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Acetophenone

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Gas phase thermochemistry data

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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 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
DeltafH°gas-20.71 ± 0.40kcal/molN/ACox and Pilcher, 1970Review; Heat of formation from Colomina, Latorre, et al., 1961; ALS
Quantity Value Units Method Reference Comment
S°gas89.120cal/mol*KN/AStull D.R., 1969GT

Condensed phase thermochemistry data

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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 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
DeltafH°liquid-34.07 ± 0.25kcal/molCcbColomina, Latorre, et al., 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -34.06 ± 0.25 kcal/mol; ALS
Quantity Value Units Method Reference Comment
DeltacH°liquid-989.6kcal/molCcbSeno, Tsuchiya, et al., 1975Corresponding «DELTA»fHºliquid = -36.1 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
DeltacH°liquid-991.62 ± 0.21kcal/molCcbColomina, Latorre, et al., 1961Corresponding «DELTA»fHºliquid = -34.05 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
DeltacH°liquid-988.5kcal/molCcbGuinchant, 1918Corresponding «DELTA»fHºliquid = -37.2 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
54.40303.2Phillip, 1939DH

Phase change data

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

Quantity Value Units Method Reference Comment
Tboil475. ± 1.KAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus293.0 ± 0.6KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tc713.KN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 2. K; TRC
Tc709.6KN/ATeja and Rosenthal, 1991Uncertainty assigned by TRC = 1. K; TRC
Tc709.5KN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Pc43.42atmN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 1.48 atm; from extraploation of obs. vapor pressures to Tc; TRC
Pc39.58atmN/ATeja and Rosenthal, 1991Uncertainty assigned by TRC = 0.30 atm; TRC
Quantity Value Units Method Reference Comment
rhoc2.62mol/lN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 0.10 mol/l; TRC
rhoc2.59mol/lN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.05 mol/l; TRC
Quantity Value Units Method Reference Comment
DeltavapH°13.2 ± 0.1kcal/molEBSteele, Chirico, et al., 1996, 2Based on data from 360. - 520. K.; AC
DeltavapH°12.8kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 343. - 383. K.; AC
DeltavapH°12.6kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 343. - 383. K.; AC
DeltavapH°13.8kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 343. - 383. K.; AC
DeltavapH°13.36 ± 0.30kcal/molVCox and Pilcher, 1970Review; Heat of formation from Colomina, Latorre, et al., 1961; ALS

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
340.0.007Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.6 ± 0.1340.EBSteele, Chirico, et al., 1996, 2Based on data from 360. - 520. K.; AC
12.0 ± 0.07380.EBSteele, Chirico, et al., 1996, 2Based on data from 360. - 520. K.; AC
11.4 ± 0.07420.EBSteele, Chirico, et al., 1996, 2Based on data from 360. - 520. K.; AC
10.8 ± 0.1460.EBSteele, Chirico, et al., 1996, 2Based on data from 360. - 520. K.; AC
10.1 ± 0.1500.EBSteele, Chirico, et al., 1996, 2Based on data from 360. - 520. K.; AC
11.9390.AStephenson and Malanowski, 1987Based on data from 375. - 603. K.; AC
10.0398.GS,EBCollerson, Counsell, et al., 1965Based on data from 383. - 437. K.; AC
12.2325.N/AStull, 1947Based on data from 310. - 476. K.; AC

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
310.3 - 475.64.643252006.397-43.472Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.979292.7Louguinine and Dupont, 1911See also Sedláková, Malijevská, et al., 2006.; AC

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

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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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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.

Individual Reactions

Bromine anion + Acetophenone = (Bromine anion bullet Acetophenone)

By formula: Br- + C8H8O = (Br- bullet C8H8O)

Quantity Value Units Method Reference Comment
DeltarH°14.1 ± 1.8kcal/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
DeltarS°20.cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
DeltarG°5.6 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.6423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

C8H7O- + Hydrogen cation = Acetophenone

By formula: C8H7O- + H+ = C8H8O

Quantity Value Units Method Reference Comment
DeltarH°361.3 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
DeltarH°362.0 ± 2.7kcal/molD-EAZimmerman, Reed, et al., 1977gas phase; B
DeltarH°362.3 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
DeltarG°354.5 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
DeltarG°355.5 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

C8H9O + Acetophenone = (C8H9O bullet Acetophenone)

