Methylene chloride

Formula: CH₂Cl₂
Molecular weight: 84.933
IUPAC Standard InChI: InChI=1S/CH2Cl2/c2-1-3/h1H2
IUPAC Standard InChIKey: YMWUJEATGCHHMB-UHFFFAOYSA-N
CAS Registry Number: 75-09-2
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:
- Methane-D2-, dichloro-
Other names: Methane, dichloro-; Aerothene MM; Dichloromethane; Freon 30; Methylene dichloride; Narkotil; Solaesthin; Solmethine; CH2Cl2; Methane dichloride; Methylene bichloride; Chlorure de methylene; Metylenu chlorek; NCI-C50102; R 30; Rcra waste number U080; UN 1593; Methoklone; Salesthin; F 30; F 30 (chlorocarbon); HCC 30; Khladon 30; Metaclen; NSC 406122; Soleana VDA
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Information on this page:
Other data available:
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References, Notes

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-95.52	kJ/mol	Review	Chase, 1998	Data last reviewed in December, 1968
Δ_fH°_gas	-95.1 ± 2.5	kJ/mol	Review	Manion, 2002	derived from recommended Δ_fH_liquid° and Δ_vapH°; DRB
Δ_fH°_gas	-95.7 ± 1.3	kJ/mol	Chyd	Lacher, Amador, et al., 1967	Reanalyzed by Cox and Pilcher, 1970, Original value = -96.0 ± 1.3 kJ/mol; At 250 C; ALS
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	270.28	J/mol*K	Review	Chase, 1998	Data last reviewed in December, 1968

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.

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View table.

Temperature (K)	298. to 1200.	1200. to 6000.
A	19.17351	95.12993
B	136.8444	6.721722
C	-95.12993	-1.288196
D	26.03105	0.085646
E	-0.119405	-14.93885
F	-106.9338	-157.3506
G	256.0144	340.5412
H	-95.52114	-95.52114
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in December, 1968	Data last reviewed in December, 1968

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References, Notes

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-124.1 ± 2.5	kJ/mol	Review	Manion, 2002	adopted combustion calorimetry data of Hu and Sinke, 1969 with increased uncertainty to reflect other data; DRB
Δ_fH°_liquid	-124.3	kJ/mol	Ccr	Hu and Sinke, 1969, 2	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-602.50	kJ/mol	Ccr	Hu and Sinke, 1969, 2	ALS
Δ_cH°_liquid	-605.8 ± 8.4	kJ/mol	Ccb	Smith, Bjellerup, et al., 1953	Reanalyzed by Cox and Pilcher, 1970, Original value = -605. ± 4. kJ/mol; ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	174.5	J/mol*K	N/A	Moseeva, Rabinovich, et al., 1978	DH

Constant pressure heat capacity of liquid

C_p,liquid (J/mol*K)	Temperature (K)	Reference	Comment
102.3	298.15	Moseeva, Rabinovich, et al., 1978	T = 5 to 300 K.; DH
105.5	303.2	Harrison and Moelwyn-Hughes, 1957	T = 244 to 303 K. Unsmoothed experimental datum.; DH
129.3	298.	Kurbatov, 1948	T = -76 to 41°C. Mean Cp, four temperatures.; DH
100.0	298.	Riedel, 1941	T = -47 to 41°C.; DH
100.0	298.1	Riedel, 1940	T = -47 to 41°C.; DH
100.5	292.5	Perlick, 1937	T = -58 to 19°C. Value is unsmoothed experimental datum.; DH
100.8	292.5	Perlick, 1937, 2	T = -58 to 19°C. Value is unsmoothed experimental datum.; DH

