Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Chlorobenzene cation

Formula: [C6H5Cl]+ (g)

CAS RN: 55450-32-3

ATcT ID: 55450-32-3*0

SMILES: c1ccc(cc1)[Cl+]

InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/q+1

InChIKey: JTTYYLVXYDDRMW-UHFFFAOYSA-N

Hills Formula: C6H5Cl1+

2D Image:

Aliases: Chlorobenzene cation; Chlorobenzene ion (1+); [C6H5Cl]+; C6H5Cl+

Relative Molecular Mass: 112.5561 ± 0.0049

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
942.59	928.67	± 0.61	kJ/mol

3D Image of [C6H5Cl]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [C6H5Cl]+ (g)

The 10 contributors listed below account for 90.4% of the provenance of Δ_fH° of [C6H5Cl]+ (g).

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
47.4	6983.1	C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 74 H2O) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -743.04 ± 0.19 kcal/mol	Hubbard 1954a
25.3	6982.2	C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -743.47 ± 0.26 kcal/mol	Kolesov 1967
5.2	6982.3	C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -3112.60 ± 0.90 (×2.65) kJ/mol	Platonov 1985
4.0	6980.1	C6H5Cl (cr,l) → C6H5Cl (g)	Δ_rH°(298.15 K) = 41.00 ± 0.20 kJ/mol	Majer 1985, Wadso 1968
1.9	6984.1	C6H6 (cr,l) + Cl2 (g) → C6H5Cl (cr,l) + HCl (g)	Δ_rH°(298.15 K) = -32.0 ± 0.9 (×1.022) kcal/mol	Kirkbride 1956, Cox 1970
1.8	6980.4	C6H5Cl (cr,l) → C6H5Cl (g)	Δ_rH°(298.15 K) = 40.85 ± 0.30 kJ/mol	ThermoData 2004
1.4	6978.1	C6H5Cl (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.428 ± 0.040 eV	Stevens 2009
1.1	6978.5	C6H5Cl (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 286.7 ± 1 kcal/mol	Pratt 1981
0.9	7040.1	C6H5Cl (g) + I (g) → C6H5I (g) + Cl (g)	Δ_rH°(0 K) = 1.255 ± 0.048 eV	Stevens 2009
0.9	6979.2	[C6H5Cl]+ (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 3.40 ± 0.05 eV	Rosenstock 1979

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C6H5Cl]+ (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
100.0	Chlorobenzene	C6H5Cl (g)	67.26	52.31	± 0.61	kJ/mol	112.5566 ± 0.0049	108-90-7*0
96.1	Chlorobenzene	C6H5Cl (cr,l)		11.34	± 0.59	kJ/mol	112.5566 ± 0.0049	108-90-7*500
40.9	p-Chlorophenide	[C6H4Cl]- (g)	179.4	169.0	± 1.5	kJ/mol	111.5492 ± 0.0049	77748-42-6*0
40.5	o-Chlorophenide	[C6H4Cl]- (g)	158.6	148.6	± 1.5	kJ/mol	111.5492 ± 0.0049	72863-53-7*0
40.5	m-Chlorophenide	[C6H4Cl]- (g)	172.4	162.2	± 1.5	kJ/mol	111.5492 ± 0.0049	77748-34-6*0
39.5	o-Chlorophenyl	C6H4Cl (g)	328.5	317.8	± 1.6	kJ/mol	111.5487 ± 0.0049	3474-42-8*0
39.4	p-Chlorophenyl	C6H4Cl (g)	324.2	313.4	± 1.6	kJ/mol	111.5487 ± 0.0049	2396-00-1*0
39.4	m-Chlorophenyl	C6H4Cl (g)	321.3	310.5	± 1.6	kJ/mol	111.5487 ± 0.0049	3474-40-6*0
25.2	o-Chlorophenylium	[C6H4Cl]+ (g)	1167.9	1158.6	± 2.5	kJ/mol	111.5481 ± 0.0049	137963-70-3*0
25.2	p-Chlorophenylium	[C6H4Cl]+ (g)	1148.6	1139.1	± 2.5	kJ/mol	111.5481 ± 0.0049	42766-43-8*0

