Benzenemethanol, 4-nitro-
- Formula: C7H7NO3
- Molecular weight: 153.1354
- IUPAC Standard InChIKey: JKTYGPATCNUWKN-UHFFFAOYSA-N
- CAS Registry Number: 619-73-8
- 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: Benzyl alcohol, p-nitro-; p-Nitrobenzyl alcohol; 4-Nitrobenzyl alcohol; p-(Hydroxymethyl)nitrobenzene; 4-NO2-C6H4CH2OH
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Phase change data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
458.2 | 0.016 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.012 | 336.4 | AC | MENG, TAN, et al., 2009 | Based on data from 78. to 396. K.; AC |
Reaction thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics 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: 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° | 356.9 ± 2.1 | kcal/mol | G+TS | Mustanir, Than, et al., 2005 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 350.3 ± 2.0 | kcal/mol | IMRE | Mustanir, Than, et al., 2005 | gas phase |
Gas phase ion energetics data
Go To: Top, Phase change data, Reaction 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 193.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 185.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
De-protonation reactions
C7H6NO3- + =
By formula: C7H6NO3- + H+ = C7H7NO3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 356.9 ± 2.1 | kcal/mol | G+TS | Mustanir, Than, et al., 2005 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 350.3 ± 2.0 | kcal/mol | IMRE | Mustanir, Than, et al., 2005 | gas phase; B |
IR Spectrum
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
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 | NIST Mass Spectrometry Data Center |
State | gas |
Instrument | HP-GC/MS/IRD |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
MENG, TAN, et al., 2009
MENG, Qingfen; TAN, Zhicheng; WANG, Xiaohuan; DONG, Yaping; LI, Wu; SHI, Quan,
Low-tmperature Heat Capacities and Standard Molar Enthalpy of Formation of 4-Nitrobenzyl Alcohol,
Chin. J. Chem., 2009, 27, 7, 1225-1231, https://doi.org/10.1002/cjoc.200990205
. [all data]
Mustanir, Than, et al., 2005
Mustanir; Than, S.; Mishima, M.,
Substituent effects on the gas phase acidity of phenylacetylenes and benzyl alcohols,
Bull. Chem. Soc. Japan, 2005, 78, 1, 147-153, https://doi.org/10.1246/bcsj.78.147
. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
Tboil Boiling point ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° 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.