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].

o-Tolualdehyde

Formula: CH3C6H4C(O)H (cr, l, ortho)

CAS RN: 529-20-4

ATcT ID: 529-20-4*500

SMILES: Cc1ccccc1C=O

InChI: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

InChIKey: BTFQKIATRPGRBS-UHFFFAOYSA-N

Hills Formula: C8H8O1

2D Image:

Aliases: CH3C6H4C(O)H; 2-Methylbenzaldehyde; 2-Tolualdehyde; o-Tolualdehyde; 2-Formyltoluene; o-Formyltoluene; o-Toluic aldehyde; o-Tolylaldehyde; o-Methylbenzaldehyde; o-CH3C6H4C(O)H; NSC 103152

Relative Molecular Mass: 120.1485 ± 0.0064

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-119.4	± 1.1	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3C6H4C(O)H (cr, l, ortho)

The 20 contributors listed below account only for 60.6% of the provenance of Δ_fH° of CH3C6H4C(O)H (cr, l, ortho).
A total of 80 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
26.7	6927.1	CH3C6H4C(O)H (cr, l, ortho) + 19/2 O2 (g) → 8 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -4170.4 ± 2.1 kJ/mol	Bilodeau 1999
4.3	6897.1	C6H5C(O)CH3 (cr,l) + 19/2 O2 (g) → 8 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -4148.80 ± 0.89 (×2.43) kJ/mol	Colomina 1961
3.0	6863.1	C6H5C(O)H (cr,l) + 8 O2 (g) → 7 CO2 (g) + 3 H2O (l)	Δ_rH°(298.15 K) = -3524.94 ± 1.97 kJ/mol	Ambrose 1975b
2.5	6926.5	CH3C6H4C(O)H (g, ortho) + C6H6 (g) → C6H5C(O)H (g) + C6H5CH3 (g)	Δ_rH°(0 K) = -0.72 ± 0.85 kcal/mol	Ruscic W1RO
2.5	6928.1	CH3C6H4C(O)H (cr, l, ortho) → CH3C6H4C(O)H (g, ortho)	Δ_rH°(298.15 K) = 52.51 ± 0.24 kJ/mol	Emelyanenko 2013
2.2	6926.2	CH3C6H4C(O)H (g, ortho) + C6H6 (g) → C6H5C(O)H (g) + C6H5CH3 (g)	Δ_rH°(0 K) = -0.82 ± 0.90 kcal/mol	Ruscic G4
2.2	6926.4	CH3C6H4C(O)H (g, ortho) + C6H6 (g) → C6H5C(O)H (g) + C6H5CH3 (g)	Δ_rH°(0 K) = -0.70 ± 0.90 kcal/mol	Ruscic CBS-n
2.2	6926.1	CH3C6H4C(O)H (g, ortho) + C6H6 (g) → C6H5C(O)H (g) + C6H5CH3 (g)	Δ_rH°(0 K) = -0.67 ± 0.90 kcal/mol	Ruscic G3X
1.8	6926.3	CH3C6H4C(O)H (g, ortho) + C6H6 (g) → C6H5C(O)H (g) + C6H5CH3 (g)	Δ_rH°(0 K) = -0.67 ± 1.0 kcal/mol	Ruscic CBS-n
1.6	6905.1	CH3C6H4C(O)H (cr, l, para) + 19/2 O2 (g) → 8 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -4159.6 ± 3.7 (×1.354) kJ/mol	Bilodeau 1999
1.3	6925.5	CH3C6H4C(O)H (g, ortho) → C6H5C(O)CH3 (g)	Δ_rH°(0 K) = -4.06 ± 1.2 kcal/mol	Ruscic W1RO
1.3	6711.4	C6H5CH3 (l) + 9 O2 (g) → 7 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -934.45 ± 0.12 kcal/mol	Good 1969
1.3	6711.1	C6H5CH3 (l) + 9 O2 (g) → 7 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -934.49 ± 0.12 kcal/mol	Prosen 1945a, as quoted by Cox 1970
1.1	6865.5	C6H5C(O)H (g) + CH4 (g) → C6H6 (g) + CH3CHO (g)	Δ_rH°(0 K) = 7.06 ± 0.9 kcal/mol	Ruscic W1RO
1.1	6925.4	CH3C6H4C(O)H (g, ortho) → C6H5C(O)CH3 (g)	Δ_rH°(0 K) = -4.02 ± 1.3 kcal/mol	Ruscic CBS-n
1.1	6925.2	CH3C6H4C(O)H (g, ortho) → C6H5C(O)CH3 (g)	Δ_rH°(0 K) = -3.61 ± 1.3 kcal/mol	Ruscic G4
0.9	6925.1	CH3C6H4C(O)H (g, ortho) → C6H5C(O)CH3 (g)	Δ_rH°(0 K) = -3.65 ± 1.4 kcal/mol	Ruscic G3X
0.9	6865.2	C6H5C(O)H (g) + CH4 (g) → C6H6 (g) + CH3CHO (g)	Δ_rH°(0 K) = 7.85 ± 1.0 kcal/mol	Ruscic G4
0.9	6865.4	C6H5C(O)H (g) + CH4 (g) → C6H6 (g) + CH3CHO (g)	Δ_rH°(0 K) = 7.96 ± 1.0 kcal/mol	Ruscic CBS-n
0.9	6867.5	C6H5C(O)H (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CHO (g)	Δ_rH°(0 K) = 1.25 ± 0.85 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3C6H4C(O)H (cr, l, ortho)

