- InChI
- InChI=1S/C21H30O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-10,18-19H2,1H3
- InChI Key
- SULJTZRRVIWJGU-UHFFFAOYSA-N
- Formula
- C21H30O2S
- SMILES
- CCCCCCCCCCC#CCOC(=O)CSc1ccccc1
- Molecular Weight1
- 346.53
- 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).
- 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 |
|---|---|---|---|
| ω | 0.8047 | Relay (1.0) Calculated Property | |
| ΔfG° | 240.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -266.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.856 | Crippen Calculated Property | |
| McVol | 298.180 | ml/mol | McGowan Calculated Property |
| Pc | 1392.29 | kPa | Joback Calculated Property |
| Inp | 2845.00 | NIST | |
| Tboil | 653.13 | K | Relay (1.0) Calculated Property |
| Tc | 862.35 | K | Relay (1.0) Calculated Property |
| Tfus | 308.56 | K | Relay (1.0) Calculated Property |
| Vc | 1.062 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [899.19; 982.04] | J/mol×K | [860.63; 1077.52] | 
|
| Cp,gas | 899.19 | J/mol×K | 860.63 | Joback Calculated Property |
| Cp,gas | 915.99 | J/mol×K | 896.78 | Joback Calculated Property |
| Cp,gas | 931.53 | J/mol×K | 932.93 | Joback Calculated Property |
| Cp,gas | 945.87 | J/mol×K | 969.07 | Joback Calculated Property |
| Cp,gas | 959.03 | J/mol×K | 1005.22 | Joback Calculated Property |
| Cp,gas | 971.08 | J/mol×K | 1041.37 | Joback Calculated Property |
| Cp,gas | 982.04 | J/mol×K | 1077.52 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, tridec-2-ynyl ester.
Sources
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