2-Butanone

Formula: C₄H₈O
Molecular weight: 72.1057
IUPAC Standard InChI: InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
IUPAC Standard InChIKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N
CAS Registry Number: 78-93-3
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Butan-2-one; Butanone; Ethyl methyl ketone; Ketone, methyl ethyl; Methyl ethyl ketone; MEK; C2H5COCH3; Acetone, methyl-; Aethylmethylketon; 3-Butanone; Butanone 2; Ethyl methyl cetone; Ethylmethylketon; Ketone, ethyl methyl; Meetco; Methyl acetone; Metiletilchetone; Metyloetyloketon; Rcra waste number U159; UN 1193; 2-Oxobutane; 2-Butanal; 2-butanone (MEK; methyl ethyl ketone); 2-butanone (MEK)
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Gas phase thermochemistry data

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

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
Δ_fH°_gas	-57.02 ± 0.20	kcal/mol	Cm	Chao and Zwolinski, 1976	ALS
Δ_fH°_gas	-57.05 ± 0.23	kcal/mol	Eqk	Buckley and Herington, 1965	Reanalyzed by Cox and Pilcher, 1970, Original value = -56.89 kcal/mol; ALS
Δ_fH°_gas	-56.90	kcal/mol	Ccb	Sinke and Oetting, 1964	ALS

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
13.63	100.	Chao J., 1986	p=1 bar. Recommended values agree with results of statistical calculations [ Sinke G.C., 1964, Chao J., 1976] within 0.2-1.8 J/molK. S(T) values calculated by [ Nickerson J.K., 1961] are different from selected ones by 4-5 J/molK.; GT
16.49	150.
19.17	200.
22.97	273.15
24.302 ± 0.033	298.15
24.400	300.
29.725	400.
34.668	500.
38.994	600.
42.727	700.
45.949	800.
48.736	900.
51.145	1000.
53.224	1100.
55.022	1200.
56.573	1300.
57.913	1400.
59.075	1500.

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
27.110 ± 0.055	347.15	von Geiseler G., 1973	Experimental data [ Vilcu R., 1975] differ appreciably from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]). Low accuracy is also expected for experimental value of Cp(410 K)=123.85 J/mol*K [ Bennewitz K., 1938]. Please also see Nickerson J.K., 1961.; GT
27.641 ± 0.041	358.79
28.370 ± 0.043	371.90
28.449 ± 0.057	372.15
29.099 ± 0.043	385.60
29.730 ± 0.060	397.15
29.780 ± 0.045	399.55
30.349 ± 0.045	410.70
31.479 ± 0.062	432.15
33.131 ± 0.067	467.15

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

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
RCD - Robert C. Dunbar

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

C₄H₉O⁺ + 2-Butanone = (C₄H₉O⁺ • )

By formula: C₄H₉O⁺ + C₄H₈O = (C₄H₉O⁺ • C₄H₈O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30.4	kcal/mol	ICR	Larson and McMahon, 1982	gas 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
Δ_rS°	30.9	cal/mol*K	N/A	Larson and McMahon, 1982	gas 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
Δ_rG°	21.2	kcal/mol	ICR	Larson and McMahon, 1982	gas 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⁺ + 2-Butanone = (C₅H₁₁O⁺ • )

By formula: C₅H₁₁O⁺ + C₄H₈O = (C₅H₁₁O⁺ • C₄H₈O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	29.5	kcal/mol	ICR	Larson and McMahon, 1982	gas 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
Δ_rS°	29.4	cal/mol*K	N/A	Larson and McMahon, 1982	gas 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
Δ_rG°	20.7	kcal/mol	ICR	Larson and McMahon, 1982	gas 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

C₄H₇O^- + = 2-Butanone

By formula: C₄H₇O^- + H⁺ = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	367.2 ± 2.8	kcal/mol	G+TS	Chyall, Brickhouse, et al., 1994	gas phase; Primary and secondary sites are of equal acidity by equilibration. Acidity from Zimmerman, Reed, et al., 1977; B
Δ_rH°	369.2 ± 2.4	kcal/mol	D-EA	Zimmerman, Reed, et al., 1977	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	360.4 ± 2.6	kcal/mol	IMRE	Chyall, Brickhouse, et al., 1994	gas phase; Primary and secondary sites are of equal acidity by equilibration. Acidity from Zimmerman, Reed, et al., 1977; B
Δ_rG°	362.4 ± 2.6	kcal/mol	H-TS	Zimmerman, Reed, et al., 1977	gas phase; B

C₃H₉Sn⁺ + 2-Butanone = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₄H₈O = (C₃H₉Sn⁺ • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.3	kcal/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.8	cal/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

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

CH₆N⁺ + 2-Butanone = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₄H₈O = (CH₆N⁺ • C₄H₈O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.2	kcal/mol	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.	cal/mol*K	N/A	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
11.4	553.	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

+ 2-Butanone = ( • )

By formula: Cl^- + C₄H₈O = (Cl^- • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.0	cal/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.5 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M

+ 2-Butanone =

By formula: H₂ + C₄H₈O = C₄H₁₀O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.95	kcal/mol	Eqk	Buckley and Herington, 1965	gas phase; ALS
Δ_rH°	-13.0 ± 0.1	kcal/mol	Chyd	Dolliver, Gresham, et al., 1938	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -13.2 ± 0.1 kcal/mol; At 355 °K; ALS

C₄H₇O^- + = 2-Butanone

By formula: C₄H₇O^- + H⁺ = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	401.0 ± 4.0	kcal/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	<409.00	kcal/mol	CIDT	Graul and Squires, 1988	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	393.5 ± 4.1	kcal/mol	H-TS	Graul and Squires, 1990	gas phase; B

+ 2-Butanone = ( • )

By formula: NO^- + C₄H₈O = (NO^- • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	42.2	kcal/mol	ICR	Reents and Freiser, 1981	gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

C₄H₇O^- + = 2-Butanone

By formula: C₄H₇O^- + H⁺ = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	368.1 ± 2.9	kcal/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	361.3 ± 2.0	kcal/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B

