Methane, bromo-
- Formula: CH3Br
- Molecular weight: 94.939
- IUPAC Standard InChIKey: GZUXJHMPEANEGY-UHFFFAOYSA-N
- CAS Registry Number: 74-83-9
- 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:
- Other names: Bromomethane; Curafume; Embafume; Halon 1001; Haltox; Iscobrome; Methyl bromide; Monobromomethane; Terabol; CH3Br; Bercema; Brom-methan; Brom-O-gas; Brom-O-gaz; Bromometano; Bromure de methyle; Bromuro di metile; Broommethaan; Celfume; Dawson 100; Detia gas ex-M; Dowfume mc-2; Dowfume mc-33; Dowfume mc-2 soil fumigant; Edco; Fumigant-1; Kayafume; MBX; MeBr; Metafume; Methogas; Methylbromid; Metylu bromek; Pestmaster; Profume; R 40B1; Rcra waste number U029; Terr-O-gas 67; Terr-O-gas 100; UN 1062; Zytox; Brom-O-sol; Methybrom
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -34.3 ± 0.8 | kJ/mol | Eqk | Ferguson, Okafo, et al., 1973 | |
ΔfH°gas | -38. ± 1.3 | kJ/mol | Chyd | Adams, Carson, et al., 1966 | |
ΔfH°gas | -37.5 ± 1.5 | kJ/mol | Chyd | Fowell, Lacher, et al., 1965 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -60.6 ± 1.3 | kJ/mol | Chyd | Adams, Carson, et al., 1966 | Reanalyzed by Cox and Pilcher, 1970, Original value = -61.1 ± 1.3 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 155.14 | J/mol*K | N/A | Egan and Kemp, 1938 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
114.6 | 283. | Kurbatov, 1948 | T = -67 to 9°C. Mean Cp, three temperatures.; DH |
78.83 | 280. | Egan and Kemp, 1938 | T = 15 to 280 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 276.6 | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 276.6 | K | N/A | Majer and Svoboda, 1985 | |
Tboil | 277.5 | K | N/A | McKenna, Tartar, et al., 1953 | Uncertainty assigned by TRC = 0.3 K; TRC |
Tboil | 277.65 | K | N/A | Grosse, 1937 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 179.47 | K | N/A | Egan and Kemp, 1938, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 23.24 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 23. | kJ/mol | C | Adams, Carson, et al., 1966 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
23.912 | 276.71 | N/A | Egan and Kemp, 1938 | P = 101.325 kPA; DH |
23.91 | 276.6 | N/A | Majer and Svoboda, 1985 | |
25.2 | 262. | N/A | Beersmans and Jungers, 2010 | Based on data from 203. to 277. K.; AC |
24.6 | 281. | A,E | Stephenson and Malanowski, 1987 | Based on data from 201. to 296. K. See also Li and Rossini, 1961.; AC |
25.8 | 238. | N/A | Kudchadker, Kudchadker, et al., 1979 | Based on data from 223. to 278. K.; AC |
23.9 ± 0.3 | 276.66 | V | Egan and Kemp, 1938, 3 | ALS |
25.3 | 263. | N/A | Egan and Kemp, 1938 | Based on data from 203. to 278. K.; AC |
Entropy of vaporization
ΔvapS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
86.42 | 276.71 | Egan and Kemp, 1938 | P; DH |
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 |
---|---|---|---|---|---|
203. to 276.8 | 4.26874 | 1069.708 | -25.771 | Beersmans and Jungers, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
5.98 | 179.5 | Domalski and Hearing, 1996 | See also Kafarov, Dorokhov, et al., 1987.; AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.72 | 173.8 | Domalski and Hearing, 1996 | CAL |
33.3 | 179.5 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.473 | 173.78 | crystaline, II | crystaline, I | Egan and Kemp, 1938 | DH |
5.979 | 179.47 | crystaline, I | liquid | Egan and Kemp, 1938 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.72 | 173.78 | crystaline, II | crystaline, I | Egan and Kemp, 1938 | DH |
