Benzene, 1-methyl-4-nitro-
- Formula: C7H7NO2
- Molecular weight: 137.1360
- IUPAC Standard InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
- CAS Registry Number: 99-99-0
- 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. - Species with the same structure:
- Other names: Toluene, p-nitro-; p-Methylnitrobenzene; p-Nitrotoluene; PNT; 1-Methyl-4-nitrobenzene; 4-Methylnitrobenzene; 4-Nitrotoluene; 4-Nitrotoluol; NCI-C60537; NSC 9579
- Information on this page:
- Other data available:
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Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
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 |
---|---|---|---|---|---|
Tboil | 511. ± 4. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 325. ± 2. | K | AVG | N/A | Average of 15 out of 17 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 324.780 | K | N/A | Andon and Connett, 1980 | Uncertainty assigned by TRC = 0.002 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 74.8 ± 1.0 | kJ/mol | GS | Widegren and Bruno, 2010 | Based on data from 283. to 313. K.; AC |
ΔsubH° | 79. ± 3. | kJ/mol | V | Lenchitz, Velicky, et al., 1971 | ALS |
ΔsubH° | 79.1 ± 2.5 | kJ/mol | ME | Lenchitz, Velicky, et al., 1971 | AC |
ΔsubH° | 79.1 | kJ/mol | N/A | Lenchitz and Velicky, 1970 | Based on data from 298. to 310. K.; AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
52.8 | 422. | EB | Aim, 1994 | Based on data from 407. to 457. K.; AC |
49.8 | 438. | A | Stephenson and Malanowski, 1987 | Based on data from 423. to 512. K.; AC |
54.2 | 402. | N/A | Levin and Shtern, 1938 | Based on data from 387. to 493. K. See also Aim, 1994.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
420.86 to 506.40 | 4.0924 | 1699.858 | -90.468 | Dreisbach and Shrader, 1949 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
16.81 | 324.8 | Acree, 1991 | AC |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
16.811 | 324.788 | crystaline, I | liquid | Andon and Connett, 1980, 2 | DH |
70.781 | 318.5 | crystaline, II | liquid | Richardson and Savill, 1979 | Metastable form.; DH |
69.802 | 324.7 | crystaline, I | liquid | Richardson and Savill, 1979 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
51.76 | 324.788 | crystaline, I | liquid | Andon and Connett, 1980, 2 | DH |
222.2 | 318.5 | crystaline, II | liquid | Richardson and Savill, 1979 | Metastable; DH |
215.0 | 324.7 | crystaline, I | liquid | Richardson and Savill, 1979 | DH |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-6817 |
NIST MS number | 228474 |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Andon and Connett, 1980
Andon, R.J.L.; Connett, J.E.,
Calibrants for thermal analysis. measurement of their enthalpies of fusion by adiabatic calorimetry.,
Thermochim. Acta, 1980, 42, 241. [all data]
Widegren and Bruno, 2010
Widegren, Jason A.; Bruno, Thomas J.,
Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K «8224»,
J. Chem. Eng. Data, 2010, 55, 1, 159-164, https://doi.org/10.1021/je900293j
. [all data]
Lenchitz, Velicky, et al., 1971
Lenchitz, C.; Velicky, R.W.; Silvestro, G.; Schlosberg, L.P.,
Thermodynamic properties of several nitrotoluenes,
J. Chem. Thermodyn., 1971, 3, 689-692. [all data]
Lenchitz and Velicky, 1970
Lenchitz, Charles; Velicky, Rodolf W.,
Vapor pressure and heat of sublimation of three nitrotoluenes,
J. Chem. Eng. Data, 1970, 15, 3, 401-403, https://doi.org/10.1021/je60046a022
. [all data]
Aim, 1994
Aim, Karel,
Saturated Vapor Pressure Measurements on Isomeric Mononitrotoluenes at Temperatures between 380 and 460 K,
J. Chem. Eng. Data, 1994, 39, 3, 591-594, https://doi.org/10.1021/je00015a044
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Levin and Shtern, 1938
Levin, E.; Shtern, I.,
Educ. Psychol. Meas., 1938, 11, 426. [all data]
Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A.,
Vapor Pressure--Temperature Data on Some Organic Compounds,
Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Andon and Connett, 1980, 2
Andon, R.J.L.; Connett, J.E.,
Calibrants for thermal analysis. Measurement of their enthalpies of fusion by adiabatic calorimetry,
Thermochim. Acta, 1980, 42, 241-247. [all data]
Richardson and Savill, 1979
Richardson, M.J.; Savill, N.G.,
Free energy changes by differential scanning calorimetry: application to a low energy but metastable form of p-nitrotoluene,
Thermochim. Acta, 1979, 30, 327-337. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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