Most Influential reactions involving [C6H5Cl]+ (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.966	6968.1	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 73171.83 ± 0.26 cm-1	Lu 2016, note unc
0.039	6979.2	[C6H5Cl]+ (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 3.40 ± 0.05 eV	Rosenstock 1979
0.025	6968.2	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 73172.1 ± 1.6 cm-1	Gao 2011
0.006	6979.1	[C6H5Cl]+ (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 3.26 ± 0.02 (×6.037) eV	Rosenstock 1979, Durant 1984, Stanley 1990
0.002	6979.3	[C6H5Cl]+ (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 3.19 ± 0.05 (×3.83) eV	Rosenstock 1980, Rosenstock 1979
0.002	6968.5	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 73170 ± 5 cm-1	Wright 1995
0.002	6968.4	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 73173 ± 5 cm-1	Lembach 1997
0.002	6968.3	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 73177 ± 5 (×1.044) cm-1	Kwon 2002
0.000	7056.2	C6H5Br (g) + [C6H5Cl]+ (g) → [C6H5Br]+ (g) + C6H5Cl (g)	Δ_rH°(350 K) = -2.14 ± 0.5 kcal/mol	Lias 1978, 2nd Law, est unc
0.000	7056.1	C6H5Br (g) + [C6H5Cl]+ (g) → [C6H5Br]+ (g) + C6H5Cl (g)	Δ_rG°(350 K) = -2.16 ± 0.5 kcal/mol	Lias 1978, 3rd Law, est unc
0.000	7056.3	C6H5Br (g) + [C6H5Cl]+ (g) → [C6H5Br]+ (g) + C6H5Cl (g)	Δ_rH°(350 K) = -1.70 ± 0.5 kcal/mol	Lias 1978, 2nd Law, est unc
0.000	6968.6	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 73176 ± 10 cm-1	Ripoche 1993
0.000	7057.4	C6H5Br (g) + [C6H5Cl]+ (g) → [C6H5Br]+ (g) + C6H5Cl (g)	Δ_rH°(0 K) = -0.069 ± 0.060 eV	Ruscic G4
0.000	7055.6	C6H5Cl (g) + [C6H5F]+ (g) → [C6H5Cl]+ (g) + C6H5F (g)	Δ_rH°(0 K) = -0.125 ± 0.035 eV	Ruscic W1RO
0.000	7057.3	C6H5Br (g) + [C6H5Cl]+ (g) → [C6H5Br]+ (g) + C6H5Cl (g)	Δ_rH°(0 K) = -0.069 ± 0.075 eV	Ruscic G3X
0.000	7057.5	C6H5Br (g) + [C6H5Cl]+ (g) → [C6H5Br]+ (g) + C6H5Cl (g)	Δ_rH°(0 K) = -0.057 ± 0.080 eV	Ruscic CBS-n
0.000	7055.4	C6H5Cl (g) + [C6H5F]+ (g) → [C6H5Cl]+ (g) + C6H5F (g)	Δ_rH°(0 K) = -0.125 ± 0.060 eV	Ruscic G4
0.000	6968.7	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 9.066 ± 0.002 (×3.084) eV	Potts 2000
0.000	6968.8	C6H5Cl (g) → [C6H5Cl]+ (g)	Δ_rH°(0 K) = 9.066 ± 0.005 (×1.242) eV	Durant 1984, Rosenstock 1977
0.000	7055.3	C6H5Cl (g) + [C6H5F]+ (g) → [C6H5Cl]+ (g) + C6H5F (g)	Δ_rH°(0 K) = -0.121 ± 0.075 eV	Ruscic G3X

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.