, Bouchard, et al., 1991
Bauschlicher, C.W.; Bouchard, F.; Hepburn, J.W.; McMahon, T.B.; Surjasasmita, I.; Roth, L.M.; Gord, J.R., On the Structure of Al(Acetone)2+, Int. J. Mass Spectrom. Ion Proc., 1991, 109, 15, https://doi.org/10.1016/0168-1176(91)85094-3 . [all data]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Kolb and Burwell, 1945
Kolb, H.J.; Burwell, R.L., Jr., Equilibrium in the dehydrogenation of secondary propyl and butyl alcohols, J. Am. Chem. Soc., 1945, 67, 1084-1088. [all data]

Operti, Tews, et al., 1988
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]

Buttery, Ling, et al., 1969
Buttery, R.G.; Ling, L.C.; Guadagni, D.G., Volatilities Aldehydes, Ketones, and Esters in Dilute Water Solution, J. Agric. Food Chem., 1969, 17, 385-389. [all data]

Bayliss and McRae, 1954
Bayliss, N.S.; McRae, E.G., Solvent effects in the spectra of acetone, crotonaldehyde, nitromethane and nitrobenzene, J. Phys. Chem., 1954, 58, 1006-1011. [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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