Acetone

Formula: C₃H₆O
Molecular weight: 58.0791
IUPAC Standard InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
IUPAC Standard InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
CAS Registry Number: 67-64-1
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.
Isotopologues:
- Acetone-D6
Other names: 2-Propanone; β-Ketopropane; Dimethyl ketone; Dimethylformaldehyde; Methyl ketone; Propanone; Pyroacetic ether; (CH3)2CO; Dimethylketal; Ketone propane; Ketone, dimethyl-; Chevron acetone; Rcra waste number U002; UN 1090; Sasetone; Propan-2-one; NSC 135802
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Gas phase thermochemistry data
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 85
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
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Henry's Law data

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

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

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
30.	4600.	L	N/A
27.	5300.	M	N/A
27.		M	N/A
23.		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
32.	5800.	M	N/A
35.	3800.	M	N/A	The data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong.
3.0	3300.	X	N/A
26.	4800.	M	N/A
30.		X	N/A	Value given here as quoted by missing citation.
25.		M	N/A
25.		X	N/A	Value given here as quoted by missing citation.
25.		M	Buttery, Ling, et al., 1969
22.	5000.	X	N/A
3.1		R	N/A
28.		M	N/A
30.		R	N/A

Gas phase ion energetics data

Go To: Top, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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
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 C₃H₆O⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.703 ± 0.006	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	194.	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	186.9	kcal/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.00152	EFD	Desfrancois, Abdoul-Carime, et al., 1994	EA: 1.5 meV. Dipole-bound state.; B

Proton affinity at 298K

Proton affinity (kcal/mol)	Reference	Comment
>194.8	Bouchoux, Buisson, et al., 2003	MM
>194.6	Bouchoux, Buisson, et al., 2003	MM
>194.2 ± 0.05	Bouchoux, Buisson, et al., 2003	MM
194.0 ± 0.81	Bouchoux and Salpin, 1999	T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
194.0 ± 0.81	Bouchoux and Salpin, 1999	T = 298K; MM

Gas basicity at 298K

Gas basicity (review) (kcal/mol)	Reference	Comment
187.5	Bouchoux, Buisson, et al., 2003	MM
187.0	Bouchoux, Buisson, et al., 2003	MM
186.9 ± 0.05	Bouchoux, Buisson, et al., 2003	MM
186.9 ± 0.36	Bouchoux and Salpin, 1999	T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
186.9 ± 0.36	Bouchoux and Salpin, 1999	T = 298K; MM

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.70	PI	Traeger, McLouglin, et al., 1982	LBLHLM
9.694 ± 0.006	PI	Trott, Blais, et al., 1978	LLK
9.68	PI	Staley, Wieting, et al., 1977	LLK
9.709 ± 0.005	PE	Hernandez, Masclet, et al., 1977	LLK
9.71 ± 0.03	EI	Mouvier and Hernandez, 1975	LLK
9.71 ± 0.01	PE	Mouvier and Hernandez, 1975	LLK
9.71	PE	Tam, Yee, et al., 1974	LLK
9.71	S	Ogata, Kitayama, et al., 1974	LLK
9.700 ± 0.001	PI	Knowles and Nicholson, 1974	LLK
9.705	S	Huebner, Celotta, et al., 1973	LLK
9.71 ± 0.01	PI	Potapov and Sorokin, 1972	LLK
9.75 ± 0.025	PE	Johnstone and Mellon, 1972	LLK
9.72	PE	Brundle, Robin, et al., 1972	LLK
9.74	EI	Johnstone, Mellon, et al., 1971	LLK
9.71 ± 0.01	PE	Cocksey, Eland, et al., 1971	LLK
9.74 ± 0.03	EI	Johnstone, Mellon, et al., 1970	RDSH
9.68	PE	Dewar and Worley, 1969	RDSH
9.71 ± 0.01	PI	Potapov, Filyugina, et al., 1968	RDSH
9.7 ± 0.1	EI	Dorman, 1965	RDSH
9.68 ± 0.02	PI	Murad and Inghram, 1964	RDSH
9.67	PE	Al-Joboury and Turner, 1964	RDSH
9.71 ± 0.03	PI	Vilesov, 1960	RDSH
9.71 ± 0.03	PI	Vilesov and Terenin, 1957	RDSH
9.69 ± 0.01	PI	Watanabe, 1954	RDSH
9.705	S	Watanabe, 1954	RDSH
9.8	PE	Bieri, Asbrink, et al., 1982	Vertical value; LBLHLM
9.72	PE	Kobayashi, 1978	Vertical value; LLK
9.68	PE	Benoit and Harrison, 1977	Vertical value; LLK
9.71 ± 0.02	PE	Young and Cheng, 1976	Vertical value; LLK
9.5	PE	Rao, 1975	Vertical value; LLK
9.70	PE	Kimura, Katsumata, et al., 1975	Vertical value; LLK
9.709	PE	Aue, Webb, et al., 1975	Vertical value; LLK
9.71	PE	Kelder, Cerfontain, et al., 1974	Vertical value; LLK
9.72	PE	Hentrich, Gunkel, et al., 1974	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	15.61	?	PE	Powis and Danby, 1979	LLK
CH₃⁺	15.2	?	EI	Majer, Olavesen, et al., 1971	LLK
CH₃⁺	14.93	?	EI	Potzinger and Bunau, 1969	RDSH
CH₃⁺	15.36	?	EI	Haney and Franklin, 1969	RDSH
C₂H₂O⁺	10.7 ± 0.1	CH₄	EI	Shigorin, Filyugina, et al., 1966	RDSH
C₂H₃⁺	16.9	?	EI	Kanomata, 1961	RDSH
C₂H₃O⁺	10.38	CH₃	PI	Traeger, McLouglin, et al., 1982	LBLHLM
C₂H₃O⁺	12.22	CH₃	PE	Powis and Danby, 1979	LLK
C₂H₃O⁺	10.52 ± 0.02	CH₃	PI	Trott, Blais, et al., 1978	LLK
C₂H₃O⁺	10.36	CH₃	PI	Staley, Wieting, et al., 1977	LLK
C₂H₃O⁺	10.30	CH₃	EI	Mouvier and Hernandez, 1975	LLK
C₂H₃O⁺	10.42 ± 0.03	CH₃	PI	Potapov and Sorokin, 1972	LLK
C₂H₃O⁺	10.28 ± 0.05	CH₃	EI	Johnstone and Mellon, 1972	LLK
C₂H₃O⁺	11.3	CH₃	EI	Majer, Olavesen, et al., 1971	LLK
C₂H₃O⁺	10.28	CH₃	EI	Johnstone, Mellon, et al., 1970	RDSH
C₂H₃O⁺	10.42	CH₃	PI	Potapov, Filyugina, et al., 1968	RDSH
C₂H₃O⁺	10.2 ± 0.1	CH₃	EI	Dorman, 1965	RDSH
C₂H₃O⁺	10.37	CH₃	PI	Murad and Inghram, 1964, 2	RDSH
C₃H₄O⁺	15.2 ± 0.15	H₂	EI	Shigorin, Filyugina, et al., 1966	RDSH
C₃H₅O⁺	13.1 ± 0.2	H	EI	Potapov and Shigorin, 1966	RDSH

De-protonation reactions

C₃H₅O^- + = Acetone

By formula: C₃H₅O^- + H⁺ = C₃H₆O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	368.8 ± 2.1	kcal/mol	D-EA	Brinkman, Berger, et al., 1993	gas phase; B
Δ_rH°	369.0 ± 2.1	kcal/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	369.6 ± 2.6	kcal/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	367.6 ± 1.8	kcal/mol	EIAE	Muftakhov, Vasil'ev, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	361.9 ± 2.0	kcal/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	362.4 ± 2.0	kcal/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B

Ion clustering data

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

Data compiled as indicated in comments:
RCD - Robert C. Dunbar
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

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.2 ± 4.5	kcal/mol	RAK	Ho, Yang, et al., 1997	RCD