(CAS Reg. No. 35730-33-7 • 4294967295 2-Butanone ) + = CAS Reg. No. 35730-33-7

By formula: (CAS Reg. No. 35730-33-7 • 4294967295C₄H₈O) + C₄H₈O = CAS Reg. No. 35730-33-7

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.2 ± 2.2	kcal/mol	N/A	Taft, 1987	gas phase; value altered from reference due to change in acidity scale; B

= + 2-Butanone

By formula: C₄H₁₀O = H₂ + C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.96	kcal/mol	Eqk	Cubberley and Mueller, 1946	gas phase; ALS
Δ_rH°	13.664	kcal/mol	Eqk	Kolb and Burwell, 1945	gas phase; ALS

+ 2-Butanone = ( • )

By formula: Mg⁺ + C₄H₈O = (Mg⁺ • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68.	kcal/mol	ICR	Operti, Tews, et al., 1988	gas phase; switching reaction,Thermochemical ladder(CH3OH); M

+ = 2 + 2-Butanone

By formula: C₆H₁₄O₂ + H₂O = 2CH₄O + C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.62 ± 0.01	kcal/mol	Cm	Wiberg and Squires, 1979	liquid phase; Heat of hydrolysis; ALS

+ = + 2-Butanone

By formula: HI + C₄H₇IO = I₂ + C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-10.2	kcal/mol	Kin	Solly, Golden, et al., 1970	gas phase; ALS

+ = 2-Butanone

By formula: H₂ + C₄H₆O = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-131.6	kcal/mol	Chyd	Veselova and Sul'man, 1980	liquid phase; ALS

+ 2-Butanone = ( • )

By formula: Na⁺ + C₄H₈O = (Na⁺ • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.3 ± 1.7	kcal/mol	CIDT	Moision and Armentrout, 2002	RCD

Gas phase ion energetics data

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

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
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 C₄H₈O⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.52 ± 0.04	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	197.7	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	190.1	kcal/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.000999	EFD	Desfrancois, Abdoul-Carime, et al., 1994	EA: 1.0 meV. Dipole-bound state.; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.52	PI	Traeger, 1985	LBLHLM
9.7	EI	McAdoo and Hudson, 1983	LBLHLM
9.52	PI	Traeger, McLouglin, et al., 1982	LBLHLM
9.529 ± 0.005	PE	Hernandez, Masclet, et al., 1977	LLK
9.53 ± 0.01	PE	Mouvier and Hernandez, 1975	LLK
9.54 ± 0.03	EI	Mouvier and Hernandez, 1975	LLK
9.52	PE	Tam, Yee, et al., 1974	LLK
9.54 ± 0.01	PI	Potapov and Sorokin, 1972	LLK
9.54 ± 0.01	PE	Cocksey, Eland, et al., 1971	LLK
9.51	PE	Dewar and Worley, 1969	RDSH
9.48 ± 0.02	PI	Murad and Inghram, 1964	RDSH
9.53 ± 0.01	PI	Watanabe, Nakayama, et al., 1962	RDSH
9.54 ± 0.03	PI	Vilesov, 1960	RDSH
9.5 ± 0.1	PI	Hurzeler, Inghram, et al., 1958	RDSH
9.55 ± 0.03	PI	Vilesov and Terenin, 1957	RDSH
9.46	PE	Olivato, Guerrero, et al., 1984	Vertical value; LBLHLM
9.49	PE	Benoit and Harrison, 1977	Vertical value; LLK
9.56	PE	Kimura, Katsumata, et al., 1975	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	15.49	?	EI	Potzinger and Bunau, 1969	RDSH
C₂H₃O⁺	10.32	C₂H₅	PI	Traeger, McLouglin, et al., 1982	LBLHLM
C₂H₃O⁺	10.69	C₂H₅	EI	Mouvier and Hernandez, 1975	LLK
C₂H₃O⁺	10.30 ± 0.05	C₂H₅	PI	Potapov and Sorokin, 1972	LLK
C₂H₃O⁺	10.97	C₂H₅	EI	Potzinger and Bunau, 1969	RDSH
C₂H₃O⁺	10.3	C₂H₅	PI	Murad and Inghram, 1964	RDSH
C₂H₅⁺	12.88	?	EI	Potzinger and Bunau, 1969	RDSH
C₃H₅O⁺	9.90	CH₃	PI	Traeger, 1985	LBLHLM
C₃H₅O⁺	10.15 ± 0.05	CH₃	PI	Potapov and Sorokin, 1972	LLK
C₃H₅O⁺	10.60	CH₃	EI	Potzinger and Bunau, 1969	RDSH
C₃H₅O⁺	10.18	CH₃	PI	Murad and Inghram, 1964, 2	RDSH

De-protonation reactions

C₄H₇O^- + = 2-Butanone

By formula: C₄H₇O^- + H⁺ = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	367.2 ± 2.8	kcal/mol	G+TS	Chyall, Brickhouse, et al., 1994	gas phase; Primary and secondary sites are of equal acidity by equilibration. Acidity from Zimmerman, Reed, et al., 1977; B
Δ_rH°	369.2 ± 2.4	kcal/mol	D-EA	Zimmerman, Reed, et al., 1977	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	360.4 ± 2.6	kcal/mol	IMRE	Chyall, Brickhouse, et al., 1994	gas phase; Primary and secondary sites are of equal acidity by equilibration. Acidity from Zimmerman, Reed, et al., 1977; B
Δ_rG°	362.4 ± 2.6	kcal/mol	H-TS	Zimmerman, Reed, et al., 1977	gas phase; B

C₄H₇O^- + = 2-Butanone

By formula: C₄H₇O^- + H⁺ = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	401.0 ± 4.0	kcal/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	<409.00	kcal/mol	CIDT	Graul and Squires, 1988	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	393.5 ± 4.1	kcal/mol	H-TS	Graul and Squires, 1990	gas phase; B

C₄H₇O^- + = 2-Butanone

By formula: C₄H₇O^- + H⁺ = C₄H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	368.1 ± 2.9	kcal/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	361.3 ± 2.0	kcal/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B

Ion clustering data

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

Data compiled as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
RCD - Robert C. Dunbar

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⁺ + 2-Butanone = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₄H₈O = (CH₆N⁺ • C₄H₈O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.2	kcal/mol	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.	cal/mol*K	N/A	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
11.4	553.	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