33.3 | 179.47 | crystaline, I | liquid | Egan and Kemp, 1938 | DH |
Reaction thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
CH2Br- + =
By formula: CH2Br- + H+ = CH3Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1660. ± 10. | kJ/mol | Endo | Hierl, Henchman, et al., 1992 | gas phase; HO- + MeBr:6.0±2.3 kcal/mol endo. "Better than Ingemann and Nibbering, 19852" 2.0 kcal would not show barrier; B |
ΔrH° | 1650. ± 19. | kJ/mol | EIAE | Rogers, Simpson, et al., 2010 | gas phase; B |
ΔrH° | 1643. ± 13. | kJ/mol | G+TS | Ingemann and Nibbering, 1985, 2 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1631. ± 14. | kJ/mol | H-TS | Hierl, Henchman, et al., 1992 | gas phase; HO- + MeBr:6.0±2.3 kcal/mol endo. "Better than Ingemann and Nibbering, 19852" 2.0 kcal would not show barrier; B |
ΔrG° | 1614. ± 13. | kJ/mol | IMRB | Ingemann and Nibbering, 1985, 2 | gas phase; B |
By formula: Cl- + CH3Br = (Cl- • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.3 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 45.6 ± 2.1 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B,M |
ΔrH° | 51. ± 13. | kJ/mol | IMRB | Riveros, Breda, et al., 1973 | gas phase; Anchored: Larson and McMahon, 1984; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 53.6 | J/mol*K | HPMS | Dougherty and Roberts, 1974 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28.5 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 30. ± 5.0 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B |
By formula: Br- + CH3Br = (Br- • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 38.5 ± 2.1 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 58.6 | J/mol*K | HPMS | Dougherty and Roberts, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 19.2 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 20.9 ± 3.3 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B |
(cr) +
(l) = CH3BrMg (solution)
By formula: Mg (cr) + CH3Br (l) = CH3BrMg (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -267.8 ± 4.4 | kJ/mol | RSC | Holm, 1981 | solvent: Diethyl ether; Due to the possibility of side reactions, the enthalpy of reaction was not considered to be sufficiently reliable for deriving the enthalpy of formation of the Grignard reagent Holm, 1981; MS |
By formula: CH3+ + CH3Br = (CH3+ • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 265. | kJ/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M |
By formula: I- + CH3Br = (I- • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.7 ± 0.84 | kJ/mol | N/A | Van Duzor, Wei, et al., 2010 | gas phase; B |
ΔrH° | 34.7 ± 2.1 | kJ/mol | PDis | Cyr, Bishea, et al., 1992 | gas phase; B |
(l) + 3
(l) = Br3In (cr) + 3
(g)
By formula: C3H9In (l) + 3Br2 (l) = Br3In (cr) + 3CH3Br (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -665.3 ± 4.2 | kJ/mol | RSC | Clarke and Price, 1968 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS |
By formula: CH6N+ + CH3Br = (CH6N+ • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 87.9 | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: C2H6Hg (l) + 2Br2 (l) = 2CH3Br (g) + Br2Hg (cr)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -302.1 ± 2.5 | kJ/mol | RSC | Hartley, Pritchard, et al., 1950 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS |
(l) +
(g) = C3H9BrSn (l) +
(g)
By formula: C4H12Sn (l) + Br2 (g) = C3H9BrSn (l) + CH3Br (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -202.1 ± 2.9 | kJ/mol | RSC | Pedley, Skinner, et al., 1957 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS |
