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3-Pentanone

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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-60.6 ± 0.2kcal/molCcbGerasimov and Gubareva, 1985The hf_gas reanalyzed by ALS; ALS
Deltafgas-61.65 ± 0.20kcal/molCcbHarrop, Head, et al., 1970ALS
Deltafgas-62.25 ± 0.39kcal/molEqkBuckley and Herington, 1965Reanalyzed by Cox and Pilcher, 1970, Original value = -61.82 kcal/mol; ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
34.969364.15Hales J.L., 1967Experimental data [ Vilcu R., 1975] differ substantially from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]).; GT
36.181383.15
37.469403.15
38.750423.15
40.320448.15
41.859473.15

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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-70.87 ± 0.20kcal/molCcbHarrop, Head, et al., 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-742.0 ± 0.2kcal/molCcbGerasimov and Gubareva, 1985The hf_gas reanalyzed by ALS; Corresponding «DELTA»fliquid = -69.79 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-740.96 ± 0.24kcal/molCcbHarrop, Head, et al., 1970Corresponding «DELTA»fliquid = -70.868 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid63.58cal/mol*KN/AAndon, Counsell, et al., 1968DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
46.94298.15Baglay, Gurariy, et al., 1988T = 270 to 340 K. Unsmoothed experimental datum.; DH
46.77298.15Baglai, Baev, et al., 1984T = 273 to 334 K. Cp(liq) = -1.85557 + 0.025782T - 4.0x10-5T2 kJ/kg*K (273 to 335 K).; DH
45.483298.15Grolier and Benson, 1984DH
45.41298.15Saluja, Peacock, et al., 1979DH
47.97298.15Harrop, Head, et al., 1970DH
45.63298.15Andon, Counsell, et al., 1968T = 10 to 320 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil375. ± 1.KAVGN/AAverage of 53 out of 54 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus234.15KN/ACollerson, Counsell, et al., 1965Uncertainty assigned by TRC = 0.02 K; TRC
Tfus234.18KN/ACollerson, Counsell, et al., 1965Uncertainty assigned by TRC = 0.01 K; TRC
Tfus233.35KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.4 K; TRC
Tfus231.2KN/ATimmermans, 1927Uncertainty assigned by TRC = 1.5 K; TRC
Tfus231.15KN/ATimmermans and Mattaar, 1921Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Ttriple234.16KN/AAndon, Counsell, et al., 1968, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.03 K; TRC
Quantity Value Units Method Reference Comment
Tc561.5KN/AMajer and Svoboda, 1985 
Tc561.46KN/AAmbrose, Broderick, et al., 1974Uncertainty assigned by TRC = 0.2 K; TRC
Tc560.9KN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.56 K; TRC
Quantity Value Units Method Reference Comment
Pc36.80atmN/AAmbrose, Broderick, et al., 1974Uncertainty assigned by TRC = 0.099 atm; TRC
Pc36.91atmN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.409 atm; TRC
Quantity Value Units Method Reference Comment
rhoc2.97mol/lN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.35 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap9.245kcal/molN/AMajer and Svoboda, 1985 
Deltavap9.207kcal/molVUchytilova, Majer, et al., 1983ALS
Deltavap9.20kcal/molCUchytilova, Majer, et al., 1983AC
Deltavap9.25 ± 0.07kcal/molGCCSaluja, Peacock, et al., 1979AC
Deltavap9.23kcal/molN/AAmbrose, Ellender, et al., 1975AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.995375.2N/AMajer and Svoboda, 1985 
8.58 ± 0.05332.N/ABaglay, Gurariy, et al., 1988Based on data from 290. - 375. K.; AC
8.75344.AStephenson and Malanowski, 1987Based on data from 329. - 426. K.; AC
8.05436.AStephenson and Malanowski, 1987Based on data from 421. - 502. K.; AC
7.96509.AStephenson and Malanowski, 1987Based on data from 494. - 561. K.; AC
8.75344.A,GS,EBStephenson and Malanowski, 1987Based on data from 329. - 384. K. See also Ambrose, Ellender, et al., 1975.; AC
8.63 ± 0.02335.CHales, Lees, et al., 1967AC
8.34 ± 0.02354.CHales, Lees, et al., 1967AC
8.01 ± 0.02375.CHales, Lees, et al., 1967AC
8.82303.N/ARintelen, Saylor, et al., 1937Based on data from 283. - 323. 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
298. - 375.13.420.2923561.5Majer 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
329.69 - 384.54.143461309.653-59.032Collerson, Counsell, et al., 1965, 2 
309.51 - 374.82.85971716.17-125.978Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.770234.2Acree, 1991AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.02651118.5crystaline, IIIcrystaline, IIAndon, Counsell, et al., 1968DH
0.0023180.crystaline, IIcrystaline, IAndon, Counsell, et al., 1968DH
2.7710234.16crystaline, IliquidAndon, Counsell, et al., 1968DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.23118.5crystaline, IIIcrystaline, IIAndon, Counsell, et al., 1968DH
0.01180.crystaline, IIcrystaline, IAndon, Counsell, et al., 1968DH
11.83234.16crystaline, IliquidAndon, Counsell, et al., 1968DH

