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
Ethyl chlorideCH3CH2Cl (g)CCCl-96.76-111.35± 0.20kJ/mol64.5138 ±
0.0019
75-00-3*0

Representative Geometry of CH3CH2Cl (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of CH3CH2Cl (g)

The 20 contributors listed below account only for 79.1% of the provenance of ΔfH° of CH3CH2Cl (g).
A total of 124 contributors would be needed to account for 90% of the provenance.

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
53.53728.1 C2H4 (g) HCl (g) → CH3CH2Cl (g) ΔrG°(471 K) = -10.007 ± 0.175 kJ/molLane 1953, 3rd Law
8.03726.1 CH3CH2Cl (g) + 3 O2 (g) → 2 CO2 (g) HCl (aq, 600 H2O) + 2 H2O (cr,l) ΔrH°(298.15 K) = -337.73 ± 0.14 (×1.114) kcal/molFletcher 1971, as quoted by Pedley 1986
3.61779.1 C2H4 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -1411.18 ± 0.30 kJ/molRossini 1937
2.73728.3 C2H4 (g) HCl (g) → CH3CH2Cl (g) ΔrG°(486.9 K) = -8.75 ± 0.47 (×1.646) kJ/molHowlett 1955, 3rd Law
1.9117.2 1/2 O2 (g) H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
1.61722.1 C2H6 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -1560.68 ± 0.25 kJ/molPittam 1972
1.01642.1 H2 (g) C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.82555.1 CH2(CH2CH2CH2) (g) → 2 C2H4 (g) ΔrG°(750 K) = -13.37 ± 0.12 (×1.61) kcal/molQuick 1972, 3rd Law, note unc3
0.81780.1 C2H4 (g) H2 (g) → C2H6 (g) ΔrH°(355.15 K) = -32.831 ± 0.05 kcal/molKistiakowsky 1935
0.72368.14 CH2CCH2 (g) CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -8.78 ± 0.8 kJ/molFerguson 2013, est unc
0.61565.2 CO (g) → C+ (g) O (g) ΔrH°(0 K) = 22.3713 ± 0.0015 eVNg 2007
0.42368.11 CH2CCH2 (g) CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -2.24 ± 0.25 kcal/molKarton 2009b, Karton 2011
0.41519.7 C (graphite) O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
0.41780.2 C2H4 (g) H2 (g) → C2H6 (g) ΔrG°(723.15 K) = -10.867 ± 0.072 kcal/molKistiakowsky 1951
0.31855.5 C2H4 (g) → HCCH (g) C2H6 (g) ΔrH°(0 K) = 9.26 ± 0.20 kcal/molKarton 2007
0.31766.1 C2H4 (g) → 2 C (g) + 4 H (g) ΔrH°(0 K) = 2226.23 ± 0.70 kJ/molHarding 2007, Ferguson 2013
0.31856.1 C2H4 (g) → [HCCH]+ (g) H2 (g) ΔrH°(0 K) = 13.135 ± 0.005 (×1.139) eVMalow 1999, est unc
0.31856.2 C2H4 (g) → [HCCH]+ (g) H2 (g) ΔrH°(0 K) = 13.135 ± 0.005 (×1.139) eVMahnert 1996
0.32368.12 CH2CCH2 (g) CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -2.38 ± 0.3 kcal/molWheeler 2007
0.32267.12 CH3CH2CH3 (g) CH4 (g) → 2 C2H6 (g) ΔrH°(0 K) = 2.96 ± 0.20 kcal/molKarton 2011, Karton 2009b

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH3CH2Cl (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
97.4 Ethyl chlorideCH3CH2Cl (cr,l)CCCl-134.15-135.77± 0.21kJ/mol64.5138 ±
0.0019
75-00-3*500
58.0 EthyleneC2H4 (g)C=C60.9652.45± 0.13kJ/mol28.0532 ±
0.0016
74-85-1*0
58.0 Ethylene cation[C2H4]+ (g)C=[CH2+]1075.281068.07± 0.13kJ/mol28.0526 ±
0.0016
34470-02-5*0
39.3 EthaneC2H6 (g)CC-68.29-83.91± 0.14kJ/mol30.0690 ±
0.0017
74-84-0*0
29.3 Acetylene cation[HCCH]+ (g)C#[CH+]1328.851328.18± 0.14kJ/mol26.0367 ±
0.0016
25641-79-6*0
29.3 AcetyleneHCCH (g)C#C228.84228.28± 0.14kJ/mol26.0373 ±
0.0016
74-86-2*0
28.3 Carbon atomC (g)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080
7440-44-0*0
28.3 Carbon atomC (g, triplet)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080
7440-44-0*1
28.3 Carbon atomC (g, singlet)[C]833.332838.478± 0.050kJ/mol12.01070 ±
0.00080
7440-44-0*2
28.3 Carbon atom cationC+ (g)[C+]1797.8541803.452± 0.050kJ/mol12.01015 ±
0.00080
14067-05-1*0

