Benzene, bromo-
- Formula: C6H5Br
- Molecular weight: 157.008
- IUPAC Standard InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
- CAS Registry Number: 108-86-1
- 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. - Other names: Bromobenzene; Monobromobenzene; Phenyl bromide; 1-Bromobenzene; NCI-C55492; UN 2514
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, Gas phase ion energetics data, 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 | 14.0 | kcal/mol | Cm | Holm, 1973 | Grignard Rx; ALS |
ΔfH°liquid | 14.55 ± 0.99 | kcal/mol | Cm | Chernick, Skinner, et al., 1956 | Reanalyzed by Cox and Pilcher, 1970, Original value = 14.1 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -743.75 ± 0.16 | kcal/mol | Ccb | Smith and Bjellerup, 1947 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 5239.5 | cal/mol*K | N/A | Masi and Scott, 1975 | DH |
S°liquid | 49.69 | cal/mol*K | N/A | Stull, 1937 | Extrapolation below 91 K, 55.86 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
37.26 | 303.15 | Reddy, 1986 | T = 303.15, 313.15 K.; DH |
36.876 | 298.15 | Masi and Scott, 1975 | T = 11 to 300 K.; DH |
37.139 | 298.1 | Stull, 1937 | T = 90 to 320 K.; DH |
34.80 | 302.6 | de Kolossowsky and Udowenko, 1934 | DH |
34.80 | 302.6 | Kolosovskii and Udovenko, 1934 | DH |
30.50 | 231.7 | Andrews and Haworth, 1928 | T = 101 to 232 K. Value is unsmoothed experimental datum.; DH |
36.21 | 293.2 | Williams and Daniels, 1925 | T = 20 to 80°C.; DH |
36.09 | 298. | von Reis, 1881 | T = 291 to 444 K.; DH |
Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
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 |
---|---|---|---|---|---|
Tboil | 429.1 ± 0.6 | K | AVG | N/A | Average of 27 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 242.4 ± 0.3 | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 242.42 | K | N/A | Marsh, 1987 | Uncertainty assigned by TRC = 0.02 K; recommended as fixed point for thermometry; TRC |
Ttriple | 242.400 | K | N/A | Masi and Scott, 1975, 2 | Uncertainty assigned by TRC = 0.01 K; TRC |
Ttriple | 242.4 | K | N/A | Stull, 1937, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10.65 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 10.7 | kcal/mol | N/A | Boublik, Fried, et al., 1984 | Based on data from 330. to 430. K. See also Basarová and Svoboda, 1991.; AC |
ΔvapH° | 10.6 ± 0.02 | kcal/mol | C | Wadsö, Luoma, et al., 1968 | AC |
ΔvapH° | 10.65 ± 0.01 | kcal/mol | C | Wadso, 1968 | ALS |
ΔvapH° | 9.05 ± 0.008 | kcal/mol | V | Mathews, 1926 | ALS |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
300.9 | 0.007 | Buckingham and Donaghy, 1982 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
10.1 | 348. | A | Stephenson and Malanowski, 1987 | Based on data from 333. to 463. K. See also Dykyj, 1972.; AC |
10.5 | 293. | C | Masi and Scott, 1975, 3 | AC |
10.1 | 344. | N/A | Dreyer, Martin, et al., 1955 | Based on data from 329. to 427. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
329.22 to 427.39 | 4.06631 | 1495.044 | -61.508 | Dreyer, Martin, et al., 1955 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.5578 | 242.40 | Masi and Scott, 1975 | DH |
2.56 | 242.4 | Domalski and Hearing, 1996 | AC |
2.5399 | 242.43 | Stull, 1937 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
10.55 | 242.40 | Masi and Scott, 1975 | DH |
10.48 | 242.43 | Stull, 1937 | DH |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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 |
---|---|---|---|---|
0.54 | 5300. | M | N/A | |
0.53 | 5400. | X | N/A | |
0.47 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.48 | L | N/A | ||
0.41 | M | N/A | ||
0.48 | V | N/A |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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 C6H5Br+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.00 ± 0.03 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 180.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 173.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.00 | PE | Fujisawa, Ohno, et al., 1986 | LBLHLM |
8.998 | PE | Von Niessen, Asbrink, et al., 1982 | LBLHLM |
9.02 | PE | Kimura, Katsumata, et al., 1981 | LLK |