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


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
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

C5H11O+ + 3-Pentanone = (C5H11O+ bullet 3-Pentanone)

By formula: C5H11O+ + C5H10O = (C5H11O+ bullet C5H10O)

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

Bond type: Hydrogen bonds between protonated and neutral organics

Quantity Value Units Method Reference Comment
Deltar31.2kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1994gas phase; M
Deltar28.9kcal/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar30.2kcal/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
Deltar35.7cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1994gas phase; M
Deltar33.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar31.2cal/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
Deltar20.9kcal/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

C3H9Sn+ + 3-Pentanone = (C3H9Sn+ bullet 3-Pentanone)

By formula: C3H9Sn+ + C5H10O = (C3H9Sn+ bullet C5H10O)

Quantity Value Units Method Reference Comment
Deltar39.5kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar31.6cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
22.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

CH6N+ + 3-Pentanone = (CH6N+ bullet 3-Pentanone)

By formula: CH6N+ + C5H10O = (CH6N+ bullet C5H10O)

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

Quantity Value Units Method Reference Comment
Deltar25.9kcal/molPHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KN/AMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
11.8549.PHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Chlorine anion + 3-Pentanone = (Chlorine anion bullet 3-Pentanone)

By formula: Cl- + C5H10O = (Cl- bullet C5H10O)

Quantity Value Units Method Reference Comment
Deltar14.1 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.6cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Deltar8.2 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M

(CAS Reg. No. 117951-42-5 bullet 42949672953-Pentanone) + 3-Pentanone = CAS Reg. No. 117951-42-5

By formula: (CAS Reg. No. 117951-42-5 bullet 4294967295C5H10O) + C5H10O = CAS Reg. No. 117951-42-5

Quantity Value Units Method Reference Comment
Deltar41.8 ± 2.1kcal/molN/AHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Deltar41.3 ± 2.9kcal/molTherBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

C5H9O- + Hydrogen cation = 3-Pentanone

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar368.5 ± 2.2kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar362.8 ± 2.3kcal/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Quantity Value Units Method Reference Comment
Deltar361.4 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

C3H10N+ + 3-Pentanone = (C3H10N+ bullet 3-Pentanone)

By formula: C3H10N+ + C5H10O = (C3H10N+ bullet C5H10O)

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

Quantity Value Units Method Reference Comment
Deltar19.5kcal/molPHPMSMeot-Ner (Mautner), 1983gas phase; M
Quantity Value Units Method Reference Comment
Deltar29.4cal/mol*KPHPMSMeot-Ner (Mautner), 1983gas phase; M

Nitric oxide anion + 3-Pentanone = (Nitric oxide anion bullet 3-Pentanone)

By formula: NO- + C5H10O = (NO- bullet C5H10O)

Quantity Value Units Method Reference Comment
Deltar42.9kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Hydrogen + 3-Pentanone = 3-Pentanol

By formula: H2 + C5H10O = C5H12O

Quantity Value Units Method Reference Comment
Deltar-13.56kcal/molEqkBuckley and Herington, 1965gas phase; ALS

3-Pentanol = Hydrogen + 3-Pentanone

By formula: C5H12O = H2 + C5H10O

Quantity Value Units Method Reference Comment
Deltar13.56kcal/molEqkBuckley and Herington, 1965gas phase; ALS

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
20.9200.XN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C5H10O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.31 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)200.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity193.kcal/molN/AHunter and Lias, 1998HL

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
192.1 ± 0.07Decouzon, Gal, et al., 1996T = 338K; MM
191.8Decouzon, Gal, et al., 1996T = T(eff) = 430K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
9.31PITraeger, 1985LBLHLM
9.30EIHolmes, Fingas, et al., 1981LLK
9.22 ± 0.02PEAshmore and Burgess, 1978LLK
9.309 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.31 ± 0.01PEMouvier and Hernandez, 1975LLK
9.37 ± 0.03EIMouvier and Hernandez, 1975LLK
9.31 ± 0.02PECocksey, Eland, et al., 1971LLK
9.32 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5+13.04?EIPotzinger and Bunau, 1969RDSH
C3H5O+9.81C2H5PITraeger, 1985LBLHLM
C3H5O+10.10?EIMouvier and Hernandez, 1975LLK