Phase change data

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Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
T_boil	313. ± 1.	K	AVG	N/A	Average of 12 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	198.06	K	N/A	Timmermans, 1952	Uncertainty assigned by TRC = 0.4 K; TRC
T_fus	176.	K	N/A	Van de Vloed, 1939	Uncertainty assigned by TRC = 1.5 K; TRC
T_fus	177.	K	N/A	Timmermans, 1935	Uncertainty assigned by TRC = 2. K; TRC
T_fus	176.65	K	N/A	Timmermans, 1934	Uncertainty assigned by TRC = 0.4 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	508.	K	N/A	Garcia-Sanchez, Romero-Martinez, et al., 1989	Uncertainty assigned by TRC = 0.2 K; mean of 5 determinations, direct observation of meniscus; TRC
T_c	510.	K	N/A	Majer and Svoboda, 1985
Quantity	Value	Units	Method	Reference	Comment
P_c	63.55	bar	N/A	Garcia-Sanchez, Romero-Martinez, et al., 1989	Uncertainty assigned by TRC = 0.15 bar; mean of 5 determinations, measurement of P at Tc; TRC
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	29.	kJ/mol	N/A	Majer and Svoboda, 1985
Δ_vapH°	29.03 ± 0.08	kJ/mol	Review	Manion, 2002	adopted Majer, Svab, et al., 1980 value plus a correction for non-ideality; DRB
Δ_vapH°	30.6 ± 0.1	kJ/mol	C	An and Hu, 1989	AC
Δ_vapH°	28.8	kJ/mol	C	Majer, Sváb, et al., 1980	AC
Δ_vapH°	28.5 ± 0.42	kJ/mol	V	Mathews, 1926	Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 27.7 ± 0.96 kJ/mol; ALS

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
28.06	313.	N/A	Majer and Svoboda, 1985
30.2	248.	N/A	Ganeff and Jungers, 2010	Based on data from 233. to 313. K.; AC
29.0	326.	A	Stephenson and Malanowski, 1987	Based on data from 311. to 383. K.; AC
30.3	279.	EB	Boublík and Aim, 1972	Based on data from 264. to 311. K.; AC
29.2	308.	N/A	Mueller and Ignatowski, 1960	Based on data from 303. to 313. K.; AC
29.4	186. to 312.	N/A	Perry, 1926	AC

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)

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Temperature (K)	A	B	C	Reference	Comment
303.14 to 313.14	3.97323	1016.865	-56.623	Mueller and Ignatowski, 1960, 2	Coefficents calculated by NIST from author's data.
233. to 313.	4.53691	1327.016	-20.474	Ganeff and Jungers, 1948	Coefficents calculated by NIST from author's data.

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Reference	Comment
6.160	178.22	Moseeva, Rabinovich, et al., 1978	DH
6.16	178.2	Domalski and Hearing, 1996	AC

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

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References, Notes

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
MS - José A. Martinho Simões

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

CHCl₂^- + = Methylene chloride

By formula: CHCl₂^- + H⁺ = CH₂Cl₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1572. ± 9.2	kJ/mol	G+TS	Born, Ingemann, et al., 2000	gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol; B
Δ_rH°	1567. ± 13.	kJ/mol	G+TS	Bohme, Lee-Ruff, et al., 1972	gas phase; Comparable to DMSO; value altered from reference due to change in acidity scale; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1540. ± 8.4	kJ/mol	IMRE	Born, Ingemann, et al., 2000	gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol; B
Δ_rG°	1543.9 ± 2.9	kJ/mol	IMRE	Poutsma, Paulino, et al., 1997	gas phase; relative to tBuOH at ΔGacid = 369.3; B
Δ_rG°	1535. ± 13.	kJ/mol	IMRB	Bohme, Lee-Ruff, et al., 1972	gas phase; Comparable to DMSO; value altered from reference due to change in acidity scale; B

+ Methylene chloride = ( • )

By formula: Cl^- + CH₂Cl₂ = (Cl^- • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.1 ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Δ_rH°	61.9 ± 8.4	kJ/mol	TDAs	Hiraoka, Mizuno, et al., 2001	gas phase; B
Δ_rH°	64.9 ± 1.3	kJ/mol	TDEq	Dougherty, Dalton, et al., 1974	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.5	J/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; Kebarle, 1977; M
Δ_rS°	92.0	J/mol*K	HPMS	Dougherty, Dalton, et al., 1974	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	38. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Δ_rG°	37.0	kJ/mol	TDAs	Hiraoka, Mizuno, et al., 2001	gas phase; B
Δ_rG°	37.2 ± 2.5	kJ/mol	TDEq	Dougherty, Dalton, et al., 1974	gas phase; B

CN^- + Methylene chloride = (CN^- • )