9.05 ± 0.02 | PE | Mohraz, Maier, et al., 1980 | LLK |
8.98 ± 0.02 | EQ | Lias and Ausloos, 1978 | LLK |
8.98 | PE | Behan, Johnstone, et al., 1976 | LLK |
9.45 | EI | Baldwin, Loudon, et al., 1976 | LLK |
8.97 ± 0.02 | PIPECO | Baer, Tsai, et al., 1976 | LLK |
8.99 | PE | Sergeev, Akopyan, et al., 1970 | RDSH |
9.03 ± 0.01 | PI | Sergeev, Akopyan, et al., 1970 | RDSH |
8.98 ± 0.03 | EI | Johnstone, Mellon, et al., 1970 | RDSH |
8.950 | PI | Momigny, Goffart, et al., 1968 | RDSH |
8.98 ± 0.02 | PI | Watanabe, 1957 | RDSH |
8.99 | PE | Klasinc, Kovac, et al., 1983 | Vertical value; LBLHLM |
9.041 | PE | Potts, Lyus, et al., 1980 | Vertical value; LLK |
9.05 | PE | Sell and Kupperman, 1978 | Vertical value; LLK |
8.99 ± 0.03 | PE | Cvitas and Klasinc, 1977 | Vertical value; LLK |
9.00 | PE | Streets and Ceasar, 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C4H4+ | 16.8 ± 0.1 | ? | EI | Momigny, 1959 | RDSH |
C6H4+ | 14.2 ± 0.2 | HBr | EI | Momigny, 1959 | RDSH |
C6H5+ | 11.74 ± 0.07 | Br | PI | Malinovich, Arakawa, et al., 1985 | LBLHLM |
C6H5+ | 11.79 ± 0.09 | Br | PI | Dunbar and Honovich, 1984 | LBLHLM |
C6H5+ | 12.04 ± 0.05 | Br | EI | Burgers and Holmes, 1984 | LBLHLM |
C6H5+ | 12.2 ± 0.1 | Br | EI | Burgers and Holmes, 1982 | LBLHLM |
C6H5+ | 11.7 ± 0.4 | Br | PIPECO | Rosenstock, Stockbauer, et al., 1980 | LLK |
C6H5+ | 12.10 | Br | PIPECO | Baer, Tsai, et al., 1976 | LLK |
C6H5+ | 11.82 | Br | EI | Johnstone and Mellon, 1972 | LLK |
C6H5+ | 11.75 ± 0.05 | Br | PI | Sergeev, Akopyan, et al., 1970 | RDSH |
C6H5+ | 12.02 | Br | EI | Howe and Williams, 1969 | RDSH |
De-protonation reactions
C6H4Br- + =
By formula: C6H4Br- + H+ = C6H5Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 387.2 ± 2.5 | kcal/mol | Bran | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
ΔrH° | 384.0 ± 2.1 | kcal/mol | G+TS | Linnert and Riveros, 1994 | gas phase; Acidity between quinoline and benzonitrile; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 379.0 ± 2.6 | kcal/mol | H-TS | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
ΔrG° | 375.8 ± 2.0 | kcal/mol | IMRB | Linnert and Riveros, 1994 | gas phase; Acidity between quinoline and benzonitrile; B |
C6H4Br- + =
By formula: C6H4Br- + H+ = C6H5Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 383.5 ± 2.1 | kcal/mol | Bran | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 375.3 ± 2.2 | kcal/mol | H-TS | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
C6H4Br- + =
By formula: C6H4Br- + H+ = C6H5Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 392.8 ± 2.0 | kcal/mol | Bran | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 385.0 ± 2.1 | kcal/mol | H-TS | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Holm, 1973
Holm, T.,
Thermochemistry of Grignard reagents. Enthalpies of formation of alkylmagnesium bromides and of alkyl bromides,
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Chernick, Skinner, et al., 1956
Chernick, C.L.; Skinner, H.A.; Wadso, I.,
Thermochemistry of metallic alkyls. Part 7.-The heat of formation of mercury diphenyl, and of mercury phenyl chloride,
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Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Smith and Bjellerup, 1947
Smith, L.; Bjellerup, L.,
Neue Versuche mit beweglicher calorimetrischer Bombe,
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Masi and Scott, 1975
Masi, J.F.; Scott, R.B.,
Some thermodynamic properties of bromobenzene from 0 to 1500K,
J. Res., 1975, NBS 79A, 619-628. [all data]
Stull, 1937
Stull, D.R.,
A semi-micro calorimeter for measuring heat capacities at low temperatures,
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Reddy, 1986
Reddy, K.S.,
Isentropic compressibilities of binary liquid mixtures at 303.15 and 313.15 K,
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de Kolossowsky and Udowenko, 1934
de Kolossowsky, N.; Udowenko, W.W.,
Determination des chaleurs specifiques des liquides,
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Kolosovskii and Udovenko, 1934
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Specific heat of liquids. II.,
Zhur. Obshchei Khim., 1934, 4, 1027-1033. [all data]
