Phenol, 3-nitro-
- Formula: C6H5NO3
- Molecular weight: 139.1088
- IUPAC Standard InChIKey: RTZZCYNQPHTPPL-UHFFFAOYSA-N
- CAS Registry Number: 554-84-7
- 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: Phenol, m-nitro-; m-Nitrophenol; m-Hydroxynitrobenzene; 3-Hydroxynitrobenzene; 3-Nitrophenol; m-Nitrofenol; meta-Nitrophenol; 1-Hydroxy-3-nitrobenzene; NSC 1551
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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 |
---|---|---|---|---|---|
Tfus | 368. ± 4. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 20.5 | kcal/mol | B | Heintz, Kapteina, et al., 2007 | AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 21.80 ± 0.12 | kcal/mol | C | Sabbah and Gouali, 1994 | Author was aware that data differs from previously reported values; ALS |
ΔsubH° | 21.8 ± 0.1 | kcal/mol | C | Sabbah and Gouali, 1994, 2 | AC |
ΔsubH° | 23.9 ± 0.1 | kcal/mol | V | Ribeiro Da Silva, Reis, et al., 1992 | ALS |
ΔsubH° | 23.9 ± 0.1 | kcal/mol | N/A | Ribeiro Da Silva, Reis, et al., 1992 | AC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
467.2 | 0.092 | Weast and Grasselli, 1989 | BS |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
23.5 ± 0.1 | 321. | ME | Ribeiro Da Silva, Reis, et al., 1992 | AC |
18.2 | 319.5 | A | Stephenson and Malanowski, 1987 | Based on data from 305. to 334. K.; AC |
21.9 ± 0.5 | 328. | V | Wolf and Weghofer, 1938 | ALS |
21.9 ± 0.41 | 325. to 336. | N/A | Trieschmann, 1935 | See also Wolf and Weghofer, 1938, 2 and Jones, 1960.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.5880 | 370.0 | Poeti, Fanelli, et al., 1982 | DH |
4.316 | 369. | Musuc, Razus, et al., 2002 | AC |
4.587 | 371.2 | Acree, 1991 | See also Sabbah and Gouali, 1994, 2.; AC |
4.59 | 370. | Poeti, Fanelli, et al., 1982 | AC |
5.0908 | 369.95 | Booss and Hauschildt, 1972 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.40 | 370.0 | Poeti, Fanelli, et al., 1982 | DH |
13.8 | 369.95 | Booss and Hauschildt, 1972 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.0399 | 356. | crystaline, II | crystaline, I | Wojcik and Marqueton, 1989 | DH |
4.7706 | 370. | crystaline, I | liquid | Wojcik and Marqueton, 1989 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.11 | 356. | crystaline, II | crystaline, I | Wojcik and Marqueton, 1989 | DH |
13. | 370. | crystaline, I | liquid | Wojcik and Marqueton, 1989 | DH |
IR Spectrum
Go To: Top, Phase change data, 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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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 | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 290675 |
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.
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]
Sabbah and Gouali, 1994
Sabbah, R.; Gouali, M.,
Energetics of intra- and inter-molecular bonds in the three nitrophenols,
Aust. J. Chem., 1994, 47, 1651-1660. [all data]
Sabbah and Gouali, 1994, 2
Sabbah, R.; Gouali, M.,
Energetics of Intra- and Inter-molecular Bonds in the Three Nitrophenols,
Aust. J. Chem., 1994, 47, 9, 1651-621, https://doi.org/10.1071/CH9941651
. [all data]
Ribeiro Da Silva, Reis, et al., 1992
Ribeiro Da Silva, M.A.V.; Reis, A.M.M.V.; Monte, M.J.S.; Bartolo, M.M.S.S.F.; Rodrigues, J.A.R.G.O.,
Enthalpy of combustion, vapour pressures, and enthalpy of sublimation of 3-nitrophenol,
J. Chem. Thermodyn., 1992, 24, 653-659. [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]
Wolf and Weghofer, 1938
Wolf, K.L.; Weghofer, H.,
Uber sublimationswarmen,
Z. Phys. Chem., 1938, 39, 194-208. [all data]
Trieschmann, 1935
Trieschmann, H.G.,
, Ph.D. Dissertation, Inst. Fur Phys. Chem. and Electrochem. der Universitat Kiel, Germany, 1935. [all data]
Wolf and Weghofer, 1938, 2
Wolf, K.L.; Weghofer, H.Z.,
Z. Phys. Chem. Abt. B, 1938, 39, 194. [all data]
Jones, 1960
Jones, A.H.,
Sublimation Pressure Data for Organic Compounds.,
J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019
. [all data]
Poeti, Fanelli, et al., 1982
Poeti, G.; Fanelli, E.; Braghetti, M.,
A differential scanning calorimetric study of some phenol derivatives,
J. Therm. Anal., 1982, 24(2), 273-279. [all data]
Musuc, Razus, et al., 2002
Musuc, A.M.; Razus, D.; Oancea, D.,
Analele Universitatii Bucuresti Chimie, 2002, 11, 2, 147. [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]
Booss and Hauschildt, 1972
Booss, H.J.; Hauschildt, K.R.,
Die Schmelzenthalpie des Benzils und 4-Nitrophenols,
Z. Anal. Chem., 1972, 261(1), 32. [all data]
Wojcik and Marqueton, 1989
Wojcik, G.; Marqueton, Y.,
The phase transition of m-nitrophenol,
Mol. Cryst. Liq. Cryst., 1989, 168, 247-254. [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 ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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