By formula: CN^- + CH₂Cl₂ = (CN^- • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68. ± 15.	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	101.	J/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°	38. ± 9.6	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M

C₂H₅⁺ + Methylene chloride = (C₂H₅⁺ • )

By formula: C₂H₅⁺ + CH₂Cl₂ = (C₂H₅⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	151.	kJ/mol	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	189.	J/mol*K	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; Entropy change is questionable; M

2 + Methylene chloride = + 2

By formula: 2H₂ + CH₂Cl₂ = CH₄ + 2HCl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-163.4 ± 1.3	kJ/mol	Chyd	Lacher, Amador, et al., 1967	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -167.7 ± 1.3 kJ/mol; At 250 C; ALS

CH₂Cl₃^- + 2 Methylene chloride = C₂H₄Cl₅^-

By formula: CH₂Cl₃^- + 2CH₂Cl₂ = C₂H₄Cl₅^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.81	kJ/mol	N/A	Hiraoka, Mizuno, et al., 2001	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	27.4	kJ/mol	TDAs	Hiraoka, Mizuno, et al., 2001	gas phase; B

C₂H₄Cl₅^- + 3 Methylene chloride = C₃H₆Cl₇^-

By formula: C₂H₄Cl₅^- + 3CH₂Cl₂ = C₃H₆Cl₇^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	40.6	kJ/mol	N/A	Hiraoka, Mizuno, et al., 2001	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	19.4	kJ/mol	TDAs	Hiraoka, Mizuno, et al., 2001	gas phase; B

C₃H₆Cl₇^- + 4 Methylene chloride = C₄H₈Cl₉^-

By formula: C₃H₆Cl₇^- + 4CH₂Cl₂ = C₄H₈Cl₉^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37.7	kJ/mol	N/A	Hiraoka, Mizuno, et al., 2001	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	15.2	kJ/mol	TDAs	Hiraoka, Mizuno, et al., 2001	gas phase; B

C₄H₈Cl₉^- + 5 Methylene chloride = C₅H₁₀Cl₁₁^-

By formula: C₄H₈Cl₉^- + 5CH₂Cl₂ = C₅H₁₀Cl₁₁^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.2	kJ/mol	N/A	Hiraoka, Mizuno, et al., 2001	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	11.0	kJ/mol	TDAs	Hiraoka, Mizuno, et al., 2001	gas phase; B

C₃H₇⁺ + Methylene chloride = (C₃H₇⁺ • )

By formula: C₃H₇⁺ + CH₂Cl₂ = (C₃H₇⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	65.3	kJ/mol	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M

C₆H₁₁⁺ + Methylene chloride = (C₆H₁₁⁺ • )

By formula: C₆H₁₁⁺ + CH₂Cl₂ = (C₆H₁₁⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.4	kJ/mol	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M

+ Methylene chloride = ( • )

By formula: Li⁺ + CH₂Cl₂ = (Li⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	120.	kJ/mol	ICR	Staley and Beauchamp, 1975	gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M

C₄H₉⁺ + Methylene chloride = (C₄H₉⁺ • )

By formula: C₄H₉⁺ + CH₂Cl₂ = (C₄H₉⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	40.	kJ/mol	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	93.3	J/mol*K	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M

C₅H₁₁⁺ + Methylene chloride = (C₅H₁₁⁺ • )

By formula: C₅H₁₁⁺ + CH₂Cl₂ = (C₅H₁₁⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	40.	kJ/mol	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	97.5	J/mol*K	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M

C₅H₉⁺ + Methylene chloride = (C₅H₉⁺ • )

By formula: C₅H₉⁺ + CH₂Cl₂ = (C₅H₉⁺ • CH₂Cl₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.	kJ/mol	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	84.5	J/mol*K	PHPMS	Sharma, Meza de Hojer, et al., 1985	gas phase; M

C₁₄H₂₁MnO₂ (solution) + Methylene chloride (solution) = C₈H₇Cl₂MnO₂ (solution) + (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + CH₂Cl₂ (solution) = C₈H₇Cl₂MnO₂ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-37.7 ± 4.2	kJ/mol	PAC	Yang and Yang, 1992	solvent: Heptane; MS