(cr) + 1.5
(g) =
(cr) + 5
(g) +
(g)
By formula: C6H3MnO5 (cr) + 1.5Br2 (g) = Br2Mn (cr) + 5CO (g) + CH3Br (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -209. ± 3. | kJ/mol | HAL-HFC | Connor, Zafarani-Moattar, et al., 1982 | MS |
(cr) + 1.5
(g) =
(cr) + 6
(g) +
(g)
By formula: C7H3MnO6 (cr) + 1.5Br2 (g) = Br2Mn (cr) + 6CO (g) + CH3Br (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -161. ± 5. | kJ/mol | HAL-HFC | Connor, Zafarani-Moattar, et al., 1982 | MS |
By formula: H2 + 2CH3Br = 2CH4 + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -28. ± 3. | kJ/mol | Chyd | Adams, Carson, et al., 1966 | liquid phase; ALS |
By formula: H2 + CH3Br = HBr + CH4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -73.6 ± 1.4 | kJ/mol | Chyd | Fowell, Lacher, et al., 1965 | gas phase; ALS |
By formula: CH4 + Br2 = HBr + CH3Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -26.4 ± 0.7 | kJ/mol | Eqk | Ferguson, Okafo, et al., 1973 | gas phase; ALS |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.15 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.0044 | 360. | X | N/A | |
0.19 | L | N/A | Value at T = 293. K. | |
0.16 | 3100. | L | N/A | |
0.16 | V | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
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 CH3Br+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.541 ± 0.003 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 664.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 638.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.54 | S | Baig, Connerade, et al., 1982 | LBLHLM |
10.53 | PE | Kimura, Katsumata, et al., 1981 | LLK |
10.53 | EI | Holmes, Fingas, et al., 1981 | LLK |
10.5 ± 0.2 | EI | Kaposi, Riedel, et al., 1976 | LLK |
10.54 ± 0.01 | PI | Tsai, Baer, et al., 1975 | LLK |
10.5 ± 0.2 | EI | Kaposi, Riedel, et al., 1975 | LLK |
10.541 | S | Hochmann, Templet, et al., 1975 | LLK |
10.53 | PE | Ragle, Stenhouse, et al., 1970 | RDSH |
10.54 | PE | Potts, Lempka, et al., 1970 | RDSH |
10.53 ± 0.015 | PE | Hashmall and Heilbronner, 1970 | RDSH |
10.53 | PI | Krauss, Walker, et al., 1968 | RDSH |
10.528 ± 0.005 | PI | Nicholson, 1965 | RDSH |
10.53 ± 0.01 | PI | Watanabe, 1957 | RDSH |
10.53 ± 0.02 | EI | Frost and McDowell, 1957 | RDSH |
10.541 ± 0.003 | S | Price, 1936 | RDSH |
10.54 | PE | Andrews, Dyke, et al., 1984 | Vertical value; LBLHLM |
10.53 | PE | Utsunomiya, Kobayashi, et al., 1980 | Vertical value; LLK |
10.53 | PE | Uehara, Saito, et al., 1973 | Vertical value; LLK |
10.70 | PE | Dixon, Murrell, et al., 1971 | Vertical value; LLK |
Appearance energy determinations
De-protonation reactions
CH2Br- + =
By formula: CH2Br- + H+ = CH3Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1660. ± 10. | kJ/mol | Endo | Hierl, Henchman, et al., 1992 | gas phase; HO- + MeBr:6.0±2.3 kcal/mol endo. "Better than Ingemann and Nibbering, 19852" 2.0 kcal would not show barrier; B |
ΔrH° | 1650. ± 19. | kJ/mol | EIAE | Rogers, Simpson, et al., 2010 | gas phase; B |
ΔrH° | 1643. ± 13. | kJ/mol | G+TS | Ingemann and Nibbering, 1985, 2 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1631. ± 14. | kJ/mol | H-TS | Hierl, Henchman, et al., 1992 | gas phase; HO- + MeBr:6.0±2.3 kcal/mol endo. "Better than Ingemann and Nibbering, 19852" 2.0 kcal would not show barrier; B |
ΔrG° | 1614. ± 13. | kJ/mol | IMRB | Ingemann and Nibbering, 1985, 2 | gas phase; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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
