- InChI
- InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
- InChI Key
- GBIHOLCMZGAKNG-UHFFFAOYSA-N
- Formula
- C26H23F2NO4
- SMILES
-
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2c
cccc2)c1)c1ccc(OC(F)F)cc1 - Molecular Weight1
- 451.46
- CAS
- 70124-77-5
- Other Names
-
- AC 222705
- Benzeneacetic acid, 4-(difluoromethoxy)-«alpha»-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
- Benzeneacetic acid, 4-(difluoromethoxy)-«alpha»-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
- CyBolt
- Flucythrinate, isomer 1
- Flucythrinate, isomer 2
- Fluorocythrin
- Pay-Off
- [cyano-[3-(phenoxy)phenyl]methyl] 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
- cyano(3-phenoxyphenyl)methyl 2-[4-difluoromethoxy)phenyl]-3-methylbutyrate
- 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° | -224.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -651.02 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.89 | kJ/mol | Joback Calculated Property |
| log10WS | [-6.88; -6.88] |
|
|
| log10WS | -6.88 | Aq. Sol... | |
| log10WS | -6.88 | Estimat... | |
| logPoct/wat | 6.628 | Crippen Calculated Property | |
| McVol | 330.020 | ml/mol | McGowan Calculated Property |
| Pc | 1255.70 | kPa | Joback Calculated Property |
| Inp | [2844.00; 2874.00] |
|
|
| Inp | 2844.00 | NIST | |
| Inp | 2847.00 | NIST | |
| Inp | 2871.00 | NIST | |
| Inp | 2874.00 | NIST | |
| Inp | 2844.00 | NIST | |
| Tboil | 1104.27 | K | Joback Calculated Property |
| Tc | 1356.15 | K | Joback Calculated Property |
| Tfus | 609.87 | K | Joback Calculated Property |
| Vc | 1.266 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1063.85; 1087.37] | J/mol×K | [1104.27; 1356.15] |
|
| Cp,gas | 1063.85 | J/mol×K | 1104.27 | Joback Calculated Property |
| Cp,gas | 1071.79 | J/mol×K | 1146.25 | Joback Calculated Property |
| Cp,gas | 1078.03 | J/mol×K | 1188.23 | Joback Calculated Property |
| Cp,gas | 1082.64 | J/mol×K | 1230.21 | Joback Calculated Property |
| Cp,gas | 1085.69 | J/mol×K | 1272.19 | Joback Calculated Property |
| Cp,gas | 1087.24 | J/mol×K | 1314.17 | Joback Calculated Property |
| Cp,gas | 1087.37 | J/mol×K | 1356.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Flucythrinate.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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