De-protonation reactions

C5H9O- + Hydrogen cation = 3-Pentanone

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar368.5 ± 2.2kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar362.8 ± 2.3kcal/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Quantity Value Units Method Reference Comment
Deltar361.4 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CH6N+ + 3-Pentanone = (CH6N+ bullet 3-Pentanone)

By formula: CH6N+ + C5H10O = (CH6N+ bullet C5H10O)

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

Quantity Value Units Method Reference Comment
Deltar25.9kcal/molPHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KN/AMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
11.8549.PHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

C3H9Sn+ + 3-Pentanone = (C3H9Sn+ bullet 3-Pentanone)

By formula: C3H9Sn+ + C5H10O = (C3H9Sn+ bullet C5H10O)

Quantity Value Units Method Reference Comment
Deltar39.5kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar31.6cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
22.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C3H10N+ + 3-Pentanone = (C3H10N+ bullet 3-Pentanone)

By formula: C3H10N+ + C5H10O = (C3H10N+ bullet C5H10O)

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

Quantity Value Units Method Reference Comment
Deltar19.5kcal/molPHPMSMeot-Ner (Mautner), 1983gas phase; M
Quantity Value Units Method Reference Comment
Deltar29.4cal/mol*KPHPMSMeot-Ner (Mautner), 1983gas phase; M

C5H11O+ + 3-Pentanone = (C5H11O+ bullet 3-Pentanone)

By formula: C5H11O+ + C5H10O = (C5H11O+ bullet C5H10O)

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

Bond type: Hydrogen bonds between protonated and neutral organics

Quantity Value Units Method Reference Comment
Deltar31.2kcal/molPHPMSMeot-Ner (Mautner), Sieck, et al., 1994gas phase; M
Deltar28.9kcal/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar30.2kcal/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
Deltar35.7cal/mol*KPHPMSMeot-Ner (Mautner), Sieck, et al., 1994gas phase; M
Deltar33.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar31.2cal/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
Deltar20.9kcal/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

Chlorine anion + 3-Pentanone = (Chlorine anion bullet 3-Pentanone)

By formula: Cl- + C5H10O = (Cl- bullet C5H10O)

Quantity Value Units Method Reference Comment
Deltar14.1 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.6cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Deltar8.2 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M

Nitric oxide anion + 3-Pentanone = (Nitric oxide anion bullet 3-Pentanone)

By formula: NO- + C5H10O = (NO- bullet C5H10O)

Quantity Value Units Method Reference Comment
Deltar42.9kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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 Japan AIST/NIMC Database- Spectrum MS-NW- 749
NIST MS number 227750

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

Gerasimov and Gubareva, 1985
Gerasimov, P.A.; Gubareva, A.I., Physical chemical properties of vitamin A precursor ketones, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1985, 28, 106-109. [all data]

Harrop, Head, et al., 1970
Harrop, D.; Head, A.J.; Lewis, G.B., Thermodynamic properties of organic oxygen compounds. 22. Enthalpies of combustion of some aliphatic ketones, J. Chem. Thermodyn., 1970, 2, 203-210. [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]

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

Hales J.L., 1967
Hales J.L., Thermodynamic properties of organic oxygen compounds. Part 18. Vapor heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether, Trans. Faraday Soc., 1967, 63, 1876-1879. [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]

Andon, Counsell, et al., 1968
Andon, R.J.L.; Counsell, J.F.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part XX. The low-temperature heat capacity and entropy of C4 and C5 ketones, J. Chem. Soc. A, 1968, 1894-1897. [all data]

Baglay, Gurariy, et al., 1988
Baglay, A.K.; Gurariy, L.L.; Kuleshov, G.G., Physical properties of compounds used in vitamin synthesis, J. Chem. Eng. Data, 1988, 33, 512-518. [all data]

Baglai, Baev, et al., 1984
Baglai, A.K.; Baev, A.A.; Belousov, V.P.; Beregovykh, V.V.; Grushenko, M.M.; Gurarii, L.L.; Konstantinov, S.G.; Kostyushko, Yu.L.; Kuleshov, G.G.; Pasechnik, N.I.; Petrashkevich, R.I.; Podkovyrov, A.I.; Sitnov, A.A.; Shishko, M.A.; Shulgin, I.L., Investigation of the physico-chemical characteristics of substances utilized in the synthesis of vitamins A and E, Khim. Farm. Zhur., 1984, 18, 1013-1019. [all data]