C₃H₉Sn⁺ + 2-Butanone = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₄H₈O = (C₃H₉Sn⁺ • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.3	kcal/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.8	cal/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

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

C₄H₉O⁺ + 2-Butanone = (C₄H₉O⁺ • )

By formula: C₄H₉O⁺ + C₄H₈O = (C₄H₉O⁺ • C₄H₈O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30.4	kcal/mol	ICR	Larson and McMahon, 1982	gas 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
Δ_rS°	30.9	cal/mol*K	N/A	Larson and McMahon, 1982	gas 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
Δ_rG°	21.2	kcal/mol	ICR	Larson and McMahon, 1982	gas 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⁺ + 2-Butanone = (C₅H₁₁O⁺ • )

By formula: C₅H₁₁O⁺ + C₄H₈O = (C₅H₁₁O⁺ • C₄H₈O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	29.5	kcal/mol	ICR	Larson and McMahon, 1982	gas 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
Δ_rS°	29.4	cal/mol*K	N/A	Larson and McMahon, 1982	gas 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
Δ_rG°	20.7	kcal/mol	ICR	Larson and McMahon, 1982	gas 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

+ 2-Butanone = ( • )

By formula: Cl^- + C₄H₈O = (Cl^- • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.0	cal/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.5 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M

+ 2-Butanone = ( • )

By formula: Mg⁺ + C₄H₈O = (Mg⁺ • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68.	kcal/mol	ICR	Operti, Tews, et al., 1988	gas phase; switching reaction,Thermochemical ladder(CH3OH); M

+ 2-Butanone = ( • )

By formula: NO^- + C₄H₈O = (NO^- • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	42.2	kcal/mol	ICR	Reents and Freiser, 1981	gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

+ 2-Butanone = ( • )

By formula: Na⁺ + C₄H₈O = (Na⁺ • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.3 ± 1.7	kcal/mol	CIDT	Moision and Armentrout, 2002	RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

liquid; Bruker Tensor 27 FTIR; 0.4821395 cm^-1 resolution

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

gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

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	CARL DJERASSI DEPT OF CHEM STANFORD UNIV STANFORD CALIF 94305
NIST MS number	50206

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compiled by: Takehiko Shimanouchi

Trans form Symmetry: C_s Symmetry Number σ = 1

Sym.	No	Approximate	Selected Freq.		Infrared		Raman		Comments

Species		type of mode	Value	Rating	Value	Phase	Value	Phase

a'	1	CH3(1) d-str	2983	D	2983 S	liq.	2983 M	liq.	OV(ν₂,ν₂₁,ν₂₂)
a'	2	CH3(4) d-str	2983	D	2983 S	liq.	2983 M	liq.	OV(ν₁,ν₂₁,ν₂₂)
a'	3	CH3(1) s-str	2910	D	2910 S	liq.	2924 S p	liq.	OV(ν₄)
a'	4	CH3(4) s-str	2910	D	2910 S	liq.	2924 S p	liq.	OV(ν₃)
a'	5	CH2 s-str	2884	D	2884 S	liq.
a'	6	CO str	1716	C	1716 S	sln.	1715 M p	liq.
a'	7	CH3(4) d-deform	1460	D	1460 M	sln.	1450 M	liq.	OV(ν₂₄)
a'	8	CH2 scis	1422	C	1422 S	sln.	1419 M	liq.
a'	9	CH3(1) d-deform	1413	D	1413 S	sln.			OV(ν₂₅)
a'	10	CH3(4) s-deform	1373	C	1373 S	sln.
a'	11	CH3(1) s-deform	1346	C	1346 S	sln.	1345 W	liq.
a'	12	CH2 wag	1263	D	1263 W	sln.	1258 W	liq.	OV(ν₂₆)
a'	13	CC(12) str	1182	C	1182 S	sln.	1169 W	liq.
a'	14	CH3(4) rock	1089	C	1089 M	sln.	1087 M p	liq.
a'	15	CC(34) str	997	C	997	sln.	999 W	liq.
a'	16	CH3(1) rock	939	C	939	sln.	751 W	liq.
a'	17	CC(23) str	760	D	760 S	liq.	760 M p	liq.
a'	18	CO ip-bend	590	C	590 S	sln.	591 W	liq.
a'	19	CCC(123) deform	413	C	413 S	sln.	410 W	liq.
a'	20	CCC(234) deform	260	C	260 S	sln.	264 W	liq.
a	21	CH3(1) d-str	2983	D	2983 S	liq.	2983	liq.	OV(ν₁,ν₂,ν₂₂)
a	22	CH3(4) d-str	2983	D	2983 S	liq.	2983	liq.	OV(ν₁,ν₂,ν₂₁)
a	23	CH2 d-str	2941	D	2941 S	liq.
a	24	CH3(4) d-deform	1460	D	1460 M	sln.	1450 M	liq.	OV(ν₇)
a	25	CH3(1) d-deform	1413	D	1413 S	sln.			OV(ν₉)
a	26	CH2 twist	1263	D	1263 W	sln.	1258 W	liq.	OV(ν₁₂)
a	27	CH3(4) rock	1108	C	1108 W	sln.
a	28	CH3(1) rock	952	C	952 sh	sln.	951 W	liq.
a	29	CH2 rock	768	D	768 S	liq.
a	30	CO op-bend	460	C	460 VW	sln.
a	31	CC(34) torsion	201	E					CF
a	32	CC(12) torsion	106	E					CF
a	33	CC(23) torsion	87	C	87 W	sln.

Source: Shimanouchi, 1972

Notes

Strong

Medium

Weak

Very weak

Shoulder

Polarized

Calculated frequency

Overlapped by band indicated in parentheses.