Andrews and Haworth, 1928
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An application of the rule of Dulong and Petit to molecules,
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Williams and Daniels, 1925
Williams, J.W.; Daniels, F.,
The specific heats of binary mixtures,
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von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
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Marsh, 1987
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Recommended Reference Materials for the Realization of Physicochemical Properties, Blackwell Sci. Pub., Oxford, 1987. [all data]
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Masi, J.F.; Scott, R.B.,
Some thermodynamic properties of bromobenzene from 0 to 1500k,
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Stull, D.R.,
A Semi-micro Calorimeter for Measuring Heat Capacities at Low Temp.,
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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]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Basarová and Svoboda, 1991
Basarová, Pavlína; Svoboda, Václav,
Calculation of heats of vaporization of halogenated hydrocarbons from saturated vapour pressure data,
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Wadsö, Luoma, et al., 1968
Wadsö, Ingemar; Luoma, Sinikka; Olson, Thomas; Norin, Torbjörn,
Heats of Vaporization of Organic Compounds. II. Chlorides, Bromides, and Iodides.,
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Wadso, 1968
Wadso, I.,
Heats of vaporization of organic compounds II. Chlorides, bromides, and iodides,
Acta Chem. Scand., 1968, 22, 2438. [all data]
Mathews, 1926
Mathews, J.H.,
The accurate measurement of heats of vaporization of liquids,
J. Am. Chem. Soc., 1926, 48, 562-576. [all data]
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [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
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Dykyj, 1972
Dykyj, J.,
Petrochemia, 1972, 12, 1, 13. [all data]
Masi and Scott, 1975, 3
Masi, Joseph F.; Scott, Russell B.,
Some thermodynamic properties of bromobenzene from 0 to 1500 K,
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Dreyer, Martin, et al., 1955
Dreyer, R.; Martin, W.; von Weber, U.,
Die S«65533»ttigungsdampfdrucke von Benzol, Toluol, «65533»thylbenzol, Styrol, Cumol und Brombenzol zwischen 10 und 760 Torr,
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Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
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Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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. [all data]
Fujisawa, Ohno, et al., 1986
Fujisawa, S.; Ohno, K.; Masuda, S.; Harada, Y.,
Penning ionization electron spectroscopy of monohalogenobenzenes: C6H5F, C6H5Cl, C6H5Br, and C6H5I,
J. Am. Chem. Soc., 1986, 108, 6505. [all data]
Von Niessen, Asbrink, et al., 1982
Von Niessen, W.; Asbrink, L.; Bieri, G.,
30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I),
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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]
Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E.,
He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes,
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Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J.,
eIonization energies of organic compounds by equilibrium measurements,
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Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W.,
An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes,
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Baldwin, Loudon, et al., 1976
Baldwin, M.A.; Loudon, A.G.; Maccoll, A.; Webb, K.S.,
The nature and fragmentation pathways of the molecular ions of some arylureas, arylthioureas, acetanilides, thioacetanilides and related compounds,
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Baer, Tsai, et al., 1976
Baer, T.; Tsai, B.P.; Smith, D.; Murray, P.T.,
Absolute unimolecular decay rates of energy selected metastable halobenzene ions,
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Sergeev, Akopyan, et al., 1970
Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.; Kleimenov, V.I.,
Photoionization processes in phenyl halides,
Opt. i Spektroskopiya, 1970, 29, 119, In original 63. [all data]
Johnstone, Mellon, et al., 1970
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D.,
Online acquisition of ionization efficiency data,
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Momigny, Goffart, et al., 1968
Momigny, J.; Goffart, C.; D'Or, L.,
Photoionization studies by total ionization measurements. I. Benzene and its monohalogeno derivatives,
Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 53. [all data]
Watanabe, 1957
Watanabe, K.,
Ionization potentials of some molecules,
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Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H.,
Photoelectron spectra of acenes. Electronic structure and substituent effects,
Pure Appl. Chem., 1983, 55, 289. [all data]
Potts, Lyus, et al., 1980
Potts, A.W.; Lyus, M.L.; Lee, E.P.F.; Fattahallah, G.H.,
High resolution ultraviolet photoelectron spectra of C6H5X and p-C6H4X2 where X = Cl, Br or I,
J. Chem. Soc. Faraday Trans. 2, 1980, 76, 556. [all data]
Sell and Kupperman, 1978
Sell, J.A.; Kupperman, A.,
Angular distributions in the photoelectron spectra of benzene and its monohalogenated derivatives,
Chem. Phys., 1978, 33, 367. [all data]
Cvitas and Klasinc, 1977
Cvitas, T.; Klasinc, L.,
Photoelectron spectra of bromobenzenes,
Croat. Chem. Acta., 1977, 50, 291. [all data]
Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P.,
Inductive mesomeric effects on the π orbitals of halobenzenes,
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Momigny, 1959
Momigny, J.,
Determination et discussion des potentials d'apparition d'ions fragmentaires dans le benzene et ses derives monohalogenes,
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Malinovich, Arakawa, et al., 1985
Malinovich, Y.; Arakawa, R.; Haase, G.; Lifshitz, C.,
Time-dependent mass spectra and breakdown graphs. VI. Slow unimolecular dissociation of bromobenzene ions at near threshold energies,
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Dunbar and Honovich, 1984
Dunbar, R.C.; Honovich, J.P.,
Threshold ion photodissociation. Bromobenzene and iodobenzene ions,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 25. [all data]
Burgers and Holmes, 1984
Burgers, P.C.; Holmes, J.L.,
Fragmentation rate constants and appearance energies for reactions having a large kinetic shift and the energy partitioning in their metastable decomposition,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 15. [all data]
Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L.,
Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks,
Org. Mass Spectrom., 1982, 17, 123. [all data]
Rosenstock, Stockbauer, et al., 1980
Rosenstock, H.M.; Stockbauer, R.; Parr, A.C.,
Photoelectron-photoion coincidence study of the bromobenzene ion,
J. Chem. Phys., 1980, 73, 773. [all data]
Johnstone and Mellon, 1972
Johnstone, R.A.W.; Mellon, F.A.,
Electron-impact ionization and appearance potentials,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [all data]
Howe and Williams, 1969
Howe, I.; Williams, D.H.,
Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes,
J. Am. Chem. Soc., 1969, 91, 7137. [all data]
Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R.,
Determination of the gas-phase acidities of halogen-substituted aromatic compounds using the silane-cleavage method,
J. Mass Spectrom., 1995, 30, 1, 17, https://doi.org/10.1002/jms.1190300105
. [all data]
Linnert and Riveros, 1994
Linnert, H.V.; Riveros, J.M.,
Benzyne-related mechanisms in the gas phase ion molecule reactions of haloarenes,
Int. J. Mass Spectrom. Ion Proc., 1994, 140, 1, 163, https://doi.org/10.1016/0168-1176(94)04079-6
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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 Tfus Fusion (melting) 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 ΔcH°liquid Enthalpy of combustion of liquid 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 ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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