- InChI
- InChI=1S/C21H34O2S/c1-3-5-7-8-9-11-15-19(14-6-4-2)23-21(22)18-24-20-16-12-10-13-17-20/h10,12-13,16-17,19H,3-9,11,14-15,18H2,1-2H3
- InChI Key
- IVJYMRIBCBWQBO-UHFFFAOYSA-N
- Formula
- C21H34O2S
- SMILES
-
CCCCCCCCC(CCCC)OC(=O)CSc1ccccc
1 - Molecular Weight1
- 350.56
- 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 | 0.8670 | Relay (1.0) Calculated Property | |
| ΔfG° | 35.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -534.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.631 | Crippen Calculated Property | |
| McVol | 306.780 | ml/mol | McGowan Calculated Property |
| Pc | 1246.85 | kPa | Joback Calculated Property |
| Tboil | 650.83 | K | Relay (1.0) Calculated Property |
| Tc | 850.30 | K | Relay (1.0) Calculated Property |
| Tfus | 283.12 | K | Relay (1.0) Calculated Property |
| Vc | 1.113 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [951.48; 1039.08] | J/mol×K | [851.19; 1057.19] | 
|
| Cp,gas | 951.48 | J/mol×K | 851.19 | Joback Calculated Property |
| Cp,gas | 969.04 | J/mol×K | 885.52 | Joback Calculated Property |
| Cp,gas | 985.35 | J/mol×K | 919.86 | Joback Calculated Property |
| Cp,gas | 1000.48 | J/mol×K | 954.19 | Joback Calculated Property |
| Cp,gas | 1014.44 | J/mol×K | 988.52 | Joback Calculated Property |
| Cp,gas | 1027.30 | J/mol×K | 1022.86 | Joback Calculated Property |
| Cp,gas | 1039.08 | J/mol×K | 1057.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, 5-tridecyl ester.
Sources
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