3~6 cm^-1 uncertainty

6~15 cm^-1 uncertainty

15~30 cm^-1 uncertainty

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	PMS-1000	90.	549.	Arutyunov, Kudryashov, et al., 2004	N2, Chromaton N-AW-DMCS; Column length: 2. m
Capillary	DB-1	313.	575.92	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	323.	574.45	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	333.	572.75	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	343.	572.34	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	353.	571.45	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	363.	572.61	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	373.	572.88	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	383.	573.87	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	393.	575.19	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	403.	576.69	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	413.	578.90	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-1	423.	581.30	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	313.	603.27	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	323.	602.14	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	333.	601.20	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	343.	599.13	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	353.	596.14	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	363.	598.30	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	373.	601.92	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	383.	602.60	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	393.	603.82	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Capillary	DB-5	403.	605.54	Ciaznska-Halarewicz and Kowalska, 2003	30. m/0.32 mm/1. μm
Packed	OV-1	130.	597.	Gurevich and Roshchina, 2003	He or N2, Gas-Chrom Q
Capillary	DB-1	50.	578.66	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-1	75.	578.89	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-1	100.	570.79	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-1	125.	538.30	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-5	50.	607.25	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-5	75.	598.20	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-5	100.	609.38	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-5	125.	548.59	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	HP-1	110.	575.77	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	20.	575.3	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	30.	575.0	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	40.	574.9	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	50.	574.71	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	60.	574.8	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	70.	574.97	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	90.	574.76	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	110.	576.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	50.	575.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	70.	575.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	90.	575.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	SE-30	100.	585.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	110.	587.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	80.	582.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	90.	583.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Packed	Porapack Q	200.	570.	Gawdzik and Matynia, 1994	H2; Column length: 1. m
Packed	C78, Branched paraffin	130.	537.5	Reddy, Dutoit, et al., 1992	Chromosorb G HP; Column length: 3.3 m
Capillary	SE-54	110.	597.8	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	SE-54	130.	598.0	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	SE-54	150.	599.6	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	PoraPLOT Q	200.	580.	de Zeeuw, de Nijs, et al., 1988	H2; Column length: 25. m; Column diameter: 0.53 mm
Capillary	PoraPLOT Q	200.	581.	de Zeeuw, de Nijs, et al., 1988	H2; Column length: 25. m; Column diameter: 0.53 mm
Packed	Squalane	80.	538.	Fernández-Sánchez, García-Domínguez, et al., 1987	H2
Capillary	Apiezon L + KF	60.	591.	Svetlova, Samusenko, et al., 1986	30. m/0.25 mm/0.06 μm
Packed	SE-30	150.	580.	Tiess, 1984	Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
Packed	Apolane	100.	541.	Castello and D'Amato, 1983	He, Chromosorb G; Column length: 3. m
Packed	Apolane	200.	542.	Castello and D'Amato, 1983	He, Chromosorb G; Column length: 3. m
Packed	Squalane	100.	533.	Castello and D'Amato, 1983	He, Chromosorb G; Column length: 3. m
Packed	Squalane	125.	534.	Castello and D'Amato, 1983	He, Chromosorb G; Column length: 3. m
Packed	Squalane	200.	544.	Castello and D'Amato, 1983	He, Chromosorb G; Column length: 3. m
Packed	SE-30	100.	579.	Winskowski, 1983	Gaschrom Q; Column length: 2. m
Packed	Porapack Q	200.	556.	Goebel, 1982	N2
Packed	Triacontane	80.	543.	Castello and D'Amato, 1979	He, Chromosorb W AW (60-80 mesh); Column length: 3. m
Packed	Squalane	80.	557.	Castello and D'Amato, 1979	He, Chromosorb W AW (60-80 mesh); Column length: 3. m
Packed	Squalane	100.	552.3	Gröbler and Bálizs, 1979	Column length: 1. m
Packed	SE-30	150.	574.	Haken, Nguyen, et al., 1979	Celatom AW silanized; Column length: 3.7 m
Packed	Apiezon L	120.	552.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	160.	553.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	130.	551.	Bogoslovsky, Anvaer, et al., 1978
Packed	SE-30	150.	569.	Haken, Ho, et al., 1975	Column length: 3.7 m
Packed	Squalane	50.	533.	Mira and Sanchez, 1970	Chromosorb G
Packed	Apiezon L	100.	551.	Brown, Chapman, et al., 1968	N2, DCMS-treated Chromosorb W; Column length: 2.3 m
Packed	Apiezon L	150.	554.	Brown, Chapman, et al., 1968	N2, DCMS-treated Chromosorb W; Column length: 2.3 m
Packed	DC-200	120.	590.	Reymond, Mueggler-Chavan, et al., 1966	Celite; Column length: 4. m
Packed	SE-30	80.	575.	Viani, Müggler-Chavan, et al., 1965	He, Chromosorb P; Column length: 6. m
Packed	Apiezon L	130.	551.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	70.	547.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	130.	548.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)
Packed	Apiezon L	70.	549.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CBP-1	554.	Shimadzu, 2003	25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; T_end: 200. C
Capillary	SE-54	602.	Rembold, Wallner, et al., 1989	30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; T_end: 250. C
Capillary	OV-101	543.	Ohnishi and Shibamoto, 1984	2. K/min; Column length: 50. m; Column diameter: 0.23 mm; T_start: 80. C; T_end: 200. C
Capillary	OV-101	543.	Ohnishi and Shibamoto, 1984	2. K/min; Column length: 50. m; Column diameter: 0.23 mm; T_start: 80. C; T_end: 200. C

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	582.7	Castello, Timossi, et al., 1988	N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified

Kovats' RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-Wax	40.	917.39	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	50.	922.33	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	60.	925.59	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	70.	928.27	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	80.	931.34	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	90.	935.77	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	100.	940.31	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	110.	943.44	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	120.	946.71	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	130.	949.95	Ciaznska-Halarewicz and Kowalska, 2003	Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-Wax	75.	937.60	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-Wax	100.	938.60	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	DB-Wax	125.	947.76	Ciazynska-Halarewicz, Borucka, et al., 2002	30. m/0.32 mm/1. μm, He
Capillary	HP-Innowax	110.	932.3	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	50.	919.8	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	70.	923.7	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	90.	927.8	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	Supelcowax-10	60.	919.	Castello, Vezzani, et al., 1991	N2; Column length: 60. m; Column diameter: 0.75 mm
Packed	Carbowax 20M	75.	930.	Goebel, 1982	N2, Kieselgur (60-100 mesh); Column length: 2. m

