Benzene
- Formula: C6H6
- Molecular weight: 78.1118
- IUPAC Standard InChI:
- InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
- Download the identifier in a file.
- IUPAC Standard InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
- CAS Registry Number: 71-43-2
- 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:
- Other names: [6]Annulene; Benzol; Benzole; Coal naphtha; Cyclohexatriene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Benzolene; Bicarburet of hydrogen; Carbon oil; Mineral naphtha; Motor benzol; Benzeen; Benzen; Benzin; Benzine; Benzolo; Fenzen; NCI-C55276; Phene; Rcra waste number U019; UN 1114; NSC 67315; 1,3,5-Cyclohexatriene
- 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
- Henry's Law data
- Gas phase ion energetics data
- Ion clustering data
- IR Spectrum
- Mass spectrum (electron ionization)
- UV/Visible spectrum
- Vibrational and/or electronic energy levels
- Gas Chromatography
- Fluid Properties
- Data at other public NIST sites:
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Reaction thermochemistry data
Go To: Top, 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:
RCD - Robert C. Dunbar
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - John E. Bartmess
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.
Reactions 51 to 99
By formula: Co+ + C6H6 = (Co+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 61.2 ± 2.6 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
![]() |
T (K) | Method | Reference | Comment |
---|---|---|---|---|
61.1 (+2.5,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: Cu+ + C6H6 = (Cu+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 52.1 ± 2.4 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
![]() |
T (K) | Method | Reference | Comment |
---|---|---|---|---|
52.1 (+2.3,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: 3H2 + C6H6 = C6H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -49.06 ± 0.15 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -49.80 ± 0.15 kcal/mol; At 355 °K; ALS |
By formula: (H4N+ 2C6H6) + C6H6 = (H4N+
3C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 14.2 | kcal/mol | PHPMS | Liebman, Romm, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 32.9 | cal/mol*K | PHPMS | Liebman, Romm, et al., 1991 | gas phase; M |
By formula: (H4N+ C6H6) + C6H6 = (H4N+
2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 17.0 | kcal/mol | PHPMS | Liebman, Romm, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 30.5 | cal/mol*K | PHPMS | Liebman, Romm, et al., 1991 | gas phase; M |
By formula: (K+ 2C6H6) + C6H6 = (K+
3C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 14.5 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 32.7 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
By formula: (K+ 3C6H6) + C6H6 = (K+
4C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 12.6 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 41.4 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
By formula: Pb+ + C6H6 = (Pb+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 26.2 | kcal/mol | PHPMS | Guo, Purnell, et al., 1990 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 21.6 | cal/mol*K | PHPMS | Guo, Purnell, et al., 1990 | gas phase; M |
By formula: H4N+ + C6H6 = (H4N+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 19.3 | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 23.3 | cal/mol*K | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
By formula: C3H10N+ + C6H6 = (C3H10N+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 15.9 | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 27.7 | cal/mol*K | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
By formula: C6H7+ + C6H6 = (C6H7+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 11.0 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 24. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: CH6N+ + C6H6 = (CH6N+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 18.8 | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 25.1 | cal/mol*K | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
By formula: C3H9Si+ + C6H6 = (C3H9Si+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 23.9 | kcal/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 34.7 | cal/mol*K | PHPMS | Wojtyniak and Stone, 1986 | gas phase; M |
By formula: C4H4S+ + C6H6 = (C4H4S+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 13. | kcal/mol | HPMS | Field, Hamlet, et al., 1969 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
![]() | 23. | cal/mol*K | HPMS | Field, Hamlet, et al., 1969 | gas phase; M |
By formula: (C6H6+ 10C6H6) + C6H6 = (C6H6+
11C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 7.8 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (C6H6+ 11C6H6) + C6H6 = (C6H6+
12C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 8.0 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (C6H6+ 12C6H6) + C6H6 = (C6H6+
13C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 8.3 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (C6H6+ 13C6H6) + C6H6 = (C6H6+
