Benzene, isocyanato-
- Formula: C7H5NO
- Molecular weight: 119.1207
- IUPAC Standard InChIKey: DGTNSSLYPYDJGL-UHFFFAOYSA-N
- CAS Registry Number: 103-71-9
- 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: Isocyanic acid, phenyl ester; Carbanil; Isocyanatobenzene; Mondur P; Phenyl carbonimide; Phenyl isocyanate; Phenylcarbimide; Fenylisokyanat; Karbanil; UN 2487; Phenyl ester of isocyanic acid; Additive TI; NSC 74454
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Phase change data
Go To: Top, 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 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 |
---|---|---|---|---|---|
Tc | 675. | K | N/A | Steele, Chirico, et al., 1996 | Uncertainty assigned by TRC = 3. K; fitting parameter in Wagner equation for vapor pressure; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 45.40 | bar | N/A | Steele, Chirico, et al., 1996 | Uncertainty assigned by TRC = 3.00 bar; from extrapolation of obs. vapor pressure to Tc; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.928 | mol/l | N/A | Steele, Chirico, et al., 1996 | Uncertainty assigned by TRC = 0.17 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 46.5 ± 0.3 | kJ/mol | V | Steele, Chirico, et al., 1996, 2 | ALS |
ΔvapH° | 46.5 ± 0.3 | kJ/mol | EB | Steele, Chirico, et al., 1996, 2 | Based on data from 329. to 445. K.; AC |
ΔvapH° | 45.0 | kJ/mol | A | Stephenson and Malanowski, 1987 | Based on data from 283. to 439. K. See also Stull, 1947.; 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 |
---|---|---|---|---|---|
283.8 to 438.8 | 4.52289 | 1800.757 | -40.303 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Phase change data, 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:
L - Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C7H5NO+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 8.77 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.8 | PE | Kobayashi and Nagakura, 1975 | LLK |
9.2 | EI | Compernolle and DeSchryver, 1975 | LLK |
8.77 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.00 | PE | Kobayashi and Nagakura, 1975 | Vertical value; LLK |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Tasker, I.R.,
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Dioctylamine, trioctylamine, Phenyl Isocyanate, and 1,4,5,6-Tetrahydropyrimidine,
J. Chem. Eng. Data, 1996, 41, 1269-84. [all data]
Steele, Chirico, et al., 1996, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Tasker, I.R.,
Thermodynamic properties and ideal-gas enthalpies of formation for cyclohexene, phthalan (2,5-dihydrobenzo-3,4-furan), isoxazole, octylamine, dioctylamine, trioctylamine, phenyl isocyanate, and 1,4,5,6-tetrahydropyrimidine,
J. Chem. Eng. Data, 1996, 41, 1269-1284. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Kobayashi and Nagakura, 1975
Kobayashi, T.; Nagakura, S.,
Photoelectron spectra of phenyl isocyanates and phenyl isothio- cyanate,
J. Electron Spectrosc. Relat. Phenom., 1975, 7, 488. [all data]
Compernolle and DeSchryver, 1975
Compernolle, F.; DeSchryver, F.,
Nonconcerted cycloreversion by electron impact of substituted 2,4-azetidinediones. Relations between the mass spectral and photochemical reactions,
J. Am. Chem. Soc., 1975, 97, 3909. [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]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
IE (evaluated) Recommended ionization energy Pc Critical pressure Tc Critical temperature ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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