| Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3] This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5]. |
| Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | | Chlorobenzene | C6H5Cl (cr,l) |  | 11.22 | ± 0.59 | kJ/mol | 112.5566 ±0.0049 | 108-90-7*500 | |
Top contributors to the provenance of ΔfH° of C6H5Cl (cr,l)The 8 contributors listed below account for 90.0% of the provenance of ΔfH° of C6H5Cl (cr,l). 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 (%) | TNID | Reaction | Measured Quantity | Reference | | 51.1 | 3997.1 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 74 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -743.04 ± 0.19 kcal/mol | Hubbard 1954a | | 27.3 | 3996.2 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -743.47 ± 0.26 kcal/mol | Kolesov 1967 | | 5.4 | 3996.3 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -3112.60 ± 0.90 (×2.709) kJ/mol | Platonov 1985 | | 2.2 | 3998.1 | C6H6 (cr,l) + Cl2 (g) → C6H5Cl (cr,l) + HCl (g) | ΔrH°(298.15 K) = -32.0 ± 0.9 kcal/mol | Kirkbride 1956, Cox 1970 | | 1.2 | 3992.1 | C6H5Cl (g) → [C6H5]+ (g) + Cl (g) | ΔrH°(0 K) = 12.428 ± 0.040 eV | Stevens 2009 | | 1.0 | 3992.5 | C6H5Cl (g) → [C6H5]+ (g) + Cl (g) | ΔrH°(0 K) = 286.7 ± 1 kcal/mol | Pratt 1981 | | 0.8 | 4021.1 | C6H5Cl (g) + I (g) → C6H5I (g) + Cl (g) | ΔrH°(0 K) = 1.255 ± 0.048 eV | Stevens 2009 | | 0.7 | 4011.1 | C6H5Cl (g) + Br (g) → C6H5Br (g) + Cl (g) | ΔrH°(0 K) = 0.647 ± 0.049 eV | Stevens 2009 | |
Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H5Cl (cr,l) |
| 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 | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | | 96.1 | Chlorobenzene | C6H5Cl (g) |  | 67.13 | 52.18 | ± 0.61 | kJ/mol | 112.5566 ±0.0049 | 108-90-7*0 | | 96.1 | Chlorobenzene cation | [C6H5Cl]+ (g) | ![c1ccc(cc1)[Cl+]](../images/482.png) | 942.47 | 928.55 | ± 0.61 | kJ/mol | 112.5561 ±0.0049 | 55450-32-3*0 | | 17.3 | Phenylium | [C6H5]+ (g) | ![c1cccc[c+]1](../images/124.png) | 1148.47 | 1136.57 | ± 0.89 | kJ/mol | 77.1034 ±0.0048 | 17333-73-2*0 | | 17.3 | Phenylium | [C6H5]+ (g, singlet) | ![c1cccc[c+]1](../images/806.png) | 1148.47 | 1136.57 | ± 0.89 | kJ/mol | 77.1034 ±0.0048 | 17333-73-2*2 | | 14.9 | Iodobenzene | C6H5I (g) |  | 177.6 | 161.6 | ± 1.0 | kJ/mol | 204.0084 ±0.0048 | 591-50-4*0 | | 14.9 | Iodobenzene cation | [C6H5I]+ (g) | ![c1ccc(cc1)[I+]](../images/946.png) | 1022.6 | 1007.1 | ± 1.0 | kJ/mol | 204.0078 ±0.0048 | 38406-85-8*0 | | 14.0 | Carbon dioxide | CO2 (g) |  | -393.109 | -393.475 | ± 0.015 | kJ/mol | 44.00950 ±0.00100 | 124-38-9*0 | | 13.7 | Iodobenzene | C6H5I (cr,l) |  | 112.7 | 112.8 | ± 1.1 | kJ/mol | 204.0084 ±0.0048 | 591-50-4*500 | | 13.1 | Bromobenzene | C6H5Br (g) |  | 126.5 | 104.5 | ± 1.3 | kJ/mol | 157.0079 ±0.0049 | 108-86-1*0 | | 13.1 | Bromobenzene cation | [C6H5Br]+ (g) | ![c1ccc(cc1)[Br+]](../images/484.png) | 994.7 | 973.3 | ± 1.3 | kJ/mol | 157.0074 ±0.0049 | 55450-33-4*0 | |
Most Influential reactions involving C6H5Cl (cr,l)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences. |
| InfluenceCoefficient | TNID | Reaction | Measured Quantity | Reference | | 0.683 | 3994.1 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(298.15 K) = 41.00 ± 0.20 kJ/mol | Majer 1985, Wadso 1968 | | 0.527 | 3997.1 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 74 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -743.04 ± 0.19 kcal/mol | Hubbard 1954a | | 0.303 | 3994.4 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(298.15 K) = 40.85 ± 0.30 kJ/mol | ThermoData 2004 | | 0.281 | 3996.2 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -743.47 ± 0.26 kcal/mol | Kolesov 1967 | | 0.056 | 3996.3 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -3112.60 ± 0.90 (×2.709) kJ/mol | Platonov 1985 | | 0.026 | 3998.1 | C6H6 (cr,l) + Cl2 (g) → C6H5Cl (cr,l) + HCl (g) | ΔrH°(298.15 K) = -32.0 ± 0.9 kcal/mol | Kirkbride 1956, Cox 1970 | | 0.004 | 3996.1 | C6H5Cl (cr,l) + 7 O2 (g) → 6 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -743.7 ± 2.0 kcal/mol | Smith 1953, Eftring 1938, Cox 1970 | | 0.001 | 3995.9 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(319.27 K) = 40.52 ± 4.32 kJ/mol | Young 1911, 2nd Law, ThermoData 2004 | | 0.001 | 3995.3 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(317.226 K) = 40.833 ± 4.618 kJ/mol | ThermoData 2004, 2nd Law | | 0.000 | 3995.5 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(313.03 K) = 42.74 ± 5.51 kJ/mol | Ramsay 1885, 2nd Law, ThermoData 2004 | | 0.000 | 3995.11 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(308.05 K) = 40.37 ± 5.91 kJ/mol | Mundel 1913, 2nd Law, ThermoData 2004 | | 0.000 | 3995.1 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(298.214 K) = 40.979 ± 7.701 kJ/mol | ThermoData 2004, 2nd Law | | 0.000 | 3995.7 | C6H5Cl (cr,l) → C6H5Cl (g) | ΔrH°(296.09 K) = 40.579 ± 8.45 kJ/mol | Young 1889, 2nd Law, ThermoData 2004 | |
| 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 21st 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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov | | 4 | B. Ruscic, Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry. J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346] | | 5 | S. J. Klippenstein, L. B. Harding, and B. Ruscic, Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945] | | 6 | 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] | |
| 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 [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. |