Phenol, 3-methyl-4-nitro-
- Formula: C7H7NO3
- Molecular weight: 153.1354
- IUPAC Standard InChIKey: PIIZYNQECPTVEO-UHFFFAOYSA-N
- CAS Registry Number: 2581-34-2
- 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. - Other names: m-Cresol, 4-nitro-; 4-Nitro-3-cresol; p-Nitro-m-cresol; 2-Nitro-5-hydroxytoluene; 3-Methyl-4-nitrophenol; 4-Nitro-m-cresol; 4-Nitro-3-methylphenol; 5-Hydroxy-2-nitrotoluene; 4-Nitro-5-methylphenol; 4-Nitro-1-hydroxy-3-methylbenzene; 5-Methyl-4-nitrophenol; NSC 69190; p-Nitro-m-methylphenol
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Phase change data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 401.0 | K | N/A | Buchowski, Jodzewicz, et al., 1975 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 85.8 | kJ/mol | B | Heintz, Kapteina, et al., 2007 | AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
27.4 | 401. | Acree, 1991 | AC |
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 by: John E. Bartmess
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
C7H6NO3- + =
By formula: C7H6NO3- + H+ = C7H7NO3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1380. ± 8.8 | kJ/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1350. ± 8.4 | kJ/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
Gas phase ion energetics data
Go To: Top, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: John E. Bartmess
De-protonation reactions
C7H6NO3- + =
By formula: C7H6NO3- + H+ = C7H7NO3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1380. ± 8.8 | kJ/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1350. ± 8.4 | kJ/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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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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-3258 |
NIST MS number | 231438 |
Gas Chromatography
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 1222.3 | Van Durme, Dewulf, et al., 2007 | Program: not specified |
Capillary | HP-5 | 1225.1 | Van Durme, Dewulf, et al., 2007 | Program: not specified |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Buchowski, Jodzewicz, et al., 1975
Buchowski, H.; Jodzewicz, W.; Milek, R.; Ufnalski, W.; Maczynski, A.,
Solubility and Hydrogen Bonding. Part I. Solubility of 4-Nitro-5- Methylphenol in One-Component Solvents,
Rocz. Chem., 1975, 49, 1879-1887. [all data]
Heintz, Kapteina, et al., 2007
Heintz, A.; Kapteina, S.; Verevkin, S.P.,
Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations,
J. Phys. Chem. A, 2007, 111, 28, 6552-6562, https://doi.org/10.1021/jp0730388
. [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]
Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W.,
Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities,
J. Am. Chem. Soc., 1981, 103, 4017. [all data]
Van Durme, Dewulf, et al., 2007
Van Durme, J.; Dewulf, J.; Sysmans, W.; Leys, C.; Van Langenhove, H.,
Abatement and degradation pathways of toluene in indoor air by positive corona discharge,
Chemosphere, 2007, 68, 10, 1821-1829, https://doi.org/10.1016/j.chemosphere.2007.03.053
. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tfus Fusion (melting) point ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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