- InChI
- InChI=1S/C18H14ClF5O3/c1-9-7-10(19)4-5-12(9)26-6-2-3-13(25)27-8-11-14(20)16(22)18(24)17(23)15(11)21/h4-5,7H,2-3,6,8H2,1H3
- InChI Key
- VLHQFFHQFQRFIP-UHFFFAOYSA-N
- Formula
- C18H14ClF5O3
- SMILES
-
Cc1cc(Cl)ccc1OCCCC(=O)OCc1c(F)
c(F)c(F)c(F)c1F - Molecular Weight1
- 408.75
- Other Names
-
- MCPB, PFB ester
- 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.
- I : 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° | -1066.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1395.39 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 51.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.71 | kJ/mol | Joback Calculated Property |
| log10WS | -7.06 | Crippen Calculated Property | |
| logPoct/wat | 5.246 | Crippen Calculated Property | |
| McVol | 251.360 | ml/mol | McGowan Calculated Property |
| Pc | 1454.57 | kPa | Joback Calculated Property |
| Inp | 2257.00 | NIST | |
| I | 3147.00 | NIST | |
| Tboil | 831.95 | K | Joback Calculated Property |
| Tc | 1031.66 | K | Joback Calculated Property |
| Tfus | 560.36 | K | Joback Calculated Property |
| Vc | 1.008 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [709.78; 765.97] | J/mol×K | [831.95; 1031.66] | 
|
| Cp,gas | 709.78 | J/mol×K | 831.95 | Joback Calculated Property |
| Cp,gas | 721.45 | J/mol×K | 865.23 | Joback Calculated Property |
| Cp,gas | 732.19 | J/mol×K | 898.52 | Joback Calculated Property |
| Cp,gas | 742.02 | J/mol×K | 931.80 | Joback Calculated Property |
| Cp,gas | 750.92 | J/mol×K | 965.09 | Joback Calculated Property |
| Cp,gas | 758.91 | J/mol×K | 998.37 | Joback Calculated Property |
| Cp,gas | 765.97 | J/mol×K | 1031.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to MCPB, PFB.
Sources
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