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
- Henry's Law data
- Vibrational and/or electronic energy levels
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
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Gas phase ion energetics data

Go To: Top, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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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Download spectrum in JCAMP-DX format.

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

Gas Chromatography

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

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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
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

View large format table.

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

View large format table.

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

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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

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

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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]

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Notes

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

Symbols used in this document:

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
T	Temperature
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
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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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Additional Data

UV/Visible spectrum

Spectrum

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Additional Data

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