By formula: Br- + CH3Br = (Br- • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 38.5 ± 2.1 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 58.6 | J/mol*K | HPMS | Dougherty and Roberts, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 19.2 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 20.9 ± 3.3 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B |
By formula: CH3+ + CH3Br = (CH3+ • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 265. | kJ/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M |
By formula: CH6N+ + CH3Br = (CH6N+ • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 87.9 | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: Cl- + CH3Br = (Cl- • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.3 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 45.6 ± 2.1 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B,M |
ΔrH° | 51. ± 13. | kJ/mol | IMRB | Riveros, Breda, et al., 1973 | gas phase; Anchored: Larson and McMahon, 1984; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 53.6 | J/mol*K | HPMS | Dougherty and Roberts, 1974 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28.5 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 30. ± 5.0 | kJ/mol | TDAs | Dougherty and Roberts, 1974 | gas phase; B |
By formula: I- + CH3Br = (I- • CH3Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.7 ± 0.84 | kJ/mol | N/A | Van Duzor, Wei, et al., 2010 | gas phase; B |
ΔrH° | 34.7 ± 2.1 | kJ/mol | PDis | Cyr, Bishea, et al., 1992 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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NIST MS number | 19630 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ferguson, Okafo, et al., 1973
Ferguson, K.C.; Okafo, E.N.; Whittle, E.,
Bond dissociation energies from equilibrium studies Part 4.-The equilibrium Br2 + CH4 = HBr + CH3Br. Determination of D(CH3-Br) and ΔHf°(CH3Br,g),
J. Chem. Soc. Faraday Trans. 1, 1973, 69, 295-301. [all data]
Adams, Carson, et al., 1966
Adams, G.P.; Carson, A.S.; Laye, P.G.,
Thermochemistry of reductions caused by lithium aluminium hydride. Part 4.-Heat of formation of methyl bromide,
Trans. Faraday Soc., 1966, 62, 1447-1449. [all data]
Fowell, Lacher, et al., 1965
Fowell, P.; Lacher, J.R.; Park, J.D.,
Reaction heats of organic compounds. Part 3.-Heats of hydrogenation of methyl bromide and ethyl bromide,
Trans. Faraday Soc., 1965, 61, 1324-1327. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Egan and Kemp, 1938
Egan, C.J.; Kemp, J.D.,
Methyl bromide. The heat capacity, vapor pressure, heats of transition, fusion and vaporization. Entropy and density of the gas,
J. Am. Chem. Soc., 1938, 60, 2097-2101. [all data]
Kurbatov, 1948
Kurbatov, V.Ya.,
Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons,
Zh. Obshch. Kim., 1948, 18, 372-389. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
McKenna, Tartar, et al., 1953
McKenna, F.E.; Tartar, H.V.; Lingafelter, E.C.,
Studies of hemiacetal formation in alcohol - aldehyde systems: II refraction studies,
J. Am. Chem. Soc., 1953, 75, 604-7. [all data]
Grosse, 1937
Grosse, A.V.,
Refractive Indices at Low Temperatures,
J. Am. Chem. Soc., 1937, 59, 2739-41. [all data]
Egan and Kemp, 1938, 2
Egan, C.J.; Kemp, J.D.,
Methyl Bromide. The Heat Capacity, Vapor Pressure, Heats of Trans- ition, Fusion and Vaporization. Entropy and Density of the Gas,
J. Am. Chem. Soc., 1938, 60, 2097. [all data]
Beersmans and Jungers, 2010
