- Formula: C6H5ClO
- Molecular weight: 128.556
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
- CAS Registry Number: 106-48-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: p-Chlorophenol; Phenol, p-chloro-; 4-Chlorophenol; 4-Hydroxychlorobenzene; p-Chlorfenol; Applied 3-78; NSC 2877; p-Chlorophenic acid; Parachlorophenol
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase ion energetics data
Go To: Top, 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:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H5ClO+ (ion structure unspecified)
Ionization energy determinations
|9.07||EI||Crable and Kearns, 1962||RDSH|
|8.69||PE||Baker, May, et al., 1968||Vertical value; RDSH|
C6H4ClO- + =
By formula: C6H4ClO- + H+ = C6H5ClO
|rH°||1435. ± 8.8||kJ/mol||G+TS||Fujio, McIver, et al., 1981||gas phase; Exptl «DELTA»Hf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale; B|
|rH°||1438. ± 9.6||kJ/mol||G+TS||Kebarle and McMahon, 1977||gas phase; B|
|rG°||1407. ± 8.4||kJ/mol||IMRE||Fujio, McIver, et al., 1981||gas phase; Exptl «DELTA»Hf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale; B|
|rG°||1409. ± 8.4||kJ/mol||IMRE||Kebarle and McMahon, 1977||gas phase; B|
Go To: Top, Gas phase ion energetics data, Notes
Crable and Kearns, 1962
Crable, G.F.; Kearns, G.L., Effect of substituent groups on the ionization potentials of benzenes, J. Phys. Chem., 1962, 66, 436. [all data]
Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W., Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives, J. Chem. Soc. B, 1968, 22. [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]
Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B., Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria, J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032 . [all data]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.