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	28.3	kcal/mol	HPMS	Bauschlicher, Bouchard, et al., 1991	gas phase; laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	30.7	cal/mol*K	HPMS	Bauschlicher, Bouchard, et al., 1991	gas phase; laser desorption; M

CH₆N⁺ + Acetone = (CH₆N⁺ • Acetone )

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.0	kcal/mol	PHPMS	Meot-Ner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.2	cal/mol*K	PHPMS	Meot-Ner, 1984	gas phase; M

CN^- + Acetone = (CN^- • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.7 ± 3.5	kcal/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.5	cal/mol*K	N/A	Larson and McMahon, 1987	gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.0 ± 2.3	kcal/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M

C₂H₃O⁺ + Acetone = (C₂H₃O⁺ • Acetone )

By formula: C₂H₃O⁺ + C₃H₆O = (C₂H₃O⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.5	kcal/mol	PI	Trott, Blais, et al., 1978	gas phase; M

+ Acetone = ( • Acetone )

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.7 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.9	cal/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.1 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B

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

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.8	kcal/mol	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.9	cal/mol*K	PHPMS	Meot-ner, 1988	gas phase; M

C₂H₇OS⁺ + Acetone = (C₂H₇OS⁺ • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.1	kcal/mol	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.5	cal/mol*K	PHPMS	Lau, Saluja, et al., 1980	gas phase; M

C₃H₅O⁺ + Acetone = (C₃H₅O⁺ • Acetone )

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

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
8.3	295.	FA	Mackay, Rakshit, et al., 1982	gas phase; M

C₃H₅O^- + Acetone = (C₃H₅O^- • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>25.90	kcal/mol	IMRB	Sheldon and Bowie, 1983	gas phase; MeOH..F- + Me2CO ->; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	>19.70	kcal/mol	IMRB	Sheldon and Bowie, 1983	gas phase; MeOH..F- + Me2CO ->; B

C₃H₆O⁺ + Acetone = (C₃H₆O⁺ • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.4	kcal/mol	PI	Trott, Blais, et al., 1978	gas phase; Δ_rH>; M

C₃H₇O⁺ + Acetone = (C₃H₇O⁺ • Acetone )

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30.7	kcal/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1991	gas phase; M
Δ_rH°	30.0	kcal/mol	PHPMS	Szulejko and McMahon, 1991	gas phase; M
Δ_rH°	29.6	kcal/mol	PHPMS	Hiraoka and Takimoto, 1986	gas phase; M
Δ_rH°	31.5	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
Δ_rH°	30.1	kcal/mol	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.2	cal/mol*K	PHPMS	Meot-Ner (Mautner) and Sieck, 1991	gas phase; M
Δ_rS°	30.6	cal/mol*K	PHPMS	Szulejko and McMahon, 1991	gas phase; M
Δ_rS°	29.3	cal/mol*K	PHPMS	Hiraoka and Takimoto, 1986	gas phase; M
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
Δ_rS°	30.4	cal/mol*K	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	22.3	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

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

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.2	kcal/mol	PHPMS	Hiraoka, Morise, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.0	cal/mol*K	PHPMS	Hiraoka, Morise, et al., 1986	gas phase; M

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

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.5	kcal/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.0	cal/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M

C₃H₇O₂⁺ + Acetone = (C₃H₇O₂⁺ • Acetone )

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30.0	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°	29.0	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°	21.4	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

C₃H₉Si⁺ + Acetone = (C₃H₉Si⁺ • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	45.0	kcal/mol	PHPMS	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	29.4	cal/mol*K	N/A	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

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

C₃H₉Sn⁺ + Acetone = (C₃H₉Sn⁺ • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37.4	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°	30.9	cal/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	21.2	kcal/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.1 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.5	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.0 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.7	kcal/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.0	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

C₄H₉O⁺ + Acetone = (C₄H₉O⁺ • Acetone )

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.0	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°	30.6	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°	21.9	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

C₄H₉O⁺ + Acetone = (C₄H₉O⁺ • Acetone )

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	29.4	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°	29.1	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

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.5 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.8	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.0 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.8	kcal/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.4	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

C₅H₁₁O⁺ + Acetone = (C₅H₁₁O⁺ • Acetone )

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	28.5	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°	29.0	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°	19.9	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

C₆H₅NO₂^- + Acetone = (C₆H₅NO₂^- • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.20 ± 0.20	kcal/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.3	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.40 ± 0.40	kcal/mol	TDAs	Sieck, 1985	gas phase; B

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14. ± 2.	kcal/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.2	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	19.6	cal/mol*K	PHPMS	French, Ikuta, et al., 1982	gas phase; M
Δ_rS°	17.1	cal/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Δ_rS°	19.7	cal/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.08 ± 0.20	kcal/mol	TDAs	Bofdanov and McMahon, 2002	gas phase; B
Δ_rG°	7.30	kcal/mol	TDAs	Hiraoka, Morise, et al., 1986	gas phase; B
Δ_rG°	8.80 ± 0.30	kcal/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	8.2 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984, 2	gas phase; B,M
Δ_rG°	7.9 ± 2.0	kcal/mol	TDAs	French, Ikuta, et al., 1982	gas phase; B

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.5 ± 1.0	kcal/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.3	cal/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.4 ± 2.2	kcal/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; B

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.4 ± 2.0	kcal/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy estimated; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.	cal/mol*K	N/A	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3.8 ± 4.5	kcal/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy estimated; B

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.8 ± 3.3	kcal/mol	RAK	Lin, Chen, et al., 1997	RCD

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.5 ± 1.0	kcal/mol	CIDT	Chu, 2002	RCD
Δ_rH°	14.9	kcal/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.	cal/mol*K	N/A	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.4	kcal/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	50.2 ± 1.7	kcal/mol	CIDT	Chu, 2002	RCD
Δ_rH°	15.5	kcal/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.	cal/mol*K	N/A	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.0	kcal/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.3 ± 0.5	kcal/mol	CIDT	Chu, 2002	RCD

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.6 ± 1.2	kcal/mol	CIDT	Chu, 2002	RCD

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	28.3	kcal/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.4	cal/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.3	kcal/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.9	cal/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.8	kcal/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.0	cal/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.1	kcal/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.4	cal/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.1	kcal/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.0	cal/mol*K	N/A	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
4.5	215.	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M

+ Acetone = ( • Acetone )

By formula: I^- + C₃H₆O = (I^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.0 ± 1.0	kcal/mol	TDAs	Caldwell, Masucci, et al., 1989	gas phase; B,M

+ Acetone = ( • Acetone )

By formula: K⁺ + C₃H₆O = (K⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.4	kcal/mol	CIDT	Klassen, Anderson, et al., 1996	RCD
Δ_rH°	26.	kcal/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.	cal/mol*K	HPMS	Sunner, 1984	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.	kcal/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	HPMS	Sunner, 1984	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.	kcal/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.	cal/mol*K	HPMS	Sunner, 1984	gas phase; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
9.2	293.	ES/HPMS	Blades, Klassen, et al., 1995	gas phase; M

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

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

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.0	293.	ES/HPMS	Blades, Klassen, et al., 1995	gas phase; M

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.5	kcal/mol	ICR	Staley and Beauchamp, 1975	gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	67. ± 5.	kcal/mol	ICR	Operti, Tews, et al., 1988	gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.0 ± 3.3	kcal/mol	RAK	Lin, Chen, et al., 1997	RCD

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.0	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

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.90 ± 0.10	kcal/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.9	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.20 ± 0.20	kcal/mol	TDAs	Sieck, 1985	gas phase; B

+ Acetone = ( • Acetone )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.2 ± 1.0	kcal/mol	CIDT	Armentrout and Rodgers, 2000	RCD
Δ_rH°	30.8 ± 0.5	kcal/mol	HPMS	Hoyau, Norrman, et al., 1999	See 96KLA/AND?; RCD
Δ_rH°	24.4	kcal/mol	CIDT	Klassen, Anderson, et al., 1996	RCD
Δ_rH°	33.4 ± 0.2	kcal/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21000.	cal/mol*K	HPMS	Hoyau, Norrman, et al., 1999	See 96KLA/AND?; RCD
Δ_rS°	26.1	cal/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
24.1	298.	IMRE	McMahon and Ohanessian, 2000	Anchor alanine=39.89; RCD