Kovats' RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CBP-20	905.	Shimadzu, 2003	25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; T_end: 200. C
Capillary	DB-Wax	881.	Shimoda and Shibamoto, 1990	He, 40. C @ 6. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 190. C
Capillary	DB-Wax	900.	Tatsuka, Suekane, et al., 1990	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	DB-Wax	900.	Tatsuka, Suekane, et al., 1990	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	DB-Wax	893.	Umano and Shibamoto, 1987	He, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Packed	PEG-20M	908.	Galt and MacLeod, 1984	N2, Celite, 70. C @ 9. min, 10. K/min; Column length: 5.5 m; T_end: 175. C

Kovats' RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	PEG-20M	891.	Slizhov and Gavrilenko, 2001	He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified
Capillary	Supelcowax-10	923.3	Castello, Timossi, et al., 1988	N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	622.	Bylaite and Meyer, 2006	30. m/0.25 mm/1. μm, 50. C @ 1. min, 10. K/min, 290. C @ 10. min
Capillary	CP-Sil 8CB-MS	600.	Elmore, Cooper, et al., 2005	0. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
Capillary	HP-5	601.	Insausti, Goñi, et al., 2005	50. m/0.32 mm/1.05 μm, He, 35. C @ 15. min, 8. K/min, 220. C @ 5. min
Capillary	HP-5	605.	Solina, Baumgartner, et al., 2005	25. m/0.2 mm/1. μm, He, 5. K/min, 280. C @ 5. min; T_start: 40. C
Capillary	CP-Sil 8CB-MS	604.	Hierro, de la Hoz, et al., 2004	60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
Capillary	HP-5	597.	Siegmund and Murkovic, 2004	30. m/0.25 mm/0.1 μm, -30. C @ 1. min, 10. K/min, 250. C @ 5. min
Capillary	CP-Sil 8CB-MS	602.	Bruna, Hierro, et al., 2003	60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
Capillary	Petrocol DH	581.6	Censullo, Jones, et al., 2003	50. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
Capillary	HP-5	596.	Isidorov, Vinogorova, et al., 2003	25. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 150. C
Capillary	CP Sil 5 CB	560.	Pino, Almora, et al., 2003	60. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Capillary	DB-5	594.7	Xu, van Stee, et al., 2003	30. m/0.25 mm/1. μm, He, 2.5 K/min; T_start: 50. C; T_end: 200. C
Capillary	CP Sil 8 CB	605.	Elmore, Campo, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	CP Sil 8 CB	605.	Elmore, Campo, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	CP Sil 8 CB	606.	Oruna-Concha, Ames, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 8. min, 4. K/min, 250. C @ 10. min
Capillary	BPX-5	604.	Ames, Guy, et al., 2001	50. m/0.32 mm/0.5 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min
Capillary	CP-Sil 8CB-MS	604.	Bruna, Hierro, et al., 2001	60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	SPB-1	569.	Larráyoz, Addis, et al., 2001	30. m/0.32 mm/4. μm, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min
Capillary	CP Sil 8 CB	602.	Elmore, Mottram, et al., 2000	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	SPB-5	600.	Verdier-Metz., Coulon, et al., 1998	60. m/0.32 mm/1. μm, He, 40. C @ 5. min, 3. K/min, 200. C @ 2. min
Capillary	DB-5	603.	Madruga and Mottram, 1998	30. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
Capillary	DB-1	575.	Bartelt, 1997	30. m/0.32 mm/5. μm, He, 35. C @ 1. min, 10. K/min; T_end: 270. C
Capillary	DB-1	577.	Helmig, Pollock, et al., 1996	30. m/0.25 mm/1. μm, 6. K/min; T_start: -50. C; T_end: 180. C
Capillary	OV-101	585.	Misharina, Golovnya, et al., 1992	50. m/0.31 mm/0.5 μm, He, 4. K/min; T_start: 50. C; T_end: 250. C
Capillary	DB-1	572.	Zhang and Ho, 1991	60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; T_start: 40. C
Capillary	DB-5	579.	Guichard and Souty, 1988	H2, 30. C @ 5. min, 1.5 K/min; Column length: 0.32 m; Column diameter: 1. mm; T_end: 180. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-1	570.	Place, Imhof, et al., 2003	60. m/0.32 mm/1. μm, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min)
Capillary	HP-5	601.	Engel, Baty, et al., 2002	30. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min)
Capillary	CP Sil 8 CB	611.	Duckham, Dodson, et al., 2001	60. m/0.25 mm/0.25 μm; Program: 0C => rapidly => 40C(8min) => 4C/min => 250C(10min)
Packed	SE-30	576.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	897.	Mahadevan and Farmer, 2006	60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
Capillary	Supelcowax-10	903.	Elmore, Nisyrios, et al., 2005	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	DB-Wax	905.	Malliaa, Fernandez-Garcia, et al., 2005	60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
Capillary	DB-Wax	926.	Malliaa, Fernandez-Garcia, et al., 2005	60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
Capillary	Carbowax	912.7	Censullo, Jones, et al., 2003	60. m/0.25 mm/0.5 μm, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min
Capillary	CP-Wax 52CB	885.	Liu, Yang, et al., 2001	H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; T_start: 50. C; T_end: 200. C
Capillary	DB-Wax	915.	Beauchene, Grua-Priol, et al., 2000	60. m/0.32 mm/0.5 μm, He, 3. K/min, 160. C @ 5. min; T_start: 30. C
Capillary	DB-Wax	894.	Cha, Kim, et al., 1998	60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min
Capillary	FFAP	908.	Ott, Fay, et al., 1997	30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
Capillary	DB-Wax	888.	Shimoda, Peralta, et al., 1996	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 50. C; T_end: 230. C
Capillary	DB-Wax	875.	Shimoda, Shigematsu, et al., 1995	60. m/0.25 mm/0.25 μm, 2. K/min; T_start: 50. C; T_end: 230. C
