Benzaldehyde, 3-nitro-

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-120.kJ/molCcbZavoianu, Contineanu, et al., 1987 
Quantity Value Units Method Reference Comment
Deltacsolid-3350.kJ/molCcbZavoianu, Contineanu, et al., 1987 

Phase change 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:
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

Quantity Value Units Method Reference Comment
Tfus331.65KN/AHajos, 1959Uncertainty assigned by TRC = 2. K; TRC
Tfus330.25KN/ALevi and Nicholls, 1958Uncertainty assigned by TRC = 1. K; TRC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
437.20.031Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
62.0416.AStephenson and Malanowski, 1987Based on data from 401. - 552. K.; AC

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 + Benzaldehyde, 3-nitro- = (Bromine anion bullet Benzaldehyde, 3-nitro-)

By formula: Br- + C7H5NO3 = (Br- bullet C7H5NO3)

Quantity Value Units Method Reference Comment
Deltar82.4 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar43.1 ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
43.1423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

Gas phase ion energetics 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: John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
1.43 ± 0.10IMREChowdhury, Kishi, et al., 1989«DELTA»Gea(423 K) = -31.7 kcal/mol, «DELTA»S = -2 eu est
1.336 ± 0.087IMREMishima, Huh, et al., 1993«DELTA»Gea(343 K)=-31.4 kcal/mol. Reanchored to EA(PhNO2), Kebarle and Chowdhury, 1987.

Ion clustering 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + Benzaldehyde, 3-nitro- = (Bromine anion bullet Benzaldehyde, 3-nitro-)

By formula: Br- + C7H5NO3 = (Br- bullet C7H5NO3)

Quantity Value Units Method Reference Comment
Deltar82.4 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar43.1 ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
43.1423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

IR Spectrum

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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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin SOUTHERN RESEARCH INSTITUTE
Source reference COBLENTZ NO. 8320
Date 1958/01/13
Name(s) 3-nitrobenzaldehyde
State SOLID (1.0 mg / 650 mg KBr DISC)
SPECTRAL CONTAMINATION DUE TO H2O AROUND 3400 CM-1
Instrument PERKIN-ELMER 21 (GRATING)
Instrument parameters FILTER CHANGE AT 1100 CM-1
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

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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: 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-IW-3685
NIST MS number 228284

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.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Lang (editor), 1963
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 19657
Instrument Unicam SP 500
Melting point 58

Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedOV-101140.1304.2Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101160.1314.5Hassani and Meklati, 1992N2, Chromosorb G HP; Column length: 5. m

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Zavoianu, Contineanu, et al., 1987
Zavoianu, D.; Contineanu, I.; Moga-Gheorghe, S.; Marchidan, D.I., Structure and reactivity of nitriles. II. Condensing reactions of methyl and dimethylphenylacetonitriles with substituted aromatic aldehydes, Rev. Chim. (Bucharest), 1987, 38, 9-15. [all data]

Hajos, 1959
Hajos, A., Experiments in the Domain of chloroamphenicols VIII. Preparation of nitroacetophenones and nitrobenzaldehydes and various derivatives through oxidative oxime cleavage, Acta Chim. Acad. Sci. Hung., 1959, 21, 131. [all data]

Levi and Nicholls, 1958
Levi, L.; Nicholls, R.V.V., Formation of Styrene by Pyrolysis of Aromatic Heterocyclic Aldehyde- Aliphatic Acid Anhydride Mixtures on Morden Bentonite, Ind. Eng. Chem., 1958, 50, 1005. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

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]

Chowdhury, Kishi, et al., 1989
Chowdhury, S.; Kishi, H.; Dillow, G.W.; Kebarle, P., Electron Affinities of Substituted Nitrobenzenes, Can. J. Chem., 1989, 67, 4, 603, https://doi.org/10.1139/v89-091 . [all data]

Mishima, Huh, et al., 1993
Mishima, M.; Huh, C.; Nakamura, H.; Fujio, M.; Tsuno, Y., Electron Affinities of Benzaldehydes. Substituent Effects on Stabilities of Aromatic Radical Anions., Tetrahed. Lett., 1993, 34, 26, 4223, https://doi.org/10.1016/S0040-4039(00)60533-6 . [all data]

Kebarle and Chowdhury, 1987
Kebarle, P.; Chowdhury, S., Electron affinities and electron transfer reactions, Chem. Rev., 1987, 87, 513. [all data]

Lang (editor), 1963
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1963, 4, 93. [all data]

Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0 . [all data]

Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193 . [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References