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Gas Chromatography, References, Notes

Data evaluated as indicated in comments:
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
LL - Sharon G. Lias and Joel F. Liebman

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	11.33 ± 0.04	eV	N/A	N/A	L

Proton affinity at 298K

Proton affinity (kJ/mol)	Reference	Comment
628. ± 8.	Cacace, de Petris, et al., 1999	COS; C2H2. Paper reports PA although proton transfer reactivity brackets GB. Following authors, the GBs of CH2Cl2 and COS are equated given reversible proton transfer.; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol)	Reference	Comment
602. ± 8.	Cacace, de Petris, et al., 1999	COS; C2H2. Paper reports PA although proton transfer reactivity brackets GB. Following authors, the GBs of CH2Cl2 and COS are equated given reversible proton transfer.; MM

Ionization energy determinations

IE (eV)	Method	Reference	Comment
11.32	PE	Von Niessen, Asbrink, et al., 1982	LBLHLM
11.40	PE	Kimura, Katsumata, et al., 1981	LLK
11.32 ± 0.01	PI	Werner, Tsai, et al., 1974	LLK
11.28	EI	Lossing, 1972	LLK
11.33	PE	Dewar and Worley, 1969	RDSH
11.36	CI	Cermak, 1968	RDSH
11.35 ± 0.02	PI	Watanabe, 1957	RDSH
11.40	PE	Dixon, Murrell, et al., 1971	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C⁺	25.5 ± 0.1	?	EI	Reed and Snedden, 1956	RDSH
CH⁺	21.72 ± 0.04	?	EI	Reed and Snedden, 1956	RDSH
CHCl₂⁺	13.00 ± 0.10	H	EI	Reed and Snedden, 1956	RDSH
CH₂⁺	17.0	Cl₂	EI	Haney and Franklin, 1968	RDSH
CH₂Cl⁺	12.10	Cl	EI	Holmes, Lossing, et al., 1988	LL
CH₂Cl⁺	12.14 ± 0.02	Cl	PI	Werner, Tsai, et al., 1974	LLK
CH₂Cl⁺	12.15	Cl	EI	Lossing, 1972	LLK
CH₂Cl⁺	12.1 ± 0.1	Cl	EI	Harrison and Shannon, 1962	RDSH
CH₂Cl⁺	12.89 ± 0.03	Cl	EI	Reed and Snedden, 1956	RDSH
CHC₁₂⁺	12.12 ± 0.05	H	EI	Martin, Lampe, et al., 1966	RDSH
Cl⁺	17.4 ± 0.1	CH₂Cl	EI	DeCorpo, Bafus, et al., 1971	LLK
Cl⁺	17.4	CH₂Cl	EI	Franklin and Haney, 1970	RDSH

De-protonation reactions

CHCl₂^- + = Methylene chloride

By formula: CHCl₂^- + H⁺ = CH₂Cl₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1572. ± 9.2	kJ/mol	G+TS	Born, Ingemann, et al., 2000	gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol; B
Δ_rH°	1567. ± 13.	kJ/mol	G+TS	Bohme, Lee-Ruff, et al., 1972	gas phase; Comparable to DMSO; value altered from reference due to change in acidity scale; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1540. ± 8.4	kJ/mol	IMRE	Born, Ingemann, et al., 2000	gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol; B
Δ_rG°	1543.9 ± 2.9	kJ/mol	IMRE	Poutsma, Paulino, et al., 1997	gas phase; relative to tBuOH at ΔGacid = 369.3; B
Δ_rG°	1535. ± 13.	kJ/mol	IMRB	Bohme, Lee-Ruff, et al., 1972	gas phase; Comparable to DMSO; value altered from reference due to change in acidity scale; B