Beersmans, J.; Jungers, J.C.,
Synthèse et Étude des Chlorure, Bromure et Iodure de Deutérométhyle,
Bull. Soc. Chim. Belges, 2010, 56, 5-8, 238-250, https://doi.org/10.1002/bscb.19470560506
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Li and Rossini, 1961
Li, J.C.M.; Rossini, F.D.,
Vapor Pressures and Boiling Points of the l-Fluoroalkanes, l-Chloroalkanes, l-Bromoalkanes, and l-Iodoalkanes, C 1 to C 20 .,
J. Chem. Eng. Data, 1961, 6, 2, 268-270, https://doi.org/10.1021/je60010a025
. [all data]
Kudchadker, Kudchadker, et al., 1979
Kudchadker, A.P.; Kudchadker, S.A.; Shukla, R.P.; Patnaik, P.R.,
Vapor pressures and boiling points of selected halomethanes,
J. Phys. Chem. Ref. Data, 1979, 8, 2, 499, https://doi.org/10.1063/1.555600
. [all data]
Egan and Kemp, 1938, 3
Egan, C.J.; Kemp, J.D.,
Methyl bromide. The heat capacity, vapor pressure, heats of transition, fusion and vaporization. Entropy and density of the gas,
J. Am. Chem. Soc., 1938, 60, 2097-21. [all data]
Beersmans and Jungers, 1947
Beersmans, J.; Jungers, J.C.,
Synthese et Etude des Chlorure, Bromure et Iodure de Deuteromethyle,
Bull. Soc. Chim. Belg., 1947, 56, 5-8, 238-250, https://doi.org/10.1002/bscb.19470560506
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Kafarov, Dorokhov, et al., 1987
Kafarov, V.V.; Dorokhov, I.N.; Vetokhin, V.N.; Volkov, L.P.,
Dokl. Phys. Chem., 1987, 298, 77. [all data]
Hierl, Henchman, et al., 1992
Hierl, P.M.; Henchman, M.J.; Paulson, J.F.,
Threshold Energies for the Reactions HO- + MeX - MeOH + X- measured by Tandem Mass Spectrometry: Acidities of MeCl and MeBr,
Int. J. Mass Spectrom. Ion Proc., 1992, 117, 475, https://doi.org/10.1016/0168-1176(92)80109-E
. [all data]
Ingemann and Nibbering, 1985
Ingemann, S.; Nibbering, N.M.M.,
Gas phase chemistry of alpha-thio carbanions,
Can. J. Chem., 1985, 62, 2273. [all data]
Rogers, Simpson, et al., 2010
Rogers, N.J.; Simpson, M.J.; Tuckett, R.P.; Dunn, K.F.; Latimer, C.J.,
Vacuum-UV negative photoion spectroscopy of CH3F, CH3Cl and CH3Br,
Phys. Chem. Chem. Phys., 2010, 12, 36, 10971-10980, https://doi.org/10.1039/c0cp00234h
. [all data]
Ingemann and Nibbering, 1985, 2
Ingemann, S.; Nibbering, N.M.M.,
Gas-phase acidity of CH3X [X = P(CH3)2, SCH3, F, Cl, Br, I] compounds,
J. Chem. Soc. Perkin Trans. 2, 1985, 837. [all data]
Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B.,
High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions.,
J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o
. [all data]
Dougherty and Roberts, 1974
Dougherty, R.C.; Roberts, J.D.,
SN2 reactions in the gas phase. Nucleophilicity effects,
Org. Mass Spectrom., 1974, 8, 81. [all data]
Riveros, Breda, et al., 1973
Riveros, J.M.; Breda, A.C.; Blair, L.K.,
Formation and relative stability of chloride ion clusters in the gas phase by ICR spectroscopy,
J. Am. Chem. Soc., 1973, 95, 4066. [all data]
Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B.,
Fluoride and chloride affinities of main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ion cyclotron resonance halide-exchange equilibria,
J. Phys. Chem., 1984, 88, 1083. [all data]
Holm, 1981
Holm, T.,
J. Chem. Soc., Perkin Trans. II, 1981, 464.. [all data]
McMahon, Heinis, et al., 1988
McMahon, T.; Heinis, T.; Nicol, G.; Hovey, J.K.; Kebarle, P.,
Methyl Cation Affinities,
J. Am. Chem. Soc., 1988, 110, 23, 7591, https://doi.org/10.1021/ja00231a002
. [all data]
Foster, Williamson, et al., 1974
Foster, M.S.; Williamson, A.D.; Beauchamp, J.L.,
