- InChI
- InChI=1S/C16H11F5O3S/c1-25-9-5-3-2-4-8(9)16(22)24-7-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-5H,6-7H2,1H3
- InChI Key
- QBDCEFDPTWSTPV-UHFFFAOYSA-N
- Formula
- C16H11F5O3S
- SMILES
-
CSc1ccccc1C(=O)OCCOc1c(F)c(F)c
(F)c(F)c1F - Molecular Weight1
- 378.31
- 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 | 0.7847 | Relay (1.0) Calculated Property | |
| ΔfG° | -1028.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1100.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.340 | Crippen Calculated Property | |
| McVol | 227.290 | ml/mol | McGowan Calculated Property |
| Pc | 1793.94 | kPa | Joback Calculated Property |
| Inp | [2217.00; 2217.00] |
|
|
| Inp | 2217.00 | NIST | |
| Inp | 2217.00 | NIST | |
| Tboil | 622.95 | K | Relay (1.0) Calculated Property |
| Tc | 833.29 | K | Relay (1.0) Calculated Property |
| Tfus | 332.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.820 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [629.20; 681.02] | J/mol×K | [812.56; 1020.86] |
|
| Cp,gas | 629.20 | J/mol×K | 812.56 | Joback Calculated Property |
| Cp,gas | 640.30 | J/mol×K | 847.28 | Joback Calculated Property |
| Cp,gas | 650.42 | J/mol×K | 881.99 | Joback Calculated Property |
| Cp,gas | 659.57 | J/mol×K | 916.71 | Joback Calculated Property |
| Cp,gas | 667.72 | J/mol×K | 951.43 | Joback Calculated Property |
| Cp,gas | 674.88 | J/mol×K | 986.14 | Joback Calculated Property |
| Cp,gas | 681.02 | J/mol×K | 1020.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester.
Sources
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