- InChI
- InChI=1S/C11H14OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- InChI Key
- KXXZPIFZTPWOJJ-UHFFFAOYSA-N
- Formula
- C11H14OS
- SMILES
- CCCCSC(=O)c1ccccc1
- Molecular Weight1
- 194.29
- CAS
- 7269-35-4
- Other Names
-
- n-Butylthio benzoate
- Butyl thiobenzoate
- Benzenecarbothioic acid, S-butyl ester
- Benzoic acid, thio-, S-butyl ester
- Thiobenzoic acid S-butyl ester
- S-Butyl thiobenzoate
- Butyl thiolbenzoate
- S-Butyl benzenecarbothioate
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ΔfG° | 58.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -104.55 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.92 | kJ/mol | Joback Calculated Property |
| log10WS | -3.77 | Crippen Calculated Property | |
| logPoct/wat | 3.360 | Crippen Calculated Property | |
| McVol | 160.010 | ml/mol | McGowan Calculated Property |
| Pc | 2881.21 | kPa | Joback Calculated Property |
| Inp | 1640.00 | NIST | |
| Tboil | 600.41 | K | Joback Calculated Property |
| Tc | 830.60 | K | Joback Calculated Property |
| Tfus | 324.48 | K | Joback Calculated Property |
| Vc | 0.604 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [374.46; 448.55] | J/mol×K | [600.41; 830.60] | 
|
| Cp,gas | 374.46 | J/mol×K | 600.41 | Joback Calculated Property |
| Cp,gas | 389.18 | J/mol×K | 638.77 | Joback Calculated Property |
| Cp,gas | 402.90 | J/mol×K | 677.14 | Joback Calculated Property |
| Cp,gas | 415.66 | J/mol×K | 715.50 | Joback Calculated Property |
| Cp,gas | 427.50 | J/mol×K | 753.87 | Joback Calculated Property |
| Cp,gas | 438.45 | J/mol×K | 792.23 | Joback Calculated Property |
| Cp,gas | 448.55 | J/mol×K | 830.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Thiobenzoic acid, S-n-butyl ester.
Sources
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