Capillary	DB-Wax	905.	Iwaoka, Hagi, et al., 1994	He, 40. C @ 5. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	DB-Wax	900.	Sumitani, Suekane, et al., 1994	He, 40. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	CP-WAX 57CB	893.	Baltes and Mevissen, 1988	He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; T_end: 210. C
Packed	Carbowax 20M	882.	van den Dool and Kratz, 1963	Celite 545, 4.6 K/min; T_start: 75. C; T_end: 228. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	905.	Bianchi, Cantoni, et al., 2007	30. m/0.25 mm/0.25 μm; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 220C(1min)
Capillary	Supelcowax-10	901.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	907.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	905.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	908.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	CP-Wax 52CB	903.	Verzera, Ziino, et al., 2004	60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
Capillary	DB-Wax	904.	Radovic, Careri, et al., 2001	30. m/0.25 mm/0.25 μm; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	FFAP	882.	Yasuhara, 1987	50. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Polydimethyl siloxane	105.	577.	Tello, Lebron-Aguilar, et al., 2009
Capillary	Polydimethyl siloxane	75.	576.	Tello, Lebron-Aguilar, et al., 2009
Capillary	Polydimethyl siloxane	90.	577.	Tello, Lebron-Aguilar, et al., 2009
Capillary	Methyl Silicone	100.	575.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	120.	580.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	140.	577.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	80.	576.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	DB-1	60.	578.	Shimadzu, 2003, 2	60. m/0.32 mm/1. μm, He
Capillary	OV-1	60.	575.	Amboni, Junkes, et al., 2002
Packed	Synachrom	150.	555.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	Synachrom	150.	559.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	DC-400	150.	560.	Anderson, 1968	Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	573.	Bramston-Cook, 2013	60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
Capillary	HP-5 MS	602.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min
Capillary	VF-5 MS	592.	Leffingwell and Alford, 2011	60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; T_start: 30. C
Capillary	VF-5 MS	592.	Leffingwell and Alford, 2011	60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; T_start: 30. C
Capillary	OV-101	578.	Zenkevich, Eliseenkov, et al., 2011	25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; T_start: 40. C; T_end: 240. C
Capillary	OV-101	578.	Zenkevich, Eliseenkov, et al., 2011	25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; T_start: 40. C; T_end: 240. C
Capillary	5 % Phenyl methyl siloxane	600.	Ramirez R. and Cava R., 2007	30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	SPB-5	598.	Vasta, Ratel, et al., 2007	60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 230. C @ 5. min
Capillary	SPB-5	598.	Vasta, Ratel, et al., 2007	60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 230. C @ 5. min
Capillary	HP-5	591.	Isidorov, Purzynska, et al., 2006	30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	HP-5	601.8	Leffingwell and Alford, 2005	60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
Capillary	MDN-5	589.	van Loon, Linssen, et al., 2005	60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min
Capillary	5 % Phenyl methyl siloxane	597.	Ramírez, Estévez, et al., 2004	0. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	DB-5	600.	Joffraud, Leroi, et al., 2001	60. m/0.32 mm/1. μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	HP-5	600.	García, Martín, et al., 2000	60. m/0.32 mm/1. μm, He, 3. K/min; T_start: 40. C; T_end: 240. C
Capillary	BP-1	571.	Health Safety Executive, 2000	50. m/0.22 mm/0.75 μm, He, 5. K/min; T_start: 50. C; T_end: 200. C
Capillary	OV-101	569.	Tamura, Boonbumrung, et al., 2000	Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	Methyl Silicone	570.06	Baraldi, Rapparini, et al., 1999	60. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; T_end: 220. C
Capillary	SE-54	604.	Ding, Deng, et al., 1998	35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; T_end: 250. C
Capillary	DB-1	575.	Robacker and Bartelt, 1997	30. m/0.32 mm/0.5 μm, He, 35. C @ 1. min, 10. K/min; T_end: 200. C
Capillary	SE-54	613.	Bellesia, Pinetti, et al., 1996	25. m/0.2 mm/0.5 μm, He, 35. C @ 2. min, 5. K/min; T_end: 250. C
Capillary	HP-5	603.	Larsen and Frisvad, 1995	35. C @ 2. min, 6. K/min; T_end: 200. C
Capillary	DB-1	564.	Yu and Ho, 1995	60. m/0.25 mm/1. μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
Capillary	DB-1	576.	Ciccioli, Cecinato, et al., 1992	60. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; T_end: 240. C
Capillary	DB-5	592.	Macku and Shibamoto, 1991	He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 160. C
Capillary	DB-1	570.	Habu, Flath, et al., 1985	3. K/min; Column length: 50. m; Column diameter: 0.32 mm; T_start: 0. C; T_end: 250. C
Capillary	OV-101	572.	del Rosario, de Lumen, et al., 1984	He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; T_end: 225. C
Capillary	SF96+Igepal	575.	Lorenz, Stern, et al., 1983	45. C @ 30. min, 2. K/min; Column length: 213. m; Column diameter: 0.7 mm; T_end: 200. C
Capillary	SF96+Igepal	577.	Lorenz, Stern, et al., 1983	45. C @ 30. min, 2. K/min; Column length: 213. m; Column diameter: 0.7 mm; T_end: 200. C
Capillary	SE-30	580.	Alves and Jennings, 1979	Helium, 2. K/min; T_start: 70. C; T_end: 170. C
Capillary	SF-96	580.	Donetzhuber, Johansson, et al., 1976	Nitrogen, 3. K/min, 130. C @ 40. min; Column length: 111. m; Column diameter: 0.76 mm; Initial hold: 8. min

