- InChI
- InChI=1S/C13H10OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14-11/h2-8H,1H3
- InChI Key
- BHEPNKKGEJFULV-UHFFFAOYSA-N
- Formula
- C13H10OS
- SMILES
- Cc1ccc2c(c1)Sc1ccccc1O2
- Molecular Weight1
- 214.28
- CAS
- 6103-33-9
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4486 | Relay (1.0) Calculated Property | |
| ΔfG° | 288.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 85.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.78 | eV | NIST |
| log10WS | -6.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.252 | Crippen Calculated Property | |
| McVol | 157.870 | ml/mol | McGowan Calculated Property |
| Pc | 3356.75 | kPa | Joback Calculated Property |
| Tboil | 611.25 | K | Relay (1.0) Calculated Property |
| Tc | 867.22 | K | Relay (1.0) Calculated Property |
| Tfus | 375.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.582 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [376.86; 443.82] | J/mol×K | [647.06; 912.18] | 
|
| Cp,gas | 376.86 | J/mol×K | 647.06 | Joback Calculated Property |
| Cp,gas | 390.43 | J/mol×K | 691.25 | Joback Calculated Property |
| Cp,gas | 402.85 | J/mol×K | 735.43 | Joback Calculated Property |
| Cp,gas | 414.26 | J/mol×K | 779.62 | Joback Calculated Property |
| Cp,gas | 424.79 | J/mol×K | 823.81 | Joback Calculated Property |
| Cp,gas | 434.60 | J/mol×K | 868.00 | Joback Calculated Property |
| Cp,gas | 443.82 | J/mol×K | 912.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methylphenoxathiin.
Sources
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