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
97.6	o-Tolualdehyde	CH3C6H4C(O)H (g, ortho)	-44.7	-66.9	± 1.1	kJ/mol	120.1485 ± 0.0064	529-20-4*0
61.6	o-Toluoyl	CH3C6H4CO (g, ortho)	109.7	91.3	± 1.4	kJ/mol	119.1406 ± 0.0064	104680-89-9*0
55.9	p-Tolualdehyde	CH3C6H4C(O)H (g, para)	-49.8	-72.8	± 1.2	kJ/mol	120.1485 ± 0.0064	104-87-0*0
55.7	Benzaldehyde	C6H5C(O)H (g)	-19.75	-37.54	± 0.77	kJ/mol	106.1219 ± 0.0056	100-52-7*0
55.6	m-Tolualdehyde	CH3C6H4C(O)H (g, meta)	-49.1	-71.9	± 1.2	kJ/mol	120.1485 ± 0.0064	620-23-5*0
54.4	m-Tolualdehyde	CH3C6H4C(O)H (cr, l, meta)		-125.6	± 1.3	kJ/mol	120.1485 ± 0.0064	620-23-5*500
53.1	2,3-Dimethylbenzaldehyde	CH3C6H3(CH3)C(O)H (g, ortho-meta)	-66.3	-94.3	± 2.4	kJ/mol	134.1751 ± 0.0072	5779-93-1*0
52.5	p-Tolualdehyde	CH3C6H4C(O)H (cr, l, para)		-126.4	± 1.3	kJ/mol	120.1485 ± 0.0064	104-87-0*500
48.2	Acetophenone	C6H5C(O)CH3 (g)	-61.4	-84.6	± 1.0	kJ/mol	120.1485 ± 0.0064	98-86-2*0
45.0	Acetophenone	C6H5C(O)CH3 (cr,l)		-140.0	± 1.1	kJ/mol	120.1485 ± 0.0064	98-86-2*500

Most Influential reactions involving CH3C6H4C(O)H (cr, l, ortho)

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
0.990	6928.1	CH3C6H4C(O)H (cr, l, ortho) → CH3C6H4C(O)H (g, ortho)	Δ_rH°(298.15 K) = 52.51 ± 0.24 kJ/mol	Emelyanenko 2013
0.271	6927.1	CH3C6H4C(O)H (cr, l, ortho) + 19/2 O2 (g) → 8 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -4170.4 ± 2.1 kJ/mol	Bilodeau 1999

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.