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5	622.	Fang, Pu, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (1 min) 2 0C/min -> 100 0C (5 min) 5 0C/min -> 170 0C
Capillary	HP-5 MS	602.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5	583.	Miyazaki, Plotto, et al., 2011	60. m/0.25 mm/1.00 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
Capillary	HP-5	603.	Rotsatschakul, Visesanguan, et al., 2009	60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
Capillary	Squalane	569.	Chen, 2008	Program: not specified
Capillary	HP-5	597.	Ventanas, Estevez, et al., 2008	50. m/0.32 mm/1.05 μm, Helium; Program: 40 0C (10 min) 5 0C/min -> 200 0C 15 0C/min -> 250 0C (10 min)
Capillary	Methyl Silicone	551.	Chen and Feng, 2007	Program: not specified
Capillary	DB-5 MS	600.	Liu, Xu, et al., 2007	60. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 6 0C/min -> 100 0C 4 0C/min -> 180 0C 8 0C/min -> 250 0C (12 min)
Capillary	BPX-5	600.	van Ruth, Floris, et al., 2006	60. m/0.32 mm/1. μm, He; Program: 40C(4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250C
Capillary	Methyl Silicone	577.	Blunden, Aneja, et al., 2005	60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
Capillary	BPX-5	604.	Duflos, Moine, et al., 2005	60. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 5C/min => 100C => 20C/min => 280C (5min)
Capillary	HP-5	590.	Thierry, Maillard, et al., 2005	60. m/0.32 mm/1. μm; Program: not specified
Capillary	HP-5	598.	Garcia-Estaban, Ansorena, et al., 2004	50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min)
Capillary	DB-5	598.	Garcia-Estaban, Ansorena, et al., 2004, 2	50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min)
Capillary	HP-1	575.	Junkes, Amboni, et al., 2004	Program: not specified
Capillary	BPX-5	606.	Machiels, Istasse, et al., 2004	60. m/0.32 mm/1. μm, He; Program: 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min)
Capillary	SE-30	579.	Vinogradov, 2004	Program: not specified
Capillary	Polydimethyl siloxane	575.	Junkes, Castanho, et al., 2003	Program: not specified
Capillary	RTX-5 MS	601.	Machiels and Istasse, 2003	60. m/0.25 mm/0.5 μm, He; Program: 35C (3min) => 10C/min => 50C => 4C/min => 200C => 50C/min => 250C (10min)
Capillary	DB-5MS	590.	Young, Lane, et al., 2003	30. m/0.25 mm/1. μm; Program: 50C => 3C/min => 160C => 6C/min => 250C => 25C/min => 325C
Capillary	Methyl phenyl siloxane (not specified)	596.	Poligne, Collignan, et al., 2002	Program: not specified
Capillary	Methyl Silicone	551.	N/A	Program: not specified
Capillary	CP Sil 8 CB	612.	Duckham, Dodson, et al., 2001	60. m/0.25 mm/0.25 μm; Program: not specified
Capillary	BPX-5	582.	van Ruth, Grossmann, et al., 2001	60. m/0.32 mm/1. μm, He; Program: -30C(1min) => 100C/min => 40C(4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250C
Capillary	Polydimethyl siloxane	591.	Spanier, Shahidi, et al., 2001	Program: not specified
Capillary	CP-Sil5 CB MS	578.	Tirillini, Verdelli, et al., 2000	50. m/0.32 mm/0.4 μm; Program: 0C (3min) => 3C/min => 50C => 5C/min => 220C (30min)
Capillary	DB-5	589.	Young and Baumeister, 1999	30. m/0.53 mm/1. μm; Program: -40C(10min) => 70C/min => 40C(5min) => 3C/min => 180C => 6C/min => 280C(5min)
Capillary	SE-54	600.	Ding, Deng, et al., 1998	Column length: 25. m; Column diameter: 0.31 mm; Program: not specified
Capillary	SE-54	604.	Ding, Deng, et al., 1998	Column length: 25. m; Column diameter: 0.31 mm; Program: not specified
Capillary	SPB-1	572.	Flanagan, Streete, et al., 1997	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
Capillary	Polydimethyl siloxanes	578.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Polydimethyl siloxanes	578.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Methyl Silicone	578.	Misharina, 1995	Program: not specified
Capillary	DB-1	570.	Ciccioli, Cecinato, et al., 1994	60. m/0.32 mm/0.25 μm; Program: not specified
Capillary	DB-1	570.	Ciccioli, Brancaleoni, et al., 1993	60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
Capillary	SPB-1	572.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
Capillary	SPB-1	579.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Capillary	DB-1	559.	Kawai, Ishida, et al., 1991	60. m/0.25 mm/0.25 μm; Program: not specified
Capillary	DB-1	560.	Kawai, Ishida, et al., 1991	60. m/0.25 mm/0.25 μm; Program: not specified
Capillary	CP Sil 8 CB	598.	Weller and Wolf, 1989	40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
Capillary	methyl silicone oil with 5% Igepal	575.	Schultz, Flath, et al., 1988	Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillary	methyl silicone oil with 5% Igepal	577.	Schultz, Flath, et al., 1988	Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillary	DB-1	567.	Takeoka, Flath, et al., 1988	30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
Capillary	DB-1	568.	Takeoka, Flath, et al., 1988	30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
Capillary	SE-30	552.	P'yanova, Zvereva, et al., 1987	Column length: 25. m; Column diameter: 0.25 mm; Program: not specified
Capillary	OV-101	579.	Shibamoto, 1987	Program: not specified
Capillary	SF96+Igepal	580.	Flath, Altieri, et al., 1984	Column length: 152. m; Column diameter: 0.76 mm; Program: 25C(1min) => 5C/min => 50C (4min) => 1.25C/min => 180C
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	579.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	OV-1	579.	Ramsey and Flanagan, 1982	Program: not specified
Capillary	SE-30	575.	Heydanek and McGorrin, 1981	He; Column length: 50. m; Column diameter: 0.5 mm; Program: -10C (8min) => 12C/min => 26C => 3C/min => 170C (30min)