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.2 ± 0.1	kcal/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.6	cal/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.7 ± 0.2	kcal/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	30.0	cal/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.7 ± 0.2	kcal/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.3	cal/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

IR Spectrum

Go To: Top, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

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

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

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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible 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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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	NIST Mass Spectrometry Data Center, 1990.
NIST MS number	114413

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

UV/Visible spectrum

Go To: Top, Henry's Law 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 by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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Source	Bayliss and McRae, 1954
Owner	INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference	RAS UV No. 2803
Instrument	Beckman spectrophotometer
Melting point	-94.8
Boiling point	56.0

Vibrational and/or electronic energy levels

Go To: Top, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

Data compiled by: Takehiko Shimanouchi

Symmetry: C_2ν Symmetry Number σ = 2

Sym.	No	Approximate	Selected Freq.		Infrared		Raman		Comments

Species		type of mode	Value	Rating	Value	Phase	Value	Phase

a₁	1	CH3 d-str	3019	C	3018.5 S	gas	3005.5 S	liq.	SF(ν₁₃)
a₁	2	CH3 s-str	2937	D	2937 S	gas	2922 VS p	liq.	SF(ν₁₄)
a₁	3	CO str	1731	C	1731 VS	gas	1710.5 S p	liq.
a₁	4	CH3 d-deform	1435	C	1435 S	gas	1430 S	liq.
a₁	5	CH3 s-deform	1364	C	1363.5 VS	gas	1356 W	liq.	SF(ν₁₆)
a₁	6	CH3 rock	1066	C			1066 M p	liq.
a₁	7	CC str	777	C	777 W	gas	787 VS p	liq.
a₁	8	CCC deform	385	C	385 W	gas	393 W dp	liq.
a₂	9	CH3 d-str	2963	E	ia				CF
a₂	10	CH3 d-deform	1426	E	ia				CF
a₂	11	CH3 rock	877	E	ia				CF
a₂	12	Torsion	105	D	ia				CF, MW: ν₁₀₂
b₁	13	CH3 d-str	3019	C	3018.5 S	gas	3005.5 S dp	liq.	SF(ν₁)
b₁	14	CH3 s-str	2937	D	2937 S	gas	2922 VS	liq.	SF(ν₂)
b₁	15	CH3 d-deform	1410	C	1410 S	gas
b₁	16	CH3 s-deform	1364	C	1363.5 VS	gas			SF(ν₅)
b₁	17	CC str	1216	C	1215.5 VS	gas	1221 M dp	liq.
b₁	18	CH3 rock	891	C	891 M	gas	902.5 W dp	liq.
b₁	19	CO ip-bend	530	C	530 S	gas	531 M dp	liq.
b₂	20	CH3 d-str	2972	C	2972 S	gas	2967 S	liq.
b₂	21	CH3 d-deform	1454	C	1454 S	gas
b₂	22	CH3 rock	1091	C	1090.5 M	gas
b₂	23	CO op-bend	484	C	484 W	gas	493 W dp	liq.
b₂	24	Torsion	109	D	109	gas			MW: ν₁₀₂

Source: Shimanouchi, 1972

Notes

Very strong

Strong

Medium

Weak

Inactive

Polarized

Depolarized

Calculated frequency

Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.

Torsional Frequency calculated from microwave spectroscopic data.

3~6 cm^-1 uncertainty

6~15 cm^-1 uncertainty

15~30 cm^-1 uncertainty

Gas Chromatography

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

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	HP-1	110.	470.23	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	20.	470.9	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	30.	470.7	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	40.	470.1	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	50.	469.67	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	60.	469.5	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	70.	469.28	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	90.	469.41	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	110.	470.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	50.	470.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	70.	469.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	90.	469.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	SE-30	100.	481.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	110.	484.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	80.	477.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	90.	478.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-54	110.	488.7	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	SE-54	130.	488.2	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	SE-54	150.	485.0	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	Apiezon L + KF	60.	497.	Svetlova, Samusenko, et al., 1986	30. m/0.25 mm/0.06 μm
Packed	SE-30	100.	475.	Winskowski, 1983	Gaschrom Q; Column length: 2. m
Packed	Squalane	50.	437.	Becerra, Sánchez, et al., 1982	N2, Chromosorb W-AM; Column length: 6. m
Packed	Squalane	50.	437.	Becerra, Sánchez, et al., 1982	N2, Chromosorb W-AM; Column length: 6. m
Packed	Porapack Q	200.	450.	Goebel, 1982	N2
Packed	Squalane	100.	443.5	Gröbler and Bálizs, 1979	Column length: 1. m
Packed	SE-30	150.	465.	Haken, Nguyen, et al., 1979	Celatom AW silanized; Column length: 3.7 m
Packed	Apiezon L	120.	441.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	160.	444.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	70.	439.	Bogoslovsky, Anvaer, et al., 1978
Packed	SE-30	150.	459.	Haken, Ho, et al., 1975	Column length: 3.7 m
Packed	Apiezon L	100.	443.	Brown, Chapman, et al., 1968	N2, DCMS-treated Chromosorb W; Column length: 2.3 m
Packed	DC-200	100.	472.	Rohrschneider, 1966	Column length: 4. m
Packed	Apiezon L	100.	450.	Rohrschneider, 1966	Column length: 5. m
Packed	SE-30	80.	475.	Viani, Müggler-Chavan, et al., 1965	He, Chromosorb P; Column length: 6. m
Packed	Apiezon L	130.	450.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	70.	447.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	70.	439.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	503.	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

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

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH-100	477.55	Haagen-Smit Laboratory, 1997	He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
Packed	SE-30	510.	Minyard, Tumlinson, et al., 1967	He, Chromasorb W; Column length: 6.1 m; Program: 150C (10min) => 15C/min => 200C(16min) => 10C/min => 240C
Packed	Apiezon L	470.	Minyard, Tumlinson, et al., 1967	N2, Gas Chrom P; Column length: 3.0 m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	HP-Innowax	110.	843.5	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	50.	835.0	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	70.	837.5	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	90.	840.8	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	Supelcowax-10	60.	832.	Castello, Vezzani, et al., 1991	N2; Column length: 60. m; Column diameter: 0.75 mm
Packed	Carbowax 20M	75.	847.	Goebel, 1982	N2, Kieselgur (60-100 mesh); Column length: 2. m
Packed	Carbowax 20M	100.	785.	Kevei and Kozma, 1976	Chromosorb
Packed	Carbowax 4000	105.	842.	Minyard, Tumlinson, et al., 1967	N2, GAS Chrom P; Column length: 10. m
Packed	Carbowax 20M	100.	824.	Rohrschneider, 1966	Column length: 2. m

Kovats' RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CBP-20	821.	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	813.	Umano, Hagi, et al., 1994	He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	DB-Wax	814.	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	814.	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	814.	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	Carbowax 20M	820.	Nishimura, Yamaguchi, et al., 1989	2. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	DB-Wax	818.	Umano, Shoji, et al., 1986	N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 200. C