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR 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	0.	553.5	Wang, Liu, et al., 2005	30. m/0.25 mm/0.25 μm
Capillary	HP-1	10.	555.9	Wang, Liu, et al., 2005	30. m/0.25 mm/0.25 μm
Capillary	HP-1	40.	553.7	Wang, Liu, et al., 2005	30. m/0.25 mm/0.25 μm
Capillary	HP-1	50.	548.4	Wang, Liu, et al., 2005	30. m/0.25 mm/0.25 μm
Capillary	HP-1	60.	542.2	Wang, Liu, et al., 2005	30. m/0.25 mm/0.25 μm
Packed	C78, Branched paraffin	130.	506.3	Dallos, Sisak, et al., 2000	He; Column length: 3.3 m
Capillary	OV-1	70.	518.	Annino and Villalobos, 1999	22.6 m/0.53 mm/2.78 μm
Packed	C78, Branched paraffin	130.	504.9	Reddy, Dutoit, et al., 1992	Chromosorb G HP; Column length: 3.3 m
Packed	Apolane	130.	508.	Dutoit, 1991	Column length: 3.7 m
Capillary	OV-1	60.	516.9	Guan, Kiraly, et al., 1989	25. m/0.31 mm/0.52 μm, He
Capillary	OV-1	75.	516.5	Guan, Kiraly, et al., 1989	25. m/0.31 mm/0.52 μm, He
Capillary	SE-54	60.	537.8	Guan, Kiraly, et al., 1989	25. m/0.31 mm/0.52 μm, He
Capillary	SE-54	75.	537.9	Guan, Kiraly, et al., 1989	25. m/0.31 mm/0.52 μm, He
Packed	OV-1	100.	519.	Castello and Gerbino, 1988	He, Chromosorb W DMCS; Column length: 3. m
Packed	OV-1	125.	520.	Castello and Gerbino, 1988	He, Chromosorb W DMCS; Column length: 3. m
Packed	OV-1	75.	518.	Castello and Gerbino, 1988	He, Chromosorb W DMCS; Column length: 3. m
Packed	Squalane	80.	486.	Pacáková, Vojtechová, et al., 1988	N2, Chezasorb AW-HMDS; Column length: 1.2 m
Packed	SE-30	100.	524.	Winskowski, 1983	Gaschrom Q; Column length: 2. m
Packed	Apolane	70.	497.9	Riedo, Fritz, et al., 1976	He, Chromosorb; Column length: 2.4 m
Packed	Squalane	50.	477.	Vernon, 1971	N2
Packed	Apiezon L	130.	511.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)
Packed	Apiezon L	70.	513.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SE-54	531.	Rembold, Wallner, et al., 1989	30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; T_end: 250. C
Capillary	OV-101	540.	Ohnishi and Shibamoto, 1984	2. K/min; Column length: 50. m; Column diameter: 0.23 mm; T_start: 80. C; T_end: 200. C
Capillary	OV-101	540.	Ohnishi and Shibamoto, 1984	2. K/min; Column length: 50. m; Column diameter: 0.23 mm; T_start: 80. C; T_end: 200. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
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

Kovats' RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Carbowax 20M	70.	948.	Annino and Villalobos, 1999	31.3 m/0.53 mm/0.54 μm
Capillary	Supelcowax-10	60.	946.	Castello, Vezzani, et al., 1991	N2; Column length: 60. m; Column diameter: 0.75 mm
Packed	SP-1000	100.	935.7	Castello and Gerbino, 1988	He, Chromosorb W DMCS; Column length: 3. m
Packed	SP-1000	125.	932.62	Castello and Gerbino, 1988	He, Chromosorb W DMCS; Column length: 3. m
Packed	SP-1000	75.	926.65	Castello and Gerbino, 1988	He, Chromosorb W DMCS; Column length: 3. m
Packed	Carbowax 20M	75.	933.	Goebel, 1982	N2, Kieselgur (60-100 mesh); Column length: 2. m

Kovats' RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CBP-20	933.	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	914.	Shimoda and Shibamoto, 1990	He, 40. C @ 6. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 190. C
Capillary	DB-Wax	925.	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	931.	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	948.	Umano and Shibamoto, 1988	40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 220. C
Capillary	DB-Wax	948.	Umano and Shibamoto, 1988	40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 220. C
Capillary	DB-Wax	905.	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

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	512.7	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	DB-5	531.6	Xu, van Stee, et al., 2003	30. m/0.25 mm/1. μm, He, 2.5 K/min; T_start: 50. C; T_end: 200. C
Capillary	DB-1	524.	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, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax	937.2	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	FFAP	936.	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