Normal alkane RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-Wax	60.	924.	Shimadzu, 2003, 2	50. m/0.32 mm/1. μm, He

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-FFAP	914.	Wanakhachornkrai and Lertsiri, 9999	25. m/0.32 mm/0.50 μm, Helium, 15. K/min; T_start: 45. C; T_end: 220. C
Capillary	HP-Innowax	908.	Feng, Zhuang, et al., 2011	60. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 3. K/min, 220. C @ 5. min
Capillary	ZB-Wax	918.	Marin, Pozrl, et al., 2008	60. m/0.32 mm/0.50 μm, Helium, 40. C @ 5. min, 4. K/min, 220. C @ 5. min
Capillary	CP-Wax 52CB	893.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	CP-Wax 52CB	906.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	CP-Wax 52CB	906.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	CP-Wax 52CB	906.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	DB-Wax	918.	Qian and Wang, 2005	60. m/0.32 mm/0.50 μm, Nitrogen, 35. C @ 4. min, 2. K/min, 235. C @ 30. min
Capillary	DB-Wax	945.	Rizzolo, Cambiaghi, et al., 2005	60. m/0.53 mm/1. μm, 50. C @ 10. min, 3. K/min; T_end: 180. C
Capillary	Supelcowax-10	920.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	TC-Wax	907.	Ishikawa, Ito, et al., 2004	60. m/0.25 mm/0.5 μm, He, 40. C @ 8. min, 3. K/min; T_end: 230. C
Capillary	DB-Wax	899.	Tanaka, Yamauchi, et al., 2003	30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; T_end: 250. C
Capillary	DB-Wax	901.	Tanaka, Yamauchi, et al., 2003	30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; T_end: 250. C
Capillary	HP-FFAP	914.	Wanakhachornkrai and Lertsiri, 2003	25. m/0.32 mm/0.5 μm, He, 15. K/min; T_start: 45. C; T_end: 220. C
Capillary	FFAP	888.	Lecanu, Ducruet, et al., 2002	30. m/0.32 mm/1. μm, He, 35. C @ 3. min, 5. K/min; T_end: 240. C
Capillary	HP-Wax	866.	Sanz, Maeztu, et al., 2002	60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; T_end: 190. C
Capillary	TC-Wax	901.	Suhardi, Suzuki, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 230. C @ 10. min
Capillary	HP-Wax	866.	Maeztu, Sanz, et al., 2001	60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; T_end: 190. C
Capillary	HP-Wax	866.	Sanz, Ansorena, et al., 2001	60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; T_end: 190. C
Capillary	Supelcowax-10	906.	Girard and Durance, 2000	60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; T_end: 200. C
Capillary	DB-Wax	912.	Tamura, Boonbumrung, et al., 2000	Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	DB-Wax	890.	Iwatsuki, Mizota, et al., 1999	4. K/min; Column length: 30. m; Column diameter: 0.53 mm; T_start: 60. C; T_end: 210. C
Capillary	DB-Wax	923.	Umano, Nakahara, et al., 1999	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	DB-Wax	911.	Horiuchi, Umano, et al., 1998	60. m/0.25 mm/1. μm, He, 3. K/min, 200. C @ 40. min; T_start: 50. C
Capillary	DB-Wax	953.	Molleken U., Sinnwell V., et al., 1998	30. m/0.25 mm/0.25 μm, N2, 3. K/min; T_start: 45. C; T_end: 220. C
Capillary	DB-Wax	912.	Umano, Hagi, et al., 1995	He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	Carbowax 20M	888.	Kawakami, Kobayashi, et al., 1993	He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_end: 180. C
Capillary	Carbowax 20M	888.	Kawakami and Kobayashi, 1991	He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_end: 180. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	889.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-Wax	903.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-Innowax	910.	Feng, Zhuang, et al., 2011	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-Wax	894.	Miyazaki, Plotto, et al., 2011	60. m/0.25 mm/0.50 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
Capillary	CP-Wax 52 CB	906.	Povolo, Cabassi, et al., 2011	Program: not specified
Capillary	HP-Innowax	909.	Xiao, Dai, et al., 2011	60. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 3 0C/min -> 150 0C 5 0C/min -> 220 0C (5 min)
Capillary	Supelcowax 10	882.	Soria, Martinez-Castro, et al., 2008	50. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
Capillary	Supelcowax-10	901.	Berard, Bianchi, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	907.	Berard, Bianchi, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
Capillary	DB-Wax	909.	Gonzalez-Rios, Suarez-Quiroz, et al., 2007	30. m/0.25 mm/0.25 μm, Hydrogen; Program: 44 0C 3 0C/min -> 170 0C 8 0C/min -> 250 0C
Capillary	DB-Wax	908.	Gonzalez-Rios, Suarez-Quiroz, et al., 2007	30. m/0.25 mm/0.25 μm, Hydrogen; Program: not specified
Capillary	HP-Innowax	894.	Viegas and Bassoli, 2007	60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min)
Capillary	HP-Innowax	875.	Viegas and Bassoli, 2007	60. m/0.32 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax-10	881.	Kourkoutas, Bosnea, et al., 2006	60. m/0.32 mm/0.25 μm, He; Program: 35C(3min) => 5C/min => 110C => 10C/min => 240C (10min)
Capillary	Innowax	920.	Junkes, Amboni, et al., 2004	Program: not specified
Capillary	DB-Wax	904.	Kim. J.H., Ahn, et al., 2004	60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C
Capillary	Carbowax 20M	908.	Vinogradov, 2004	Program: not specified
Capillary	CP-Wax 52CB	908.	Muresan, Eillebrecht, et al., 2000	50. m/0.32 mm/1.2 μm; Program: 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min)
Capillary	Carbowax 20M	908.	Shibamoto, 1987	Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	930.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 20M	908.	Ramsey and Flanagan, 1982	Program: not specified

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Notes

Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
T	Temperature
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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2-Butanone

Data at NIST subscription sites:

Gas phase thermochemistry data

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Reaction thermochemistry data

Individual Reactions

Free energy of reaction

Free energy of reaction

Gas phase ion energetics data

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

Ion clustering data

Clustering reactions

Free energy of reaction

Free energy of reaction

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

Help

Credits

Additional Data

Vibrational and/or electronic energy levels

Trans form Symmetry: Cs Symmetry Number σ = 1

Notes

Gas Chromatography

Kovats' RI, non-polar column, isothermal

Kovats' RI, non-polar column, temperature ramp

Kovats' RI, non-polar column, custom temperature program

Kovats' RI, polar column, isothermal

Kovats' RI, polar column, temperature ramp

Kovats' RI, polar column, custom temperature program

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

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

Van Den Dool and Kratz RI, polar column, temperature ramp

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

Normal alkane RI, non-polar column, isothermal

Normal alkane RI, non-polar column, temperature ramp

Normal alkane RI, non-polar column, custom temperature program

Normal alkane RI, polar column, isothermal

Normal alkane RI, polar column, temperature ramp

Normal alkane RI, polar column, custom temperature program

References

Notes

Trans form Symmetry: C_s Symmetry Number σ = 1