By formula: C8H9O + C8H8O = (C8H9O bullet C8H8O)

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

Quantity Value Units Method Reference Comment
DeltarH°26.8kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M
Quantity Value Units Method Reference Comment
DeltarS°27.2cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1991gas phase; M

Chlorine anion + Acetophenone = (Chlorine anion bullet Acetophenone)

By formula: Cl- + C8H8O = (Cl- bullet C8H8O)

Quantity Value Units Method Reference Comment
DeltarG°9.50kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.1421.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Benzaldehyde + Acetophenone = Water + Chalcone

By formula: C7H6O + C8H8O = H2O + C15H12O

Quantity Value Units Method Reference Comment
DeltarH°-15.54 ± 0.45kcal/molCmHao, Chang, et al., 1985liquid phase; solvent: Aqueous NaOH; ALS

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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

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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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Chemical Concepts
NIST MS number 223435

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References

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

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

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

Colomina, Latorre, et al., 1961
Colomina, M.; Latorre, C.; Perez-Ossorio, R., Heats of combustion of five alkyl phenyl ketones, Pure & Appl. Chem., 1961, 2, 133-135. [all data]

Stull D.R., 1969
Stull D.R., Jr., The Chemical Thermodynamics of Organic Compounds. Wiley, New York, 1969. [all data]

Seno, Tsuchiya, et al., 1975
Seno, M.; Tsuchiya, S.; Kise, H.; Asahara, T., Studies on bond character in phosphorus ylides by combustion heat and x-ray photoelectron spectroscopy, Bull. Chem. Soc. Jpn., 1975, 48, 2001-2005. [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]

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

Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor pressure of acetophenone, (+-)-1,2-butanediol, (+-)-1,3-butanediol, diethylene glycol monopropyl ether, 1,3-dimethyladamantane, 2-ethoxyethyl acetate, ethyl octyl sufide, and pentyl acetate, J. Chem. Eng. Data, 1996, 41, 1255-68. [all data]

Teja and Rosenthal, 1991
Teja, A.S.; Rosenthal, D.J., The critical pressures and temperatures of ten substances using a low residence time flow apparatus in Experimental Results for Phase Equilibria and Pure Component Properties, DIPPR DATA Series No. 1, 1991. [all data]

Teja and Anselme, 1990
Teja, A.S.; Anselme, M.J., The critical properties of thermally stable and unstable fluids. I. 1985 results, AIChE Symp. Ser., 1990, 86, 279, 115-21. [all data]

Steele, Chirico, et al., 1996, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure of Acetophenone, (±)-1,2-Butanediol, (±)-1,3-Butanediol, Diethylene Glycol Monopropyl Ether, 1,3-Dimethyladamantane, 2-Ethoxyethyl Acetate, Ethyl Octyl Sulfide, and Pentyl Acetate, J. Chem. Eng. Data, 1996, 41, 6, 1255-1268, https://doi.org/10.1021/je9601117 . [all data]

Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G., Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times, Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3 . [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]

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]

Collerson, Counsell, et al., 1965
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., 677. Thermodynamic properties of organic oxygen compounds. Part XV. Purification and vapour pressures of some ketones and ethers, J. Chem. Soc., 1965, 3697, https://doi.org/10.1039/jr9650003697 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Louguinine and Dupont, 1911
Louguinine, W.; Dupont, G., Bull. Soc. Chim. Fr., 1911, 9, 219. [all data]

Sedláková, Malijevská, et al., 2006
Sedláková, Zuzana; Malijevská, Ivona; Rehák, Karel; Vrbka, Pavel, Solid-Liquid and Liquid-Liquid Equilibrium in the Formamide-Acetophenone System, Collect. Czech. Chem. Commun., 2006, 71, 9, 1350-1358, https://doi.org/10.1135/cccc20061350 . [all data]

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [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]

Zimmerman, Reed, et al., 1977
Zimmerman, A.H.; Reed, K.J.; Brauman, J.I., Photodetachment of electrons from enolate anions. Gas phase electron affinities of enolate radicals, J. Am. Chem. Soc., 1977, 99, 7203. [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]

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]

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]

Hao, Chang, et al., 1985
Hao, J.; Chang, J.; Wang, K.; Liu, Y.; Zhong, G., Heat of reaction of chalcone by calorimetric measurement, Huaxue Tongbao, 1985, 15-16. [all data]

Notes

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