Benzoic acid, 4-nitro-, methyl ester
- Formula: C8H7NO4
- Molecular weight: 181.1455
- IUPAC Standard InChI: InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
- IUPAC Standard InChIKey: YOJAHJGBFDPSDI-UHFFFAOYSA-N
- CAS Registry Number: 619-50-1
- Chemical structure:
This structure is also available as a 2d Mol file - Species with the same structure:
- Other names: Benzoic acid, p-nitro-, methyl ester; p-Nitrobenzoic acid methyl ester; Methyl p-nitrobenzoate; Methyl 4-nitrobenzoate; Methyl para-nitrobenzoate; Methyl ester of 4-Nitrobenzoic acid; 4-Nitrobenzoic acid methyl ester
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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 |
|---|---|---|---|---|---|
| ΔfH°liquid | -92.55 ± 0.31 | kcal/mol | Cm | Guthrie, Pike, et al., 1992 | Hydrolysis |
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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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 SOC. Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | DOW CHEMICAL COMPANY |
| Source reference | COBLENTZ NO. 06395 |
| Date | 1964/06/15 |
| Name(s) | methyl 4-nitrobenzoate |
| State | SOLID (SPLIT MULL) SPECTRAL FEATURE AT 1991 CM-1 IS PROBABLY AN ARTIFACT CAUSED BY GRATING CHANGE |
| Instrument | DOW KBr FOREPRISM-GRATING |
| Instrument parameters | BLAZED AT 3.5, 12.0, 20.0 MICRON AND CHANGED AT 5.0, 7.5, 14.9 MICRON |
| Resolution | 2 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY |
| Melting point | 95 C |
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-1471 |
| NIST MS number | 229348 |
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.
Spectrum
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Additional Data
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| Source | Lang (editor), 1969 |
|---|---|
| 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. 19061 |
| Instrument | Unicam SP 500 |
| Melting point | 94-96 |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 160. | 1432. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 180. | 1427. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 200. | 1449. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 220. | 1440. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 240. | 1411. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-351 | 180. | 2273. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
| Capillary | OV-351 | 200. | 2314. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
| Capillary | OV-351 | 220. | 2314. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1423. | Korhonen, 1986 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 310. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | SE-30 | 1445. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-351 | 2250. | Korhonen, 1986 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 220. C |
References
Go To: Top, Condensed phase thermochemistry 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.
Guthrie, Pike, et al., 1992
Guthrie, J.P.; Pike, D.C.; Lee, Y.-C.,
Equilibrium constants and heats of formation of methyl esters and N,N-dimethyl amides of substituted benzoic acids,
Can. J. Chem., 1992, 70, 1671-1683. [all data]
Lang (editor), 1969
Lang (editor), L.,
Absorption Spectra in the Ultraviolet and Visible Region, 1969, 12, 53. [all data]
Korhonen, 1986
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns,
J. Chromatogr., 1986, 356, 285-299, https://doi.org/10.1016/S0021-9673(00)91489-4
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Notes
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- Symbols used in this document:
ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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