Kovats' RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	PEG-20M	794.	Slizhov and Gavrilenko, 2001	He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	503.	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	CP-Sil 8CB-MS	500.	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	475.3	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	CP Sil 5 CB	481.	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	CP Sil 5 CB	481.	Pino, Marbot, et al., 2002	30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 2. K/min, 280. C @ 40. min
Capillary	CP Sil 8 CB	500.	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	DB-1	488.6	Helmig, Klinger, et al., 1999	60. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; T_end: 175. C
Capillary	DB-1	471.	Bartelt, 1997	30. m/0.32 mm/5. μm, He, 35. C @ 1. min, 10. K/min; T_end: 270. C
Capillary	DB-1	474.	Helmig, Pollock, et al., 1996	30. m/0.25 mm/1. μm, 6. K/min; T_start: -50. C; 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	468.	Place, Imhof, et al., 2003	60. m/0.32 mm/1. μm, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min)
Packed	SE-30	466.	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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	809.	Mahattanatawee K., Perez-Cacho P.R., et al., 2007	30. m/0.32 mm/0.5 μm, He, 7. K/min, 240. C @ 5. min; T_start: 40. C
Capillary	CP-Wax 52CB	813.	Alasalvar, Taylor, et al., 2005	60. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; T_end: 203. C
Capillary	DB-Wax	834.	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	842.	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	814.	Rega, Fournier, et al., 2004	30. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min; T_end: 240. C
Capillary	Carbowax	821.3	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	DB-Wax	814.	Rega, Fournier, et al., 2003	30. m/0.32 mm/0.5 μm, 35. C @ 5. min, 5. K/min, 240. C @ 5. min
Capillary	FFAP	802.	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	Supelcowax-10	813.	Chung and Cadwallader, 1993	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 195. C @ 40. min
Capillary	DB-Wax	818.	Umano, Hagi, et al., 1992	He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	Carbowax 20M	811.	Chen and Ho, 1988	He, 1.5 K/min, 225. C @ 80. min; Column length: 60. m; Column diameter: 0.32 mm; T_start: 50. C
Capillary	Carbowax 20M	816.	Chen, Kuo, et al., 1982	He, 50. C @ 10. min, 1. K/min; T_end: 160. C
Packed	Carbowax 20M	822.	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	813.	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	814.	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	819.	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	813.	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	812.	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	830.	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	808.	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	808.	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

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Methyl Silicone	100.	471.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	120.	480.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	140.	472.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	80.	473.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	DB-1	60.	472.	Shimadzu, 2003, 2	60. m/0.32 mm/1. μm, He
Capillary	OV-1	60.	470.	Amboni, Junkes, et al., 2002
Packed	Synachrom	150.	466.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	Synachrom	150.	468.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	DC-400	150.	466.	Anderson, 1968	Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	479.	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	500.	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	496.	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	496.	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	472.	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	502.	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	5 % Phenyl methyl siloxane	502.	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	HP-5	487.	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	476.6	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	5 % Phenyl methyl siloxane	503.	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	500.	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	BP-1	487.	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	SE-30+Igepal	474.	Shibamoto and Jennings, 1977	1. K/min; Column length: 100. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 170. C
Capillary	SE-30+Igepal	474.	Shibamoto and Jennings, 1977	1. K/min; Column length: 100. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 170. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	500.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5	509.	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	512.	Pugliese, Sirtori, et al., 2009	50. m/0.32 mm/1.05 μm, Helium; Program: not specified
Capillary	Squalane	459.	Chen, 2008	Program: not specified
Capillary	SLB-5MS	471.	Risticevic, Carasek, et al., 2008	10. m/0.18 mm/0.18 μm, Helium; Program: not specified
Capillary	Methyl Silicone	450.	Chen and Feng, 2007	Program: not specified
Capillary	Methyl Silicone	476.	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	501.	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-1	470.	Junkes, Amboni, et al., 2004	Program: not specified
Capillary	Polydimethyl siloxane	470.	Junkes, Castanho, et al., 2003	Program: not specified
Capillary	Methyl Silicone	450.	N/A	Program: not specified
Capillary	Polydimethyl siloxane	497.	Spanier, Shahidi, et al., 2001	Program: not specified
Capillary	Polydimethyl siloxanes	472.	Zenkevich, 2001	Program: not specified
Capillary	DB-5	500.	Dittmann and Nitz, 2000	Program: not specified
Capillary	SPB-1	460.	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	473.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Polydimethyl siloxanes	473.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Methyl Silicone	473.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	DB-1	465.	Schuberth, 1994	30. m/0.25 mm/1. μm, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C
Capillary	SPB-1	460.	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	469.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Capillary	CP Sil 8 CB	491.	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	474.	Schultz, Flath, et al., 1988	Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillary	methyl silicone oil with 5% Igepal	484.	Schultz, Flath, et al., 1988	Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillary	DB-1	468.	Takeoka, Flath, et al., 1988	30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
Capillary	OV-1	469.	Ramsey and Flanagan, 1982	Program: not specified
Capillary	SE-30	478.	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.	834.	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	832.	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	841.	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	DB-Wax	821.	Ganeko, Shoda, et al., 2008	4. K/min; Column length: 60. m; Column diameter: 0.35 mm; T_start: 40. C; T_end: 200. C
Capillary	CP-Wax 52CB	812.	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	811.	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	823.	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	820.	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	810.	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	827.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	Supelcowax-10	827.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	Supelcowax-10	828.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	DB-Wax	825.	Chida, Sone, et al., 2004	60. m/0.25 mm/0.5 μm, 35. C @ 5. min, 4. K/min, 240. C @ 10. min
Capillary	DB-Wax	811.	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	816.	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	Supelcowax-10	820.	Vichi, Castellote, et al., 2003	30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; T_end: 200. C
Capillary	Supelcowax-10	816.	Vichi, Pizzale, et al., 2003	30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; T_end: 200. C
Capillary	HP-FFAP	832.	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	814.	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	DB-Wax	845.	Umano, Hagi, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	DB-Wax	798.	Duque, Bonilla, et al., 2001	30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 220. C @ 30. min; T_start: 25. C
Capillary	DB-Wax	825.	Wei, Mura, et al., 2001	60. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 40. C; T_end: 200. C
Capillary	Supelcowax-10	814.	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	823.	Lee and Shibamoto, 2000	30. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; T_start: 50. C
Capillary	DB-Wax	821.	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	846.	Umano, Hagi, et al., 2000	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	DB-Wax	805.	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	820.	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	Carbowax 20M	810.	Anker, Jurs, et al., 1990	2. K/min; Column length: 80. m; Column diameter: 0.2 mm; T_start: 70. C; T_end: 170. C
Capillary	Carbowax 20M	810.	Mihara, Tateba, et al., 1988	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	822.	Mihara, Tateba, et al., 1988	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	810.	Mihara, Tateba, et al., 1987	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	822.	Mihara, Tateba, et al., 1987	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	854.	Labropoulos, Palmer, et al., 1982	Helium, 10. K/min; Column length: 31. m; Column diameter: 0.50 mm; T_start: 40. C; T_end: 200. C
Packed	Carbowax 20M	816.	Tsao, 1969	Helium, Chromosorb P HMDS, 5. K/min; Column length: 2. m; T_start: 40. C; T_end: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	800.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-Wax	818.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-Innowax	845.	Feng, Zhuang, et al., 2011	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	SOLGel-Wax	814.	Johanningsmeier and McFeeters, 2011	30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
Capillary	SOLGel-Wax	814.	Johanningsmeier and McFeeters, 2011	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-Wax	775.	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	821.	Povolo, Cabassi, et al., 2011	Program: not specified
Capillary	HP-Innowax	841.	Cajka, Riddellova, et al., 2010	30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (1 min) 5 oC/min -> 170 0C 10 0C/min -> 260 0C (1 min)
Capillary	DB-Wax	836.	Kadar, Juan-Borras, et al., 2010	60. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 190 0C (11 min) 8 0C/min -> 220 0C (8 min)
Capillary	Supelko CO Wax	816.	Vekiari, Orepoulou, et al., 2010	60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min)
Capillary	Supelko CO Wax	813.	Vekiari, Orepoulou, et al., 2010	60. m/0.32 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax 10	815.	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	814.	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	819.	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	HP-Innowax	788.	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	823.	Viegas and Bassoli, 2007	60. m/0.32 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax-10	847.	Kourkoutas, Kandylis, et al., 2006	60. m/0.32 mm/0.25 μm, He; Program: 35C(3min) => 5C/min => 110C => 10C/min => 240C (10min)
Capillary	Innowax	835.	Junkes, Amboni, et al., 2004	Program: not specified
Capillary	Carbowax 20M	810.	Vinogradov, 2004	Program: not specified
Capillary	CP-Wax 52CB	824.	Muresan, Eillebrecht, et al., 2000	50. m/0.32 mm/1.2 μm; Program: 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min)
Capillary	Supelcowax 10	815.	Castioni and Kapetanidis, 1996	60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min)
Capillary	Supelcowax 10	820.	Castioni and Kapetanidis, 1996	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax 10	821.	Castioni and Kapetanidis, 1996	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	Polyethylene Glycol	820.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	DB-Wax	816.	Peng, Yang, et al., 1991	Program: not specified
Capillary	Carbowax 20M	810.	Shibamoto, 1987	Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	847.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 20M	819.	Ramsey and Flanagan, 1982	Program: not specified
Capillary	Polyethylene Glycol	810.	MacLeod and Pieris, 1981	Program: not specified

