- InChI
- InChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
- InChI Key
- CVQSWZMJOGOPAV-UHFFFAOYSA-N
- Formula
- C9H8OS
- SMILES
- O=C1CCSc2ccccc21
- Molecular Weight1
- 164.22
- CAS
- 3528-17-4
- Other Names
-
- Thiochroman-4-one
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | 101.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -9.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 10.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.02 | kJ/mol | Joback Calculated Property |
| IE | 8.53 | eV | NIST |
| log10WS | -2.77 | Crippen Calculated Property | |
| logPoct/wat | 2.365 | Crippen Calculated Property | |
| McVol | 120.970 | ml/mol | McGowan Calculated Property |
| Pc | 4167.71 | kPa | Joback Calculated Property |
| Tboil | 568.31 | K | Joback Calculated Property |
| Tc | 836.59 | K | Joback Calculated Property |
| Tfus | 400.46 | K | Joback Calculated Property |
| Vc | 0.434 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [265.74; 335.35] | J/mol×K | [568.31; 836.59] | 
|
| Cp,gas | 265.74 | J/mol×K | 568.31 | Joback Calculated Property |
| Cp,gas | 279.87 | J/mol×K | 613.02 | Joback Calculated Property |
| Cp,gas | 292.92 | J/mol×K | 657.74 | Joback Calculated Property |
| Cp,gas | 304.95 | J/mol×K | 702.45 | Joback Calculated Property |
| Cp,gas | 315.99 | J/mol×K | 747.17 | Joback Calculated Property |
| Cp,gas | 326.11 | J/mol×K | 791.88 | Joback Calculated Property |
| Cp,gas | 335.35 | J/mol×K | 836.59 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 427.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to 4H-1-Benzothiopyran-4-one, 2,3-dihydro-.
Sources
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