Benzoic acid, 4-methyl-
- Formula: C8H8O2
- Molecular weight: 136.1479
- IUPAC Standard InChI: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
- IUPAC Standard InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
- CAS Registry Number: 99-94-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: p-Toluic acid; p-Methylbenzoic acid; p-Toluylic acid; Crithminic acid; 4-Methylbenzoic acid; 4-Toluic acid; para-Toluic acid; NSC 2215; p-Carboxytoluene; p-Tolylcarboxylic acid
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Gas phase thermochemistry data
Go To: Top, IR Spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -78.97 ± 0.36 | kcal/mol | Ccb | Colomina, Jimenez, et al., 1986 | see Colomina, Boned, et al., 1961; ALS |
| ΔfH°gas | -78.97 | kcal/mol | N/A | Corral, 1960 | Value computed using ΔfHsolid° value of -429.2±1.1 kj/mol from Corral, 1960 and ΔsubH° value of 98.8 kj/mol from Colomina, Jimenez, et al., 1986.; DRB |
| ΔfH°gas | -77.56 | kcal/mol | N/A | Breitenbach and Derkosch, 1951 | Value computed using ΔfHsolid° value of -423.3±3.8 kj/mol from Breitenbach and Derkosch, 1951 and ΔsubH° value of 98.8 kj/mol from Colomina, Jimenez, et al., 1986.; DRB |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Gas phase 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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1213. | Ali, Wurster, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 70. C @ 1. min, 3. K/min; Tend: 220. C |
| Capillary | DB-5 | 1213. | Awadi Ali, Wurster, et al., 2008 | 70. C @ 1. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 220. C |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Colomina, Jimenez, et al., 1986
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C.,
Propiedades termoquimicas de derivados del acido benzoico. XIII. Presiones de vapor y entalpias de sublimacion y formacion de los acidos toluicos,
An. Quim., 1986, 82, 126-130. [all data]
Colomina, Boned, et al., 1961
Colomina, M.; Boned, M.L.; Turrion, C.,
Investigaciones termoquimicas sobre los acidos alquilbenzoicos. I. Acidos toluicos,
An. Fis. Quim., 1961, 57, 655-664. [all data]
Corral, 1960
Corral, L.B.,
Investigaciones termoquimicas sobre los acidos toluicos y dimetilbenzoicos,
Rev. R. Acad. Cienc., 1960, 54, 365-403. [all data]
Breitenbach and Derkosch, 1951
Breitenbach, J.W.; Derkosch, J.,
Verbrennungswarmen von peroxyden und verwandten verbindungen sowie von polystrolen,
Monatsh. Chem., 1951, 82, 177-179. [all data]
Ali, Wurster, et al., 2008
Ali, N.A.A.; Wurster, M.; Arnold, N.; Teichert, A.; Schmidt, J.; Lindequist, U.; Wessjohann, L.,
Chemical composition and biological activities of essential oils from the oleogum resins of three endemic soqotraen Boswellia species,
Rec. Nat. Prod., 2008, 2, 1, 6-12. [all data]
Awadi Ali, Wurster, et al., 2008
Awadi Ali, N.A.; Wurster, M.; Arnold, N.; Teicher, A.; Schmidt, J.; Lindequist, U.; Wessjohann, L.,
Chemical composition and biological activity of essential oils from the Oleogum resins of three endemic soqotraen Boswellia species,
Rec. Nat. Prod., 2008, 2, 1, 6-12. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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