References

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

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]

Desfrancois, Abdoul-Carime, et al., 1994
Desfrancois, C.; Abdoul-Carime, H.; Khelifa, N.; Schermann, J.P., Fork 1/r to 1/r2 Potentials: Electron Exchange between Rydberg Atoms and Polar Molecules, Phys. Rev. Lett., 1994, 73, 18, 2436, https://doi.org/10.1103/PhysRevLett.73.2436 . [all data]

Bouchoux, Buisson, et al., 2003
Bouchoux, G.; Buisson, D.A.; Bourcier, S.; Sablier, M., Application of the kinetic method to bifunctional bases. ESI tandem quadrupole experiments, Int. J. Mass Spectrom., 2003, 228, 1035. [all data]

Bouchoux and Salpin, 1999
Bouchoux, J.; Salpin, J.Y., Re-evaluated gas-phase basicity and proton affinity data from the thermokinetic method, Rapid Com. Mass Spectrom., 1999, 13, 932. [all data]

Traeger, McLouglin, et al., 1982
Traeger, J.C.; McLouglin, R.G.; Nicholson, A.J.C., Heat of formation for acetyl cation in the gas phase, J. Am. Chem. Soc., 1982, 104, 5318. [all data]

Trott, Blais, et al., 1978
Trott, W.M.; Blais, N.C.; Walters, E.A., Molecular beam photoionization study of acetone and acetone-d₆, J. Chem. Phys., 1978, 69, 3150. [all data]

Staley, Wieting, et al., 1977
Staley, R.H.; Wieting, R.D.; Beauchamp, J.L., Carbenium ion stabilities in the gas phase and solution. An ion cyclotron resonance study of bromide transfer reactions involving alkali ions, alkyl carbenium ions, acyl cations and cyclic halonium ions, J. Am. Chem. Soc., 1977, 99, 5964. [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]

Tam, Yee, et al., 1974
Tam, W.-C.; Yee, D.; Brion, C.E., Photoelectron spectra of some aldehydes and ketones, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 77. [all data]

Ogata, Kitayama, et al., 1974
Ogata, H.; Kitayama, J.; Koto, M.; Kojima, S.; Nihei, Y.; Kamada, H., Vacuum ultraviolet absorption and photoelectron spectra of aliphatic ketones, Bull. Chem. Soc. Jpn., 1974, 47, 958. [all data]

Knowles and Nicholson, 1974
Knowles, D.J.; Nicholson, A.J.C., Ionization energies of formic and acetic acid monomers, J. Chem. Phys., 1974, 60, 1180. [all data]

Huebner, Celotta, et al., 1973
Huebner, R.H.; Celotta, R.J.; Mielczarek, S.R.; Kuyatt, C.E., Electron energy loss spectroscopy of acetone vapor, J. Chem. Phys., 1973, 59, 5434. [all data]

Potapov and Sorokin, 1972
Potapov, V.K.; Sorokin, V.V., Kinetic energies of products of dissociative photoionization of molecules. I. Aliphatic ketones and alcohols, Khim. Vys. Energ., 1972, 6, 387. [all data]

Johnstone and Mellon, 1972
Johnstone, R.A.W.; Mellon, F.A., Electron-impact ionization and appearance potentials, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H., Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules, J. Am. Chem. Soc., 1972, 94, 1451. [all data]

Johnstone, Mellon, et al., 1971
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D., On-line computer methods used in conjunction with the measurement of ionization appearance potentials, Adv. Mass Spectrom., 1971, 5, 334. [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]

Johnstone, Mellon, et al., 1970
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D., Online acquisition of ionization efficiency data, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 241. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Potapov, Filyugina, et al., 1968
Potapov, V.K.; Filyugina, A.D.; Shigorin, D.N.; Ozerova, G.A., Photoionization of some compounds containing the carbonyl and amino groups, Dokl. Akad. Nauk SSSR, 1968, 180, 398, In original 352. [all data]

Dorman, 1965
Dorman, F.H., Fragment ions from CH₃CHO and (CH₃)₂CO by electron impact, J. Chem. Phys., 1965, 42, 65. [all data]

Murad and Inghram, 1964
Murad, E.; Inghram, M.G., Photoionization of aliphatic ketones, J. Chem. Phys., 1964, 40, 3263. [all data]

Al-Joboury and Turner, 1964
Al-Joboury, M.I.; Turner, D.W., Molecular photoelectron spectroscopy. Part II. A summary of ionization potentials, J. Chem. Soc., 1964, 4434. [all data]

Vilesov, 1960
Vilesov, F.I., The photoionization of vapors of compounds whose molecules contain carbonyl groups, Dokl. Phys. Chem., 1960, 132, 521, In original 1332. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Watanabe, 1954
Watanabe, K., Photoionization and total absorption cross section of gases. I. Ionization potentials of several molecules. Cross sections of NH₃ and NO, J. Chem. Phys., 1954, 22, 1564. [all data]

Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]

Kobayashi, 1978
Kobayashi, T., A new rule for photoelectron angular distributions of molecules, Phys. Lett. A, 1978, 69, 31. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Young and Cheng, 1976
Young, V.Y.; Cheng, K.L., The photoelectron spectra of halogen substituted acetones, J. Chem. Phys., 1976, 65, 3187. [all data]

Rao, 1975
Rao, C.N.R., Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules, Indian J. Chem., 1975, 13, 950. [all data]

Kimura, Katsumata, et al., 1975
Kimura, K.; Katsumata, S.; Yamazaki, T.; Wakabayashi, H., UV photoelectron spectra and sum rule consideration; out-of-plane orbitals of unsaturated compounds with planar-skeleton structure, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 41. [all data]

Aue, Webb, et al., 1975
Aue, D.H.; Webb, H.M.; Bowers, M.T., Proton affinities, ionization potentials, and hydrogen affinities of nitrogen and oxygen bases. Hybridization effects, J. Am. Chem. Soc., 1975, 97, 4137. [all data]

Kelder, Cerfontain, et al., 1974
Kelder, J.; Cerfontain, H.; Higginson, B.R.; Lloyd, D.R., Photoelectron and ultraviolet absorption spectra of cyclopropyl conjugated 1,2-diketones, Tetrahedron Lett., 1974, 739. [all data]

Hentrich, Gunkel, et al., 1974
Hentrich, G.; Gunkel, E.; Klessinger, M., Photoelektronenspektren organischer verbindungen. 4. Photoelektronenspektren ungesattigter carbonylverbindungen, J. Mol. Struct., 1974, 21, 231. [all data]

Powis and Danby, 1979
Powis, I.; Danby, C.J., The unimolecular fragmentation of energy-selected acetone ions, Int. J. Mass Spectrom. Ion Phys., 1979, 32, 27. [all data]

Majer, Olavesen, et al., 1971
Majer, J.R.; Olavesen, C.; Robb, J.C., Wavelength effect in the photolysis of halogenated ketones, J. Chem. Soc. B, 1971, 48. [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]

Haney and Franklin, 1969
Haney, M.A.; Franklin, J.L., Excess energies in mass spectra of some oxygen-containing organic compounds, J. Chem. Soc. Faraday Trans., 1969, 65, 1794. [all data]

Shigorin, Filyugina, et al., 1966
Shigorin, D.N.; Filyugina, A.D.; Potapov, V.K., Ionization and dissociation of molecules of acetaldehyde, acetone, and acetic acid on electron impact, Teor. i Eksperim. Khim., 1966, 2, 554, In original 417. [all data]

