Benzene, nitro-
- Formula: C6H5NO2
- Molecular weight: 123.1094
- IUPAC Standard InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
- IUPAC Standard InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
- CAS Registry Number: 98-95-3
- 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: Essence of Mirbane; Essence of Myrbane; Mirbane oil; Nitrobenzene; Nitrobenzol; Oil of Mirbane; Oil of Myrbane; Nitrobenzeen; Nitrobenzen; NCI-C60082; Rcra waste number U169; UN 1662; NSC 9573
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 16.38 ± 0.16 | kcal/mol | Ccb | Lebedeva, Katin, et al., 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 15.72 ± 0.10 kcal/mol |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 2.98 ± 0.13 | kcal/mol | Ccb | Lebedeva, Katin, et al., 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 2.32 ± 0.10 kcal/mol; ALS |
| ΔfH°liquid | -3.9 | kcal/mol | Ccb | Swarts, 1914 | See 14SWA2; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -738.07 ± 0.10 | kcal/mol | Ccb | Lebedeva, Katin, et al., 1971 | ALS |
| ΔcH°liquid | -739.9 | kcal/mol | Ccb | Garner and Abernethy, 1921 | ALS |
| ΔcH°liquid | -734.65 | kcal/mol | Ccb | Swarts, 1914 | See 14SWA2; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 53.61 | cal/mol*K | N/A | Parks, Todd, et al., 1936 | Extrapolation below 90 K, 62.13 J/mol*K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 42.38 | 303.15 | Reddy, 1986 | T = 303.15, 313.15 K.; DH |
| 43.291 | 298.15 | Lainez, Rodrigo, et al., 1985 | DH |
| 42.1 | 303. | Pacor, 1967 | DH |
| 43.07 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 373 K.; DH |
| 45.10 | 335.5 | Lutskii and Panova, 1958 | T = 62 to 141°C. Value is unsmoothed experimental datum.; DH |
| 43.009 | 293.15 | Mazur, 1939 | T = 5 to 20°C.; DH |
| 43.00 | 293. | Mazur, 1939, 2 | T = 5 to 20°C.; DH |
| 44.620 | 298.1 | Parks, Todd, et al., 1936 | T = 90 to 300 K.; DH |
| 44.630 | 298. | Parks and Todd, 1934 | T = 273 to 299 K.; DH |
| 42.40 | 303. | Willams and Daniels, 1924 | T = 303 to 358 K. Equation only.; DH |
| 42.50 | 298. | von Reis, 1881 | T = 291 to 486 K.; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lebedeva, Katin, et al., 1971
Lebedeva, N.D.; Katin, Y.A.; Akhmedova, G.Y.,
Standard enthalpy of formation of nitrobenzene,
Russ. J. Phys. Chem. (Engl. Transl.), 1971, 45, 1192-1193. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Swarts, 1914
Swarts, F.,
Sur la chaleur de combustion de quelques derives nitres aromatlques,
Recl. Trav. Chim. Pays-Bas, 1914, 33, 281-298. [all data]
Garner and Abernethy, 1921
Garner, W.E.; Abernethy, C.L.,
Heats of combustion and formation of nitro-compounds. Part I. - Benzene, toluene, phenol and methylaniline series,
Proc. Roy. Soc. London A, 1921, 213-235. [all data]
Parks, Todd, et al., 1936
Parks, G.S.; Todd, S.S.; Moore, W.A.,
Thermal data on organic compounds. XVI. Some heat capacity, entropy and free energy data for typical benzene derivatives and heterocyclic compounds,
J. Am. Chem. Soc., 1936, 58, 398-401. [all data]
Reddy, 1986
Reddy, K.S.,
Isentropic compressibilities of binary liquid mixtures at 303.15 and 313.15 K,
J. Chem. Eng. Data, 1986, 31, 238-240. [all data]
Lainez, Rodrigo, et al., 1985
Lainez, A.; Rodrigo, M.; Roux, A.H.; Grolier, J.-P.E.; Wilhelm, E.,
Relations between structure and thermodynamic properties. Heat capacities of polar substances (nitrobenzene and benzonitrile) in alkane solutions,
Calorim. Anal. Therm., 1985, 16, 153-158. [all data]
Pacor, 1967
Pacor, P.,
Applicability of the DuPont 900 DTA apparatus in quantitative differential thermal analysis,
Anal. Chim. Acta, 1967, 37, 200-208. [all data]
Rastorguev and Ganiev, 1967
Rastorguev, Yu.L.; Ganiev, Yu.A.,
Study of the heat capacity of selected solvents,
Izv. Vyssh. Uchebn. Zaved. Neft Gaz. 10, 1967, No.1, 79-82. [all data]
Lutskii and Panova, 1958
Lutskii, A.E.; Panova, A.N.,
Specific heat of liquid nitrobenzene,
Zhur. Fiz. Khim., 1958, 32, 2183-2185. [all data]
Mazur, 1939
Mazur, J.,
Über die spezifische Wärme des Nitrobenzols,
Acta Phys. Pol., 1939, 7, 290-304. [all data]
Mazur, 1939, 2
Mazur, J.,
Über die spezifische Wärme des Äthyläthers, des Nitrobenzols und des Schwefelkohlenstoffs,
Z. Physik., 1939, 113, 710-720. [all data]
Parks and Todd, 1934
Parks, G.S.; Todd, S.S.,
Some heat capacity data for liquid nitrobenzene, no indication of allotropy,
J. Chem. Phys., 1934, 2, 440-441. [all data]
Willams and Daniels, 1924
Willams, J.W.; Daniels, F.,
The specific heats of certain organic liquids at elevated temperatures,
J. Am. Chem. Soc., 1924, 46, 903-917. [all data]
von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
Ann. Physik [3], 1881, 13, 447-464. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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