14C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 8.1 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
+
= C6H6O2-
By formula: O2- + C6H6 = C6H6O2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 14.1 ± 2.3 | kcal/mol | N/A | Le Barbu, Schiedt, et al., 2002 | gas phase; Affinity is difference in EAs of lesser solvated species; B |
By formula: (C6H6+ 9C6H6) + C6H6 = (C6H6+
10C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 7.8 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
+
= C6H6NO-
By formula: NO- + C6H6 = C6H6NO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 9.5 ± 2.3 | kcal/mol | N/A | Le Barbu, Schiedt, et al., 2002 | gas phase; Affinity is difference in EAs of lesser solvated species; B |
By formula: (C6H6+ 5C6H6) + C6H6 = (C6H6+
6C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 8.5 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (C6H6+ 6C6H6) + C6H6 = (C6H6+
7C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 8.3 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (C6H6+ 7C6H6) + C6H6 = (C6H6+
8C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 8.0 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (C6H6+ 8C6H6) + C6H6 = (C6H6+
9C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 7.9 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase; M |
By formula: (V+ C6H6) + C6H6 = (V+
2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 58.8 ± 4.4 | kcal/mol | CID | Meyer, Khan, et al., 1995 | gas phase; «DELTA»rH(0k), guided ion beam CID; M,RCD |
By formula: C6H6NO- + 2C6H6 = C12H12NO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 17.5 ± 2.3 | kcal/mol | N/A | Le Barbu, Schiedt, et al., 2002 | gas phase; Affinity is difference in EAs of lesser solvated species; B |
By formula: Ag+ + C6H6 = (Ag+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 37.3 ± 1.7 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
![]() | 39.9 ± 4.5 | kcal/mol | RAK | Ho, Yang, et al., 1997 | RCD |
By formula: Mg+ + C6H6 = (Mg+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 32.0 ± 2.3 | kcal/mol | CIDT | Andersen, Muntean, et al., 2000 | RCD |
![]() | 37.0 | kcal/mol | RAK | Gapeev and Dunbar, 2000 | RCD |
+
= C8H9Br +
By formula: C8H10 + C6H5Br = C8H9Br + C6H6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -0.14 ± 0.0050 | kcal/mol | Cm | Merdzhanov, Alenin, et al., 1982 | gas phase; Heat of isomerization at 349 K; ALS |
By formula: (V- C6H5F) + C6H6 = (V-
C6H6
C6H5F)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 3. ± 15. | kcal/mol | N/A | Judai, Hirano, et al., 1997 | gas phase; B |
By formula: C9H11Cl + C6H6 = C6H5Cl + C9H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -0.14 ± 0.10 | kcal/mol | Eqk | Nesterova, Rozhnov, et al., 1985 | liquid phase; ALS |
By formula: C14H22 + C6H6 = 2C10H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -0.72 ± 0.17 | kcal/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC; ALS |
By formula: HI + C6H5I = C6H6 + I2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -5.2 ± 1.4 | kcal/mol | Cm | Graham, Nichol, et al., 1955 | gas phase; ALS |
By formula: (Li+ C6H6) + C6H6 = (Li+
2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 24.9 ± 1.7 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
By formula: (Cs+ C6H6) + C6H6 = (Cs+
2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 14.0 ± 1.9 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
By formula: (Rb+ C6H6) + C6H6 = (Rb+
2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 15.0 ± 1.9 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
By formula: C10H14 + C6H6 = C7H8 + C9H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 0.0 ± 0.1 | kcal/mol | Eqk | Tsvetkov, Rozhnov, et al., 1985 | liquid phase; ALS |
By formula: (Ag+ C6H6) + C6H6 = (Ag+
2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 39.9 ± 4.5 | kcal/mol | RAK | Ho, Yang, et al., 1997 | RCD |
By formula: 2C9H12 = C12H18 + C6H6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 0.37 ± 0.15 | kcal/mol | Eqk | Popov, Rozhnov, et al., 1974 | gas phase; ALS |
By formula: C6H6 + Cl2 = C6H5Cl + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -32.0 | kcal/mol | Cm | Kirkbride, 1956 | liquid phase; ALS |
By formula: 2C9H12 = C6H6 + C12H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 0.37 ± 0.14 | kcal/mol | Eqk | Popov, Rozhnov, et al., 1974 | gas phase; ALS |
By formula: C6H6 = C6H6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | -67.5 ± 0.3 | kcal/mol | Ciso | Turro, Renner, et al., 1976 | liquid phase; ALS |
By formula: Cs+ + C6H6 = (Cs+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 15.4 ± 1.2 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
By formula: Rb+ + C6H6 = (Rb+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 16.4 ± 0.9 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
By formula: Al+ + C6H6 = (Al+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 35.1 ± 1.9 | kcal/mol | RAK | Dunbar, Klippenstein, et al., 1996 | RCD |
