Nitric acid, propyl ester
- Formula: C3H7NO3
- Molecular weight: 105.0926
- IUPAC Standard InChIKey: JNTOKFNBDFMTIV-UHFFFAOYSA-N
- CAS Registry Number: 627-13-4
- 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: n-Propyl nitrate; Propyl nitrate; n-C3H7ONO2; Monopropyl nitrate; Nitrate de propyle normal; Propylester kyseliny dusicne; UN 1865
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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 | -215. ± 1. | kJ/mol | Ccb | Fairbrother, Skinner, et al., 1957 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1966. ± 1. | kJ/mol | Ccb | Fairbrother, Skinner, et al., 1957 |
Phase change 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 383.7 | K | N/A | Lecat, 1947 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tboil | 383.6 | K | N/A | Perkin, 1889 | Uncertainty assigned by TRC = 1.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 40.58 | kJ/mol | V | Gray and Pratt, 1957 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
41.7 | 288. | A | Stephenson and Malanowski, 1987 | Based on data from 273. to 343. K. See also Gray and Pratt, 1957, 2 and Dykyj, 1970.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
273. to 343. | 4.86209 | 1721.723 | -27.66 | Gray and Pratt, 1957, 3 | Coefficents calculated by NIST from author's data. |
Reaction 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
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
By formula: C3H8O + HNO3 = C3H7NO3 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -21.8 | kJ/mol | Eqk | Rubtsov, 1986 | liquid phase |
Gas phase ion energetics 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 as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.07 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H7+ | 11.8 | ? | EI | Fraser and Paul, 1968 | RDSH |
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 | Copyright (C) 1987 by the Coblentz Society Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | WYANDOTTE CHEMICALS CORP. |
Source reference | COBLENTZ NO. 5878 |
Date | 1956/06/18 |
State | LIQUID (NEAT) |
Instrument | BAIRD (GRATING) |
Instrument parameters | NaCl PRISM |
Path length | 0.003 CM |
Resolution | 2 |
Data processing | (ADJUSTED addmicron0.02um) |
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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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 | Japan AIST/NIMC Database- Spectrum MS-NW-8871 |
NIST MS number | 235557 |
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
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 700. | Schneider and Ballschniter, 1996 | 40. C @ 3. min, 3. K/min; Tend: 250. C |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Fairbrother, Skinner, et al., 1957
Fairbrother, D.M.; Skinner, H.A.; Evans, F.W.,
The heats of combustion of organic compounds of nitrogen,
Trans. Faraday Soc., 1957, 53, 779-783. [all data]
Lecat, 1947
Lecat, M.,
Orthobaric Azeotropes of Sulfides,
Bull. Cl. Sci., Acad. R. Belg., 1947, 33, 160-82. [all data]
Perkin, 1889
Perkin, W.H.,
The Magneto Rotatory Power of Nitrogne Compounds. also of Hydrochloric Hydrobromic and Hydroioidic Acids and of some of the Salts of Ammonia and the Compound Ammonias,
J. Chem. Soc., 1889, 55, 680. [all data]
Gray and Pratt, 1957
Gray, P.; Pratt, M.W.T.,
The latent heats of vaporization of the alkyl nitrates,
J. Chem. Soc., 1957, 2163-21. [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]
Gray and Pratt, 1957, 2
Gray, Peter; Pratt, M.W.T.,
414. The latent heats of vaporization of the alkyl nitrates,
J. Chem. Soc., 1957, 2163, https://doi.org/10.1039/jr9570002163
. [all data]
Dykyj, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [all data]
Gray and Pratt, 1957, 3
Gray, P.; Pratt, M.W.T.,
The Latent Heats of Vaporization of the Alkyl Nitrates,
J. Chem. Soc., 1957, 2163-2168, https://doi.org/10.1039/jr9570002163
. [all data]
Rubtsov, 1986
Rubtsov, Yu.I.,
Thermodynamic calculation of equilibrium in nitration of alcohols,
Bull. Acad. Sci. USSR, Div. Chem. Sci., 1986, 19-22. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Fraser and Paul, 1968
Fraser, R.T.M.; Paul, N.C.,
The mass spectrometry of nitrate esters and related compounds. Part I,
J. Chem. Soc. B, 1968, 659. [all data]
Schneider and Ballschniter, 1996
Schneider, M.; Ballschniter, K.,
Separation of Diastereomeric and Enentiomeric Alkyl Nitrates - Systematic Approach to Chiral Discrimination on Cyclodextrin LIPODEX-D,
Chem. Eur. J., 1996, 2, 5, 539-544, https://doi.org/10.1002/chem.19960020513
. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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