Phenoxathiin
- Formula: C12H8OS
- Molecular weight: 200.256
- IUPAC Standard InChI: InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
- IUPAC Standard InChIKey: GJSGGHOYGKMUPT-UHFFFAOYSA-N
- CAS Registry Number: 262-20-4
- 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: Dibenzothioxin; Phenothioxin; Phenoxathiane; Phenoxathine; Phenoxthin; 1,4-Dibenzothioxine; Phenoxathrin; USAF DO-17; Dibenzooxathiane; NSC 464; RJC 03297
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Gas phase thermochemistry data
Go To: Top, Condensed phase 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 30.07 ± 0.24 | kcal/mol | Ccb | Steele, Chirico, et al., 1993 | H2SO4(1:115) |
Condensed phase thermochemistry data
Go To: Top, Gas phase 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | 7.47 ± 0.42 | kcal/mol | Ccb | Steele, Chirico, et al., 1993 | H2SO4(1:115); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -1553.22 ± 0.34 | kcal/mol | Ccb | Steele, Chirico, et al., 1993 | H2SO4(1:115); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 53.217 | cal/mol*K | N/A | Steele, Chirico, et al., 1993 | DH |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 51.092 | 298.15 | Steele, Chirico, et al., 1993 | T = 5 to 700 K.; DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.85 | CTS | Hillebrand, Maior, et al., 1969 | RDSH |
| 7.98 ± 0.03 | EI | Nounou, 1966 | RDSH |
| 7.6 | CTS | Kuboyama, 1964 | RDSH |
| 7.72 ± 0.05 | PE | Colonna, Distefano, et al., 1978 | Vertical value; LLK |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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., 1993
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
The thermodynamic properties of thianthrene and phenoxathiin,
J. Chem. Thermodyn., 1993, 25, 965-992. [all data]
Hillebrand, Maior, et al., 1969
Hillebrand, M.; Maior, O.; Sahini, V.E.; Volanschi, E.,
Spectral study of some phenoxathiin derivatives and their positive ions,
J. Chem. Soc. B, 1969, 755. [all data]
Nounou, 1966
Nounou, P.,
Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle,
J. Chim. Phys., 1966, 63, 994. [all data]
Kuboyama, 1964
Kuboyama, A.,
Molecular complexes and their spectra. XVII.The iodine and the chloranil complexes with thianthrene analogs,
J. Am. Chem. Soc., 1964, 86, 164. [all data]
Colonna, Distefano, et al., 1978
Colonna, F.P.; Distefano, G.; Galasso, V.; Irgolic, K.J.; King, C.E.; Pappalardo, G.C.,
The conformation, uv-absorption spectra and photoelectron spectra of phenoxachalcogenins,
J. Organometal. Chem., 1978, 146, 235. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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