Photoionization mass spectrometry of trans-azomethane,
Int. J. Mass Spectrom. Ion Phys., 1974, 15, 429. [all data]
Van Duzor, Wei, et al., 2010
Van Duzor, M.; Wei, J.; Mbaiwa, F.; Mabbs, R.,
I-center dot CH3X (X=Cl, Br, I) photodetachment: The effect of electron-molecule interactions in cluster anion photodetachment spectra and angular distributions,
J. Chem. Phys., 2010, 133, 14, 144303, https://doi.org/10.1063/1.3487739
. [all data]
Cyr, Bishea, et al., 1992
Cyr, D.M.; Bishea, G.A.; Scarton, M.G.; Johnson, M.A.,
Observation of Charge-Transfer Excited States in the I-.CH3I, I-.CH3Br, and I-.CH2Br2 S(N)2 Reaction Intermediates Using Photofragmentation,
J. Chem. Phys., 1992, 97, 8, 5911, https://doi.org/10.1063/1.463752
. [all data]
Clarke and Price, 1968
Clarke, W.D.; Price, S.J.W.,
Can. J. Chem., 1968, 46, 1633. [all data]
Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J.,
Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]
Cox and Pilcher, 1970, 2
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds
in Academic Press, New York, 1970. [all data]
Meot-Ner, 1984
Meot-Ner, (Mautner)M.,
The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects,
J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015
. [all data]
Hartley, Pritchard, et al., 1950
Hartley, K.; Pritchard, H.O.; Skinner, H.A.,
Thermochemistry of metallic alkyls. III.?mercury dimethyl and mercury methyl halides,
Trans. Faraday Soc., 1950, 46, 1019, https://doi.org/10.1039/tf9504601019
. [all data]
Pedley, Skinner, et al., 1957
Pedley, J.B.; Skinner, H.A.; Chernick, C.L.,
Thermochemistry of metallic alkyls. Part 8.?Tin tetramethyl, and hexamethyl distannane,
Trans. Faraday Soc., 1957, 53, 1612, https://doi.org/10.1039/tf9575301612
. [all data]
Connor, Zafarani-Moattar, et al., 1982
Connor, J.A.; Zafarani-Moattar, M.T.; Bickerton, J.; El-Saied, N.I.; Suradi, S.; Carson, R.; Al Takkhin, G.; Skinner, H.A.,
Organomet., 1982, 1, 1166. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Baig, Connerade, et al., 1982
Baig, M.A.; Connerade, J.P.; Hormes, J.,
Autoionisation resonances in the 4p(Π) spectrum of methyl bromide,
J. Phys. B:, 1982, 15, 5. [all data]
Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
Kaposi, Riedel, et al., 1976
Kaposi, O.; Riedel, M.; Vass-Balthazar, K.; Sanchez, G.R.; Lelik, L.,
Mass-spectrometric determination of thermochemical data of CHBr3 and CBr4 by study of their electron impact and heterogeneous pyrolytic decompositions,
Acta Chim. Acad. Sci. Hung., 1976, 89, 221. [all data]
Tsai, Baer, et al., 1975
Tsai, B.P.; Baer, T.; Werner, A.S.; Lin, S.F.,
A photoelectron-photoion coincidence study of the ionization and fragment appearance potentials of bromo- and iodomethanes,
J. Phys. Chem., 1975, 79, 570. [all data]
Kaposi, Riedel, et al., 1975
Kaposi, O.; Riedel, M.; Sanchez, G.R.,
Mass-spectrometric study of electron-impact and heterogeneous pyrolytic decomposition of methyl bromide,
Acta Chim. Acad. Sci. Hung., 1975, 85, 361. [all data]
Hochmann, Templet, et al., 1975
Hochmann, P.; Templet, P.H.; Wang, H.-t.; McGlynn, S.P.,
Molecular Rydberg transitions. I. Low-energy Rydberg transitions in methyl halides,
J. Chem. Phys., 1975, 62, 2588. [all data]
Ragle, Stenhouse, et al., 1970
Ragle, J.L.; Stenhouse, I.A.; Frost, D.C.; McDowell, C.A.,
Valence-shell ionization potentials of halomethanes by photoelectron spectroscopy. I. CH3Cl, CH3Br, CH3I. Vibrational frequencies and vibronic interaction in CH3Br+ and CH3Cl+,
J. Chem. Phys., 1970, 53, 178. [all data]