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	927.	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	933.	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)

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-1	60.	520.	Shimadzu, 2003, 2	60. m/0.32 mm/1. μm, He
Packed	Synachrom	150.	480.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	Squalane	100.	488.	Vernon, 1971	N2

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	531.	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	SPB-5	531.	Vasta, Ratel, et al., 2007	60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 230. C @ 5. min
Capillary	SPB-5	528.	Pérès, Begnaud, et al., 2002	60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 200. C @ 5. min
Capillary	BP-1	514.	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	Ultra-2	520.	King, Matthews, et al., 1995	50. m/0.32 mm/0.52 μm, He, 40. C @ 3. min, 4. K/min, 250. C @ 30. min
Capillary	DB-1	511.	Habu, Flath, et al., 1985	3. K/min; Column length: 50. m; Column diameter: 0.32 mm; T_start: 0. C; T_end: 250. C
Capillary	SF-96	527.	Donetzhuber, Johansson, et al., 1976	Nitrogen, 3. K/min, 130. C @ 40. min; Column length: 111. m; Column diameter: 0.76 mm; Initial hold: 8. min

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	528.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-5	529.	Rotsatschakul, Visesanguan, et al., 2009	60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
Capillary	Polydimethyl siloxanes	515.	Zenkevich, Eliseenkov, et al., 2006	Program: not specified
Capillary	Methyl Silicone	519.	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	Methyl Silicone	515.	Zenkevich, 1998	Program: not specified
Capillary	SPB-1	515.	Flanagan, Streete, et al., 1997	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
Capillary	DB-5	531.	Sorimachi, Tanabe, et al., 1995	He; Column length: 30. m; Program: not specified
Capillary	Methyl Silicone	515.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	DB-1	512.	Ciccioli, Cecinato, et al., 1994	60. m/0.32 mm/0.25 μm; Program: not specified
Capillary	SPB-1	515.	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	515.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Capillary	DB-1	504.	Kawai, Ishida, et al., 1991	60. m/0.25 mm/0.25 μm; Program: not specified
Capillary	DB-1	510.	Kawai, Ishida, et al., 1991	60. m/0.25 mm/0.25 μm; Program: not specified
Capillary	Methyl Silicone	527.	Zenkevich and Kuznetsova, 1990	Program: not specified
Capillary	CP Sil 8 CB	530.	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	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	524.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	524.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	OV-1	515.	Ramsey and Flanagan, 1982	Program: not specified

Normal alkane RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-Wax	60.	953.	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	DB-Wax	944.	Shimadzu, 2012	30. m/0.32 mm/0.50 μm, Helium, 4. K/min; T_start: 40. C; T_end: 260. C
Capillary	DB-Wax	932.	Rochat, Egger, et al., 2009	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 3. min, 8. K/min, 200. C @ 9.5 min
Capillary	DB-Wax	937.	Rochat, Egger, et al., 2009	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 3. min, 8. K/min, 200. C @ 9.5 min
Capillary	DB-Wax	944.	Shimadzu Corporation, 2003	30. m/0.32 mm/0.5 μm, He, 4. K/min; T_start: 40. C; T_end: 260. C
Capillary	DB-Wax	933.	Fu, Yoon, et al., 2002	30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 8. K/min, 250. C @ 5. min
Capillary	DB-Wax	919.	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	925.	Takeoka, Flath, et al., 1988	60. m/0.25 mm/0.25 μm, H2, 30. C @ 2. min, 2. K/min; T_end: 180. C
Capillary	DB-Wax	928.	Takeoka, Flath, et al., 1988	60. m/0.25 mm/0.25 μm, H2, 30. C @ 2. min, 2. K/min; T_end: 180. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax 10	912.	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	927.	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	933.	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	Polyethylene Glycol	914.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	Carbowax 20M	917.	Ramsey and Flanagan, 1982	Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, Notes

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Notes

Symbols used in this document:

AE	Appearance energy
C_p,liquid	Constant pressure heat capacity of liquid
IE (evaluated)	Recommended ionization energy
P_c	Critical pressure
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
S°_liquid	Entropy of liquid at standard conditions
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_fusH	Enthalpy of fusion
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
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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