Grolier and Benson, 1984
Grolier, J.-P.E.; Benson, G.C., Thermodynamic properties of binary mixtures containing ketones. VIII. Heat capacities and volumes of some n-alkanone + n-alkane mixtures at 298.15 K, Can. J. Chem., 1984, 62, 949-953. [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]

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]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Timmermans, 1927
Timmermans, J., The Melting Point of Organic Substances, Bull. Soc. Chim. Belg., 1927, 36, 502. [all data]

Timmermans and Mattaar, 1921
Timmermans, J.; Mattaar, J.F., Freezing points of orgainic substances VI. New experimental determinations., Bull. Soc. Chim. Belg., 1921, 30, 213. [all data]

Andon, Counsell, et al., 1968, 2
Andon, R.J.L.; Counsell, J.F.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part XX. The low- temperature heat capacity and entropy of C4 and C5 ketones., J. Chem. Soc. A, 1968, 1968, 1894-7. [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, Broderick, et al., 1974
Ambrose, D.; Broderick, B.E.; Townsend, R., The Critical Temperatures and Pressures of Thirty Organic Compounds, J. Appl. Chem. Biotechnol., 1974, 24, 359. [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]

Uchytilova, Majer, et al., 1983
Uchytilova, V.; Majer, V.; Svoboda, V.; Hynek, V., Enthalpies of vaporization and cohesive enrgies for seven aliphatic ketones, J. Chem. Thermodyn., 1983, 15, 853-858. [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]

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]

Hales, Lees, et al., 1967
Hales, J.L.; Lees, E.B.; Ruxton, D.J., Thermodynamic properties of organic oxygen compounds. Part 18.-Vapour heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether, Trans. Faraday Soc., 1967, 63, 1876. [all data]

Rintelen, Saylor, et al., 1937
Rintelen, J.C.; Saylor, J.H.; Gross, P.M., The Densities and Vapor Pressures of Some Alkylbenzenes, Aliphatic Ketones and n-Amyl Chloride 1, J. Am. Chem. Soc., 1937, 59, 6, 1129-1130, https://doi.org/10.1021/ja01285a050 . [all data]

Collerson, Counsell, et al., 1965, 2
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., Thermodynamic Properties of Organic Oxygen Compounds. Part XV. Purification and Vapour Pressures of Some Ketones and Ethers, J. Chem. Soc., 1965, 3697-3700, https://doi.org/10.1039/jr9650003697 . [all data]

Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054 . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Meot-Ner (Mautner), Sieck, et al., 1994
Meot-Ner (Mautner), M.; Sieck, L.W.; Liebman, J.F.; Scheiner, S.; Duan, X., The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the Proton and the Hydronium Ions by Polyethers, J. Am. Chem. Soc., 1994, 116, 17, 7848, https://doi.org/10.1021/ja00096a047 . [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]

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]

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, 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]

Larson and McMahon, 1984
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]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [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]

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]

Meot-Ner (Mautner), 1983
Meot-Ner (Mautner), M., The Ionic Hydrogen Bond. 3. Multiple and -CH+...O- Bonds. Complexes of Ammonium Ions with Polyethers and Crown Ethers, J. Am. Chem. Soc., 1983, 105, 15, 4912, https://doi.org/10.1021/ja00353a012 . [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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Decouzon, Gal, et al., 1996
Decouzon, M.; Gal, J.E.; Herreros, M.; Marai, P.C.; Murrell, J.; Todd, J.F.J., On the Use of the Kinetic Method for the Determination of Proton Affinities by Fourier-Transfrom Ion Cyclotron Resonance Mass Spectrometry, Rapid. Comm. Mass Spectrom., 1996, 10, 242. [all data]

Traeger, 1985
Traeger, J.C., Heat of formation for the propanoyl cation by photoionization mass spectrometry, Org. Mass Spectrom., 1985, 20, 223. [all data]

Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations, Can. J. Chem., 1981, 59, 80. [all data]

Ashmore and Burgess, 1978
Ashmore, F.S.; Burgess, A.R., Photoelectron spectra of the unbranched C5-C7 alkenes, aldehydes and ketones, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 734. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Mouvier and Hernandez, 1975
Mouvier, G.; Hernandez, R., Ionisation and appearance potentials of alkylketones, Org. Mass Spectrom., 1975, 10, 958. [all data]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v., Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]


Notes

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