- InChI
- InChI=1S/C21H25F3O3/c1-20-10-9-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(20)7-8-18(20)27-19(25)21(22,23)24/h4,6,11,15-18H,3,5,7-10H2,1-2H3/t15-,16?,17+,18+,20+/m0/s1
- InChI Key
- RBZLYLXZTKIMFG-AUFNPSFISA-N
- Formula
- C21H25F3O3
- SMILES
-
COc1ccc2c(c1)CCC1C2CCC2(C)C(OC
(=O)C(F)(F)F)CCC12 - Molecular Weight1
- 382.42
- 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 | 0.6188 | Relay (... Calculated Property | |
| ΔfG° | -564.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1110.96 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 35.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 109.25 | kJ/mol | Relay (... Calculated Property |
| IE | 8.47 | eV | Relay (... Calculated Property |
| log10WS | -5.80 | Relay (... Calculated Property | |
| logPoct/wat | 5.025 | Crippen Calculated Property | |
| McVol | 269.030 | ml/mol | McGowan Calculated Property |
| Pc | 1478.15 | kPa | Joback Calculated Property |
| Inp | [2390.00; 2422.00] |
|
|
| Inp | 2390.00 | NIST | |
| Inp | 2422.00 | NIST | |
| Tboil | 660.91 | K | Relay (... Calculated Property |
| Tc | 890.50 | K | Relay (... Calculated Property |
| Tfus | 368.44 | K | Relay (... Calculated Property |
| Vc | 0.967 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [901.66; 1015.06] | J/mol×K | [829.47; 1049.30] |
|
| Cp,gas | 901.66 | J/mol×K | 829.47 | Joback Calculated Property |
| Cp,gas | 921.65 | J/mol×K | 866.11 | Joback Calculated Property |
| Cp,gas | 940.94 | J/mol×K | 902.75 | Joback Calculated Property |
| Cp,gas | 959.74 | J/mol×K | 939.39 | Joback Calculated Property |
| Cp,gas | 978.22 | J/mol×K | 976.02 | Joback Calculated Property |
| Cp,gas | 996.60 | J/mol×K | 1012.66 | Joback Calculated Property |
| Cp,gas | 1015.06 | J/mol×K | 1049.30 | Joback Calculated Property |
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Sources
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