By formula: Cd+ + C6H6 = (Cd+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 32.5 ± 4.5 | kcal/mol | RAK | Ho, Yang, et al., 1997 | RCD |
By formula: Bi+ + C6H6 = (Bi+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | <35.5 | kcal/mol | PDis | Willey, Yeh, et al., 1992 | RCD |
By formula: Au+ + C6H6 = (Au+ C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
![]() | 70.0 | kcal/mol | IMRB | Schroeder, Hrusak, et al., 1995 | RCD |
References
Go To: Top, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Meyer, Khan, et al., 1995
Meyer, F.; Khan, F.A.; Armentrout, P.B.,
Thermochemistry of Transition Metal Benzene complexes: Binding energies of M(C6H6)x+ (x = 1,2) for M = Ti to Cu,
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Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E.,
Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene,
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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]
Liebman, Romm, et al., 1991
Liebman, J.F.; Romm, M.J.; Meot-Ner (Mautner), M.; Cybulski, S.M.; Scheiner, S.,
Isotropy in ionic interactions. 2. How spherical is the ammonium ion? Comparison of the gas-phase clustering energies and condensed-phase thermochemistry of K+ and NH4+,
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Sunner, Nishizawa, et al., 1981
Sunner, J.; Nishizawa, K.; Kebarle, P.,
Ion - Solvent Molecule Interactions in the Gas Phase. Potassium Ion and Benzene,
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The Clustering Reactions of Benzene with Sodium and Lead Ions,
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Deakyne and Meot-Ner (Mautner), 1985
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Unconventional Ionic Hydrogen Bonds. 2. NH+ pi. Complexes of Onium Ions with Olefins and Benzene Derivatives,
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Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies,
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Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J.,
A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases,
Can. J. Chem., 1986, 74, 59. [all data]
Field, Hamlet, et al., 1969
Field, F.H.; Hamlet, P.; Libby, W.F.,
Effect of Temperature on the Mass Spectrum of Benzene at High Pressures,
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Photofragmentation of Mass - Selected (C6H6)n+ Clusters: Measurement of Monomer - Cluster Binding Energy for n = 7 - 15,
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Le Barbu, Schiedt, et al., 2002
Le Barbu, K.; Schiedt, J.; Weinkauf, R.; Schlag, E.W.; Nilles, J.M.; Xu, S.J.; Thomas, O.C.; Bowen, K.H.,
Microsolvation of small anions by aromatic molecules: An exploratory study,
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Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B.,
Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation,
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Ho, Yang, et al., 1997
Ho, Y.-P.; Yang, Y.-C.; Klippenstein, S.J.; Dunbar, R.C.,
Binding Energies of Ag+ and Cd+ Complexes from Analysis of Radiative Association Kinetics,
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Andersen, Muntean, et al., 2000
Andersen, A.; Muntean, F.; Walter, D.; Rue, C.; Armentrout, P.B.,
Collision-Induced Dissociation and Theoretical Studies of Mg+ Complexes with CO, CO2, NH3, CH4, CH3OH, and C6H6,
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Gapeev and Dunbar, 2000
Gapeev, A.; Dunbar, R.C.,
Binding of Alkaline Earth Halide Ions MX+ to Benzene and Mesitylene,
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Merdzhanov, Alenin, et al., 1982
Merdzhanov, V.R.; Alenin, V.I.; Nesterova, T.N.; Rozhnov, A.M.,
Study of equilibrium transformation of ethylbromobenzenes,
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Judai, Hirano, et al., 1997
Judai, K.; Hirano, M.; Kawamata, H.; Yabushita, S.; Nakajima, A.; Kaya, K.,
Formation of Vanadium-Arene Complex Anions and Their Photoelectron Spectroscopy,
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Nesterova, Rozhnov, et al., 1985
Nesterova, T.N.; Rozhnov, A.M.; Malova, T.N.; Kovzel, E.N.,
Molar enthalpies of formation of isopropylchlorobenzenes derived from equilibrium measurements,
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Nesterova, Verevkin, et al., 1984
Nesterova, T.N.; Verevkin, S.R.; Karaseva, S.Ya.; Rozhnov, A.M.; Tsvetkov, V.F.,
The equilibria in the interconversions of t-butylbenzenes,
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Graham, Nichol, et al., 1955
Graham, W.S.; Nichol, R.J.; Ubbelohde, A.R.,
A thermochemical evaluation of bond strengths in some carbon compounds. Part III. Bond strengths based on the reactions: (a) Ph·CH2I + HI=Ph·CH3 + I2 and (b) PhI + HI=PhH + I2,
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Notes
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
T Temperature rH°
Enthalpy of reaction at standard conditions rS°
Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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