Most Influential reactions involving CH3CH2Cl (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
0.8643728.1 C2H4 (g) HCl (g) → CH3CH2Cl (g) ΔrG°(471 K) = -10.007 ± 0.175 kJ/molLane 1953, 3rd Law
0.2553729.13 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrG°(278.276 K) = 0.673 ± 0.092 kJ/molGordon 1948, 3rd Law, ThermoData 2004
0.2493729.11 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrG°(283.123 K) = 0.246 ± 0.093 kJ/molHowlett 1955, 3rd Law, ThermoData 2004
0.2163729.4 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrH°(285.42 K) = 24.897 ± 0.10 kJ/molGordon 1948, ThermoData 2004, Manion 2002
0.1963729.9 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrG°(298.281 K) = -1.062 ± 0.105 kJ/molThermoData 2004, 3rd Law
0.0893726.1 CH3CH2Cl (g) + 3 O2 (g) → 2 CO2 (g) HCl (aq, 600 H2O) + 2 H2O (cr,l) ΔrH°(298.15 K) = -337.73 ± 0.14 (×1.114) kcal/molFletcher 1971, as quoted by Pedley 1986
0.0443728.3 C2H4 (g) HCl (g) → CH3CH2Cl (g) ΔrG°(486.9 K) = -8.75 ± 0.47 (×1.646) kJ/molHowlett 1955, 3rd Law
0.0273729.2 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrH°(298.15 K) = 24.15 ± 0.24 (×1.164) kJ/molThermoData 2004
0.0243729.3 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrH°(298.15 K) = 24.6 ± 0.3 kJ/molManion 2002
0.0133729.1 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrH°(298.15 K) = 24.35 ± 0.40 kJ/molNBS Tables 1989
0.0113723.4 CH3CH2Cl (g) CH3F (g) → CH3CH2F (g) CH3Cl (g) ΔrH°(0 K) = -1.54 ± 1.0 kcal/molRuscic G4
0.0113723.7 CH3CH2Cl (g) CH3F (g) → CH3CH2F (g) CH3Cl (g) ΔrH°(0 K) = -1.72 ± 1.0 kcal/molParthiban 2001, Ruscic W1RO
0.0093723.3 CH3CH2Cl (g) CH3F (g) → CH3CH2F (g) CH3Cl (g) ΔrH°(0 K) = -1.60 ± 1.1 kcal/molRuscic G3X
0.0093729.5 CH3CH2Cl (cr,l) → CH3CH2Cl (g) ΔrH°(290.459 K) = 25.217 ± 0.10 (×4.757) kJ/molYates 1926, ThermoData 2004
0.0083723.2 CH3CH2Cl (g) CH3F (g) → CH3CH2F (g) CH3Cl (g) ΔrH°(0 K) = -1.52 ± 1.2 kcal/molRuscic G3
0.0083723.1 CH3CH2Cl (g) CH3F (g) → CH3CH2F (g) CH3Cl (g) ΔrH°(0 K) = -1.56 ± 1.2 kcal/molRuscic G3B3
0.0073750.1 CH3CH2Cl (g) → [CH3CH2]+ (g) Cl (g) ΔrH°(0 K) = 11.74 ± 0.04 eVTraeger 1981, AE corr, note unc2
0.0063723.6 CH3CH2Cl (g) CH3F (g) → CH3CH2F (g) CH3Cl (g) ΔrH°(0 K) = -1.47 ± 1.3 kcal/molRuscic CBS-n
0.0063724.7 CH3CH2Cl (g) HF (g) → CH3CH2F (g) HCl (g) ΔrH°(0 K) = 4.95 ± 1.2 kcal/molParthiban 2001, Ruscic W1RO
0.0053722.7 CH3CH2Cl (g) CH4 (g) → CH3Cl (g) C2H6 (g) ΔrH°(0 K) = 4.80 ± 1.0 kcal/molParthiban 2002, Parthiban 2001, Ruscic W1RO


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.