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Benzene, 1-methyl-4-nitro-


Gas phase thermochemistry data

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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
Deltafgas7.38 ± 0.94kcal/molCcbLenchitz, Velicky, et al., 1971 

Condensed phase thermochemistry data

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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
Deltafsolid-11.52 ± 0.72kcal/molCcbLenchitz, Velicky, et al., 1971ALS
Quantity Value Units Method Reference Comment
Deltacsolid-885.96 ± 0.70kcal/molCcbLenchitz, Velicky, et al., 1971ALS
Deltacsolid-888.8kcal/molCcbGarner and Abernethy, 1921ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
41.18298.15Richardson and Savill, 1979crystaline, I phase; T = 270 to 340 K. Equations only. Data for stable and metastable crystal form.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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
Tboil511. ± 4.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus325. ± 2.KAVGN/AAverage of 15 out of 17 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple324.780KN/AAndon and Connett, 1980Uncertainty assigned by TRC = 0.002 K; TRC
Quantity Value Units Method Reference Comment
Deltasub17.9 ± 0.24kcal/molGSWidegren and Bruno, 2010Based on data from 283. - 313. K.; AC
Deltasub18.9 ± 0.6kcal/molVLenchitz, Velicky, et al., 1971ALS
Deltasub18.9 ± 0.60kcal/molMELenchitz, Velicky, et al., 1971AC
Deltasub18.9kcal/molN/ALenchitz and Velicky, 1970Based on data from 298. - 310. K.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.6422.EBAim, 1994Based on data from 407. - 457. K.; AC
11.9438.AStephenson and Malanowski, 1987Based on data from 423. - 512. K.; AC
13.0402.N/ALevin and Shtern, 1938Based on data from 387. - 493. K. See also Aim, 1994.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
420.86 - 506.404.08671699.858-90.468Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.018324.8Acree, 1991AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
4.0179324.788crystaline, IliquidAndon and Connett, 1980, 2DH
16.917318.5crystaline, IIliquidRichardson and Savill, 1979Metastable form.; DH
16.683324.7crystaline, IliquidRichardson and Savill, 1979DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
12.37324.788crystaline, IliquidAndon and Connett, 1980, 2DH
53.11318.5crystaline, IIliquidRichardson and Savill, 1979Metastable; DH
51.39324.7crystaline, IliquidRichardson and Savill, 1979DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Bromine anion + Benzene, 1-methyl-4-nitro- = (Bromine anion bullet Benzene, 1-methyl-4-nitro-)

By formula: Br- + C7H7NO2 = (Br- bullet C7H7NO2)

Quantity Value Units Method Reference Comment
Deltar16.2 ± 1.8kcal/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar6.8 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.8423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

C7H6NO2- + Hydrogen cation = Benzene, 1-methyl-4-nitro-

By formula: C7H6NO2- + H+ = C7H7NO2

Quantity Value Units Method Reference Comment
Deltar352.5 ± 2.1kcal/molG+TSTaft and Topsom, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar353.1 ± 2.4kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar345.3 ± 2.0kcal/molIMRETaft and Topsom, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar345.9 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

Chlorine anion + Benzene, 1-methyl-4-nitro- = (Chlorine anion bullet Benzene, 1-methyl-4-nitro-)

By formula: Cl- + C7H7NO2 = (Cl- bullet C7H7NO2)

Quantity Value Units Method Reference Comment
Deltar7.50kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.5300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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

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Mass spectrum
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Additional Data

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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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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.

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]

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]

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]

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 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]

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References