Kanomata, 1961
Kanomata, I., Mass-spectrometric study on ionization and dissociation of formaldehyde, acetaldehyde, acetone and ethyl methyl ketone by electron impact, Bull. Chem. Soc. Japan, 1961, 34, 1864. [all data]

Murad and Inghram, 1964, 2
Murad, E.; Inghram, M.G., Thermodynamic properties of the acetyl radical and bond dissociation energies in aliphatic carbonyl compounds, J. Chem. Phys., 1964, 41, 404. [all data]

Potapov and Shigorin, 1966
Potapov, V.K.; Shigorin, D.N., Relation between nature of electronic states of the acetone molecule and mechanism of its breakdown on electron bombardment, Zh. Fiz. Khim., 1966, 40, 200, In original 101. [all data]

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

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

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

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

Ho, Yang, et al., 1997
Ho, Y.-P.; Yang, Y.-C.; Klippenstein, S.J.; Dunbar, R.C., Binding Energies of Ag+ and Cd+ Complexes from Analysis of Radiative Association Kinetics, J. Phys. Chem. A, 1997, 101, 18, 3338, https://doi.org/10.1021/jp9637284 . [all data]

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

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

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

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

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

Mackay, Rakshit, et al., 1982
Mackay, G.I.; Rakshit, A.B.; Bohme, D.K., An Experimental Study of the Reactivity and Relative Basicity of the Methoxide Anion in the Gas Phase at Room Temperature, and their Perturbation by Methanol Solvent, Can. J. Chem., 1982, 60, 20, 2594, https://doi.org/10.1139/v82-373 . [all data]

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Lin, Chen, et al., 1997
Lin, C.-Y.; Chen, Q.; Chen, H.; Freiser, B.S., Bond Dissociation Energy Determinations for MOC(CH3)2+ and MOC(CD3)2+ (M=Cr, Mn) Using Continuous Ejection and Radiative Association Methods, Int. J. Mass Spectrom. Ion Proc., 1997, 167/168, 713, https://doi.org/10.1016/S0168-1176(97)00131-6 . [all data]

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

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

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

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

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

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

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

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

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

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

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]

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

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

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

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

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

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

Héberger, Görgényi, et al., 2002
Héberger, K.; Görgényi, M.; Kowalska, T., Temperature dependence of Kováts indices in gas chromatography revisited, J. Chromatogr. A, 2002, 973, 1-2, 135-142, https://doi.org/10.1016/S0021-9673(02)01198-6 . [all data]

Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M., Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 1999, 845, 1-2, 21-31, https://doi.org/10.1016/S0021-9673(99)00323-4 . [all data]

Golovnya, Syomina, et al., 1997
Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1997, 46, 2, 314-318, https://doi.org/10.1007/BF02494370 . [all data]

Grigor'eva, Vasil'ev, et al., 1989
Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Variation in retention indices and equivalent chain lengths of homologous series of n-alkyl acetates, n-alkyl methyl ketones, and methyl esters of aliphatic carboxylic acids as a function of homolog number and analysis temperature, Zh. Anal. Khim., 1989, 44, 1, 68-73. [all data]

Svetlova, Samusenko, et al., 1986
Svetlova, N.I.; Samusenko, A.L.; Golovnya, R.V., Advantage of the universal equation over the linear equation for the calculation of retention parameters of homologous series in capillary chromatography, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 12, 737-740, https://doi.org/10.1002/jhrc.1240091205 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Becerra, Sánchez, et al., 1982
Becerra, M.R.; Sánchez, E.F.; Domínguez, J.A.G.; Muñoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 1982, 20, 8, 363-366, https://doi.org/10.1093/chromsci/20.8.363 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Gröbler and Bálizs, 1979
Gröbler, A.; Bálizs, G., Investigations on mixed gas chromatographic stationary phases. Part I. Dependence of the retention index on the composition of the stationary phase, J. Chromatogr. Sci., 1979, 17, 11, 631-635, https://doi.org/10.1093/chromsci/17.11.631 . [all data]

Haken, Nguyen, et al., 1979
Haken, J.K.; Nguyen, A.; Wainwright, M.S., Application of linear extrathermodynamic relationships to alcohols, aldehydes, ketones, amd ethoxy alcohols, J. Chromatogr., 1979, 179, 1, 75-85, https://doi.org/10.1016/S0021-9673(00)80658-5 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Haken, Ho, et al., 1975
Haken, J.K.; Ho, D.K.M.; Vaughan, C.E., Gas chromatography of homologous esters. VII. The retention behaviour of pyruvate esters and related carbonyl and carboxyl compounds, J. Chromatogr., 1975, 106, 2, 317-325, https://doi.org/10.1016/S0021-9673(00)93839-1 . [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Rohrschneider, 1966
Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflüssigkeiten, J. Chromatogr., 1966, 22, 6-22, https://doi.org/10.1016/S0021-9673(01)97064-5 . [all data]

Viani, Müggler-Chavan, et al., 1965
Viani, R.; Müggler-Chavan, F.; Reymond, D.; Egli, R.H., 196. Sur la composition de l'arôme de café, Helv. Chim. Acta, 1965, 48, 195-196, 1809-1815, https://doi.org/10.1002/hlca.19650480743 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

von Kováts, 1958
von Kováts, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 1958, 41, 7, 1915-1932, https://doi.org/10.1002/hlca.19580410703 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]

Minyard, Tumlinson, et al., 1967
Minyard, J.P.; Tumlinson, J.H.; Thompson, A.C.; Hedin, P.A., Constituents of the cotton bud. The carbonyl compounds, J. Agric. Food Chem., 1967, 15, 3, 517-524, https://doi.org/10.1021/jf60151a021 . [all data]

Castello, Vezzani, et al., 1991
Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 1991, 585, 2, 273-280, https://doi.org/10.1016/0021-9673(91)85088-W . [all data]

Kevei and Kozma, 1976
Kevei, E.; Kozma, E., Gaschromatographische Untersuchungsmethoden zur Aromaprüfung in gekochtem Schweinefleisch (M. semimembranosus), Nahrung, 1976, 20, 3, 243-252, https://doi.org/10.1002/food.19760200303 . [all data]

Shimadzu, 2003
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

Umano, Hagi, et al., 1994
Umano, K.; Hagi, Y.; Tamura, T.; Shoji, A.; Shibamoto, T., Identification of volatile compounds isolated from round kumquat (Fortunella japonica Swingle), J. Agric. Food Chem., 1994, 42, 9, 1888-1890, https://doi.org/10.1021/jf00045a011 . [all data]

Tatsuka, Suekane, et al., 1990
Tatsuka, K.; Suekane, S.; Sakai, Y.; Sumitani, H., Volatile constituents of kiwi fruit flowers: simultaneous distillation and extraction versus headspace sampling, J. Agric. Food Chem., 1990, 38, 12, 2176-2180, https://doi.org/10.1021/jf00102a015 . [all data]

Nishimura, Yamaguchi, et al., 1989
Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 1989, 37, 1, 139-142, https://doi.org/10.1021/jf00085a033 . [all data]

Umano, Shoji, et al., 1986
Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T., Volatile constituents of peel of quince fruit, Cydonia oblonga Miller, J. Agric. Food Chem., 1986, 34, 4, 593-596, https://doi.org/10.1021/jf00070a003 . [all data]

Slizhov and Gavrilenko, 2001
Slizhov, Yu.G.; Gavrilenko, M.A., Effect of thermal treatment of poly(ethylene glycol) modified with europium acetylacetonate on its chromatographic properties, Russ. J. Phys. Chem. (Engl. Transl.), 2001, 75, 6, 1012-1013. [all data]

Insausti, Goñi, et al., 2005
Insausti, K.; Goñi, V.; Petri, E.; Gorraiz, C.; Beriain, M.J., Effect of weight at slaughter on the volatile compounds of cooked beef from Spanish cattle breeds, Meat Sci., 2005, 70, 1, 83-90, https://doi.org/10.1016/j.meatsci.2004.12.003 . [all data]