Potts, Lempka, et al., 1970
Potts, A.W.; Lempka, H.J.; Streets, D.G.; Price, W.C.,
Photoelectron spectra of the halides of elements in groups III, IV, V and VI,
Phil. Trans. Roy. Soc. (London), 1970, A268, 59. [all data]
Hashmall and Heilbronner, 1970
Hashmall, J.A.; Heilbronner, E.,
n-Ionization potentials of alkyl bromides,
Angew. Chem. Intern. Ed., 1970, 9, 305. [all data]
Krauss, Walker, et al., 1968
Krauss, M.; Walker, J.A.; Dibeler, V.H.,
Mass spectrometric study of photoionization. X. Hydrogen chloride and methyl halides,
J. Res. NBS, 1968, 72A, 281. [all data]
Nicholson, 1965
Nicholson, A.J.C.,
Photoionization-efficiency curves. II. False and genuine structure,
J. Chem. Phys., 1965, 43, 1171. [all data]
Watanabe, 1957
Watanabe, K.,
Ionization potentials of some molecules,
J. Chem. Phys., 1957, 26, 542. [all data]
Frost and McDowell, 1957
Frost, D.C.; McDowell, C.A.,
Studies of the ionization of molecules by electron impact. II. Excited states of the molecular ions of methane and the methyl halides,
Proc. Roy. Soc. (London), 1957, A241, 194. [all data]
Price, 1936
Price, W.C.,
The far ultraviolet absorption spectra and ionization potentials of the alkyl halides. Part I,
J. Chem. Phys., 1936, 4, 539. [all data]
Andrews, Dyke, et al., 1984
Andrews, L.; Dyke, J.M.; Jonathan, N.; Keddar, N.; orris, A.,
The first bands in the photoelectron spectra of the CH2Br, CD2Br, CHBr2, and CH2I free radicals,
J. Phys. Chem., 1984, 88, 1950. [all data]
Utsunomiya, Kobayashi, et al., 1980
Utsunomiya, C.; Kobayashi, T.; Nagakura, S.,
Photoelectron angular distribution measurements for some aliphatic alcohols, amines, halides,
Bull. Chem. Soc. Jpn., 1980, 53, 1216. [all data]
Uehara, Saito, et al., 1973
Uehara, Y.; Saito, N.; Yonezawa, T.,
Ionization potentials of trifluoromethyl and methyl halides by photoelectron spectroscopy and calculations by extended Hucket and CNDO/2 methods,
Chem. Lett., 1973, 495. [all data]
Dixon, Murrell, et al., 1971
Dixon, R.N.; Murrell, J.N.; Narayan, B.,
The photoelectron spectra of the halomethanes,
Mol. Phys., 1971, 20, 611. [all data]
Tsuda, Melton, et al., 1964
Tsuda, S.; Melton, C.E.; Hamill, W.H.,
Ionization- efficiency curves for molecular and fragment ions from methane and the methyl halides,
J. Chem. Phys., 1964, 41, 689. [all data]
Reed and Snedden, 1956
Reed, R.I.; Snedden, W.,
Studies in electron impact methods. Part 6.-The formation of the methine and carbon ions,
J. Chem. Soc. Faraday Trans., 1956, 55, 876. [all data]
Tsuda and Hamill, 1964
Tsuda, S.; Hamill, W.H.,
Structure in ionization efficiency curves near threshold from alkanes and alkyl halides,
J. Chem. Phys., 1964, 41, 2713. [all data]
Martin, Lampe, et al., 1966
Martin, R.H.; Lampe, F.W.; Taft, R.W.,
An electron-impact study of ionization and dissociation in methoxy- and halogen- substituted methanes,
J. Am. Chem. Soc., 1966, 88, 1353. [all data]
Traeger and McLoughlin, 1981
Traeger, J.C.; McLoughlin, R.G.,
Absolute heats of formation for gas phase cations,
J. Am. Chem. Soc., 1981, 103, 3647. [all data]
Williams and Hamill, 1968
Williams, J.M.; Hamill, W.H.,
Ionization potentials of molecules and free radicals and appearance potentials by electron impact in the mass spectrometer,
J. Chem. Phys., 1968, 49, 4467. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy S°liquid Entropy of liquid at standard conditions Tboil Boiling point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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