- InChI
- InChI=1S/C31H43FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-35-30(33)28-21-15-16-22-29(28)31(34)36-25-26-19-18-20-27(32)24-26/h15-16,18-22,24H,2-14,17,23,25H2,1H3
- InChI Key
- HXESKQBYQIZXOV-UHFFFAOYSA-N
- Formula
- C31H43FO4
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)c1ccccc1
C(=O)OCc1cccc(F)c1 - Molecular Weight1
- 498.67
- 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 | 1.3311 | Relay (1.0) Calculated Property | |
| ΔfG° | -246.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1011.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 72.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 142.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.821 | Crippen Calculated Property | |
| McVol | 416.780 | ml/mol | McGowan Calculated Property |
| Pc | 809.37 | kPa | Joback Calculated Property |
| Inp | [3565.00; 3565.00] |
|
|
| Inp | 3565.00 | NIST | |
| Inp | 3565.00 | NIST | |
| Tboil | 726.51 | K | Relay (1.0) Calculated Property |
| Tc | 960.16 | K | Relay (1.0) Calculated Property |
| Tfus | 288.17 | K | Relay (1.0) Calculated Property |
| Vc | 1.562 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1452.21; 1515.47] | J/mol×K | [1123.85; 1386.10] |
|
| Cp,gas | 1452.21 | J/mol×K | 1123.85 | Joback Calculated Property |
| Cp,gas | 1467.31 | J/mol×K | 1167.56 | Joback Calculated Property |
| Cp,gas | 1480.43 | J/mol×K | 1211.27 | Joback Calculated Property |
| Cp,gas | 1491.69 | J/mol×K | 1254.98 | Joback Calculated Property |
| Cp,gas | 1501.20 | J/mol×K | 1298.68 | Joback Calculated Property |
| Cp,gas | 1509.09 | J/mol×K | 1342.39 | Joback Calculated Property |
| Cp,gas | 1515.47 | J/mol×K | 1386.10 | Joback Calculated Property |
Similar Compounds
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Sources
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