- InChI
- InChI=1S/C18H15F2NO4S/c1-25-17(23)15(21-16(22)11-4-2-6-13(19)8-11)10-26-18(24)12-5-3-7-14(20)9-12/h2-9,15H,10H2,1H3,(H,21,22)
- InChI Key
- GEAAJDUAIDSLKC-UHFFFAOYSA-N
- Formula
- C18H15F2NO4S
- SMILES
-
COC(=O)C(CSC(=O)c1cccc(F)c1)NC
(=O)c1cccc(F)c1 - Molecular Weight1
- 379.38
- 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 | 0.7607 | Relay (1.0) Calculated Property | |
| ΔfG° | -455.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -832.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 124.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.810 | Crippen Calculated Property | |
| McVol | 257.410 | ml/mol | McGowan Calculated Property |
| Pc | 2077.43 | kPa | Joback Calculated Property |
| Inp | [2901.00; 2901.00] |
|
|
| Inp | 2901.00 | NIST | |
| Inp | 2901.00 | NIST | |
| Tboil | 670.95 | K | Relay (1.0) Calculated Property |
| Tc | 951.56 | K | Relay (1.0) Calculated Property |
| Tfus | 347.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.891 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [763.05; 796.90] | J/mol×K | [975.64; 1214.43] |
|
| Cp,gas | 763.05 | J/mol×K | 975.64 | Joback Calculated Property |
| Cp,gas | 771.78 | J/mol×K | 1015.44 | Joback Calculated Property |
| Cp,gas | 779.21 | J/mol×K | 1055.24 | Joback Calculated Property |
| Cp,gas | 785.40 | J/mol×K | 1095.03 | Joback Calculated Property |
| Cp,gas | 790.38 | J/mol×K | 1134.83 | Joback Calculated Property |
| Cp,gas | 794.20 | J/mol×K | 1174.63 | Joback Calculated Property |
| Cp,gas | 796.90 | J/mol×K | 1214.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to l-Cysteine, N,S-bis(3-fluorobenzoyl)-, methyl ester.
Sources
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