Bruna, Hierro, et al., 2003
Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernández, M.; Ordóñez, J.A., Changes in selected biochemical and sensory parameters as affected by the superficial inoculation of Penicillium camemberti on dry fermented sausages, Int. J. Food Microbiol., 2003, 85, 1-2, 111-125, https://doi.org/10.1016/S0168-1605(02)00505-6 . [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 2002, 50, 18, 5146-5148, https://doi.org/10.1021/jf0116303 . [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 2000, 905, 1-2, 233-240, https://doi.org/10.1016/S0021-9673(00)00990-0 . [all data]

Helmig, Klinger, et al., 1999
Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 1999, 38, 9, 2163-2187, https://doi.org/10.1016/S0045-6535(98)00425-1 . [all data]

Bartelt, 1997
Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 1997, 69, 3, 364-372, https://doi.org/10.1021/ac960820n . [all data]

Helmig, Pollock, et al., 1996
Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 1996, 101, D9, 14697-14710, https://doi.org/10.1029/96JD00212 . [all data]

Place, Imhof, et al., 2003
Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 2003, 94, 192-211. [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Mahattanatawee K., Perez-Cacho P.R., et al., 2007
Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R., Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection, J. Agric. Food Chem., 2007, 55, 5, 1939-1944, https://doi.org/10.1021/jf062925p . [all data]

Alasalvar, Taylor, et al., 2005
Alasalvar, C.; Taylor, K.D.A.; Shahidi, F., Comparison of volatiles of cultured and wild sea bream (Sparus aurata) during storage in ice by dynamic headspace analysis/gas chromatography-mass spectrometry, J. Agric. Food Chem., 2005, 53, 7, 2616-2622, https://doi.org/10.1021/jf0483826 . [all data]

Malliaa, Fernandez-Garcia, et al., 2005
Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 2005, 15, 6-9, 741-758, https://doi.org/10.1016/j.idairyj.2004.11.007 . [all data]

Rega, Fournier, et al., 2004
Rega, B.; Fournier, N.; Nicklaus, S.; Guichard, E., Role of pulp in flavor release and sensory perception in orange juice, J. Agric. Food Chem., 2004, 52, 13, 4204-4212, https://doi.org/10.1021/jf035361n . [all data]

Rega, Fournier, et al., 2003
Rega, B.; Fournier, N.; Guichard, E., Solid phase microextraction (SPME) of orange juice flavor: odor representativeness by direct gas chromatography olfactometry (D-GC-O), J. Agric. Food Chem., 2003, 51, 24, 7092-7099, https://doi.org/10.1021/jf034384z . [all data]

Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e . [all data]

Chung and Cadwallader, 1993
Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 1993, 58, 6, 1203-1207, https://doi.org/10.1111/j.1365-2621.1993.tb06148.x . [all data]

Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014 . [all data]

Chen and Ho, 1988
Chen, C.-C.; Ho, C.-T., Gas chromatographic analysis of volatile components of ginger oil (Zingiber officinale Roscoe) extracted with liquid carbon dioxide, J. Agric. Food Chem., 1988, 36, 2, 322-328, https://doi.org/10.1021/jf00080a020 . [all data]

Chen, Kuo, et al., 1982
Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M., Headspace components of passion fruit juice, J. Agric. Food Chem., 1982, 30, 6, 1211-1215, https://doi.org/10.1021/jf00114a052 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Bianchi, Cantoni, et al., 2007
Bianchi, F.; Cantoni, C.; Careri, M.; Chiesa, L.; Musci, M.; Pinna, A., Characterization of the aromatic profile for the authentication and differentiation of typical Italian dry-sausages, Talanta, 2007, 72, 4, 1552-1563, https://doi.org/10.1016/j.talanta.2007.02.019 . [all data]

Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393 . [all data]

Verzera, Ziino, et al., 2004
Verzera, A.; Ziino, M.; Condurso, C.; Romeo, V.; Zappala, M., Solid-phase microextraction and gas chromatography-mass spectrometry for rapid characterisation of semi-hard cheeses, Anal. Bioanal. Chem., 2004, 380, 7-8, 930-936, https://doi.org/10.1007/s00216-004-2879-4 . [all data]

Radovic, Careri, et al., 2001
Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E., Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey, Food Chem., 2001, 72, 4, 511-520, https://doi.org/10.1016/S0308-8146(00)00263-6 . [all data]

Yasuhara, 1987
Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 1987, 387, 371-378, https://doi.org/10.1016/S0021-9673(01)94539-X . [all data]

Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025 . [all data]

Shimadzu, 2003, 2
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F., Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method, J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3 . [all data]

Dufka, Malinsky, et al., 1971
Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 1971, 21/46, 9, 459-463. [all data]

Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A., HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge, Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8 . [all data]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O., Gas chromatographic identification of chlorination products of aliphatic ketones, J. Chromatogr., 2011, 1218, 21, 3291-3299, https://doi.org/10.1016/j.chroma.2010.12.056 . [all data]

Ramirez R. and Cava R., 2007
Ramirez R.; Cava R., Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes, J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l . [all data]

Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 2006, 560, 1-2, 103-109, https://doi.org/10.1016/j.aca.2005.12.043 . [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

Ramírez, Estévez, et al., 2004
Ramírez, M.R.; Estévez, M.; Morcuende, D.; Cava, R., Effect of the type of frying culinary fat on volatile compounds isolated in fried pork loin chops by using SPME-GC-MS, J. Agric. Food Chem., 2004, 52, 25, 7637-7643, https://doi.org/10.1021/jf049207s . [all data]

Joffraud, Leroi, et al., 2001
Joffraud, J.J.; Leroi, F.; Roy, C.; Berdagué, J.L., Characterisation of volatile compounds produced by bacteria isolated from the spoilage flora of cold-smoked salmon, Int. J. Food Microbiol., 2001, 66, 3, 175-184, https://doi.org/10.1016/S0168-1605(00)00532-8 . [all data]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Shibamoto and Jennings, 1977
Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.) in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418. [all data]

Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G., Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance, J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205 . [all data]

Pugliese, Sirtori, et al., 2009
Pugliese, C.; Sirtori, F.; Ruiz, J.; Martin, D.; Parenti, S.; Franci, O., Effect of pasture on chestnut or acorn on fatty acid composition and aromatic profile of fat of China Senece dry-cured ham, Gracas y Aceites, 2009, 60, 3, 271-276, https://doi.org/10.3989/gya.130208 . [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [all data]

Risticevic, Carasek, et al., 2008
Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 2008, 617, 1-2, 72-84, https://doi.org/10.1016/j.aca.2008.04.009 . [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053 . [all data]

Duflos, Moine, et al., 2005
Duflos, G.; Moine, F.; Coin, V.M.; Malle, P., Determination of volatile compounds in whiting (Merlangius merlangus) using headspace-solid-phase microextraction-gas chromatography-mass spectrometry, J. Chromatogr. Sci., 2005, 43, 6, 304-312, https://doi.org/10.1093/chromsci/43.6.304 . [all data]

Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005 . [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Spanier, Shahidi, et al., 2001
Spanier, A.M.; Shahidi, F.; Par; iment, T.H.; Mussinan, C., Food Flavors and Chemistry. Advances of the New Millenium, Royal Soc. Chem., 2001, 666. [all data]

Zenkevich, 2001
Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224. [all data]

Dittmann and Nitz, 2000
Dittmann, B.; Nitz, S., Strategies for the development of reliable QArQC methods when working with mass spectrometry-based chemosensory systems, Sens. Actuators B, 2000, 69, 3, 253-257, https://doi.org/10.1016/S0925-4005(00)00504-9 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Zenkevich, Korolenko, et al., 1995
Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 1995, 50, 10, 937-944. [all data]

Schuberth, 1994
Schuberth, J., Joint use of retention index and mass spectrum in postmortem tests for volatile organics by headspace capillary gas chromatography with ion-trap detection, J. Chromatogr. A, 1994, 674, 1-2, 63-71, https://doi.org/10.1016/0021-9673(94)85217-0 . [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Weller and Wolf, 1989
Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 1989, 47, 525-532. [all data]

Schultz, Flath, et al., 1988
Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E., Coyote estrous urine volatiles, J. Chem. Ecol., 1988, 14, 2, 701-712, https://doi.org/10.1007/BF01013917 . [all data]

Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats, J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016 . [all data]

Wanakhachornkrai and Lertsiri, 9999
Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, 9999, 1-11. [all data]

Feng, Zhuang, et al., 2011
Feng, T.; Zhuang, H.; Ye, R.; Jin, Z.; Xu, X.; Xie, Z., Analysis of volatile compounds of Mesona Blumes gum/rice extrudates via GC-MS and electronic nose, Sensors and Actuators B: Chemical, 2011, 160, 1, 964-973, https://doi.org/10.1016/j.snb.2011.09.013 . [all data]

Ganeko, Shoda, et al., 2008
Ganeko, N.; Shoda, M.; Hirohara, I.; Bhadra, A.; Ishida, T.; Matsuda, H.; Takamura, H.; Matoba, T., Analysis of volatile flavor compounds of sardine (Sardinops melanostica) by solid phase microextraction, J. Food Sci., 2008, 73, 1, s83-s88, https://doi.org/10.1111/j.1750-3841.2007.00608.x . [all data]

Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 2007, 90, 2, 556-569, https://doi.org/10.3168/jds.S0022-0302(07)71539-4 . [all data]

Rizzolo, Cambiaghi, et al., 2005
Rizzolo, A.; Cambiaghi, P.; Grassi, M.; Zerbini, P.E., Influence of 1-Methylcyclopropene and Storage Atmosphere on Changes in Volatile Compounds and Fruit Quality of Conference Pears, J. Agric. Food Chem., 2005, 53, 25, 9781-9789, https://doi.org/10.1021/jf051339d . [all data]

Rochat and Chaintreau, 2005
Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 2005, 53, 24, 9578-9585, https://doi.org/10.1021/jf058089l . [all data]

Chida, Sone, et al., 2004
Chida, M.; Sone, Y.; Tamura, H., Aroma characteristics of stored tobacco cut leaves analyzed by a high vacuum distillation and canister system, J. Agric. Food Chem., 2004, 52, 26, 7918-7924, https://doi.org/10.1021/jf049223p . [all data]

Tanaka, Yamauchi, et al., 2003
Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 2003, 50, 6, 278-285, https://doi.org/10.3136/nskkk.50.278 . [all data]

Vichi, Castellote, et al., 2003
Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 2003, 983, 1-2, 19-33, https://doi.org/10.1016/S0021-9673(02)01691-6 . [all data]

Vichi, Pizzale, et al., 2003
Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 2003, 51, 22, 6572-6577, https://doi.org/10.1021/jf030269c . [all data]

Wanakhachornkrai and Lertsiri, 2003
Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 2003, 83, 4, 619-629, https://doi.org/10.1016/S0308-8146(03)00256-5 . [all data]

Lecanu, Ducruet, et al., 2002
Lecanu, L.; Ducruet, V.; Jouquand, C.; Gratadoux, J.J.; Feigenbaum, A., Optimization of headspace solid-phase microextraction (SPME) for the odor analysis of surface-ripened cheese, J. Agric. Food Chem., 2002, 50, 13, 3810-3817, https://doi.org/10.1021/jf0117107 . [all data]

Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951 . [all data]

Duque, Bonilla, et al., 2001
Duque, C.; Bonilla, A.; Bautista, E.; Zea, S., Exudation of low molecular wight compounds (thiobismethane, methyl isocyanide, amd methyl isothiocyanate) as a possible chemical defense mechanism in the marine sponge Ircinia felix, Biochem. Systematics Ecol., 2001, 29, 5, 459-467, https://doi.org/10.1016/S0305-1978(00)00081-8 . [all data]

Wei, Mura, et al., 2001
Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 2001, 49, 8, 4097-4101, https://doi.org/10.1021/jf010325e . [all data]

Girard and Durance, 2000
Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 2000, 65, 1, 34-39. [all data]

Lee and Shibamoto, 2000
Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 2000, 48, 9, 4290-4293, https://doi.org/10.1021/jf000442u . [all data]

Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W., Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand, Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68 . [all data]

Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738 . [all data]

Iwatsuki, Mizota, et al., 1999
Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 1999, 46, 9, 587-597, https://doi.org/10.3136/nskkk.46.587 . [all data]

Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i . [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid) in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]

Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023 . [all data]

Labropoulos, Palmer, et al., 1982
Labropoulos, A.E.; Palmer, J.K.; Tao, P., Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes, J. Dairy Sci., 1982, 65, 2, 191-196, https://doi.org/10.3168/jds.S0022-0302(82)82176-0 . [all data]

Tsao, 1969
Tsao, J.C.Y., Prelimivary reports on structural study via mercury-sensitized photolysis and gas chromatography, J. Chin. Chem. Soc., 1969, 16, 4, 152-163. [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

Povolo, Cabassi, et al., 2011
Povolo, M.; Cabassi, G.; Profaizer, M.; Lanteri, S., Study on the use of evolved gas analysis FT-IR (EGA FT-IR) for the evaluation of cheese volatile fraction, The Open Food Sci. J., 2011, 5, 1, 10-16, https://doi.org/10.2174/1874256401105010010 . [all data]

Cajka, Riddellova, et al., 2010
Cajka, T.; Riddellova, K.; Klimankova, E.; Carna, M.; Pudil, F.; Hajslova, J., Traceability of olive oil based on volatiles pattern and multivariante analysis, Food Chem., 2010, 121, 1, 282-289, https://doi.org/10.1016/j.foodchem.2009.12.011 . [all data]

Kadar, Juan-Borras, et al., 2010
Kadar, M.; Juan-Borras, M.; Hellebrandova, M.; Domenech, E.; Escriche, I., Volatile fraction composition of Acacia (Robinia pseudoacacia) honey from Romania, Spain, and Check Republic, Bull. USAMV Agriculture, 2010, 67, 2, 259-265. [all data]

Vekiari, Orepoulou, et al., 2010
Vekiari, S.A.; Orepoulou, V.; Kourkoutas, Y.; Kamoun, N.; Msallem, M.; Psimouli, V.; Arapoglou, D., Characterization and seasonal variations of the quality of virgin olive oil of the Thoumbolia and Koroneiki varieties from Southern Greece, Grasas y Aceites, 2010, 61, 3, 221-231, https://doi.org/10.3989/gya.108709 . [all data]

Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010 . [all data]

Berard, Bianchi, et al., 2007
Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M., Characterization of the volatile fraction and of free fatty acids of Fontina Valle d'Aosta, a protected designation of origin Italian cheese, Food Chem., 2007, 105, 1, 293-300, https://doi.org/10.1016/j.foodchem.2006.11.041 . [all data]

Viegas and Bassoli, 2007
Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 2007, 30, 8, 2031-2034, https://doi.org/10.1590/S0100-40422007000800040 . [all data]

Kourkoutas, Kandylis, et al., 2006
Kourkoutas, Y.; Kandylis, P.; Panas, P.; Dooley, J.S.G.; Nigam, P.; Koutinas, A.A., Evaluation of freeze-dried kefir coculture as starter in feta-type cheese production, Appl. Environ. Microbiol., 2006, 72, 9, 6124-6135, https://doi.org/10.1128/AEM.03078-05 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Muresan, Eillebrecht, et al., 2000
Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H., Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk, Food Chem., 2000, 68, 2, 167-174, https://doi.org/10.1016/S0308-8146(99)00171-5 . [all data]

Castioni and Kapetanidis, 1996
Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 1996, 64, 83-91. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

MacLeod and Pieris, 1981
MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 1981, 29, 6, 1262-1264, https://doi.org/10.1021/jf00108a040 . [all data]

Notes

Symbols used in this document:

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
T	Temperature
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
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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Data at NIST subscription sites:

Henry's Law data

Henry's Law constant (water solution)

Gas phase ion energetics data

Electron affinity determinations

Proton affinity at 298K

Gas basicity at 298K

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

Ion clustering data

Clustering reactions

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

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Credits

Additional Data

UV/Visible spectrum

Spectrum

Help

Credits

Additional Data

Vibrational and/or electronic energy levels

Symmetry: C2ν Symmetry Number σ = 2

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

Symmetry: C_2ν Symmetry Number σ = 2