- InChI
- InChI=1S/C16H15F5O2/c1-4-5-6-9(7-8(2)3)23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h8-9H,4,7H2,1-3H3
- InChI Key
- NXRDZCWQHUQIGX-UHFFFAOYSA-N
- Formula
- C16H15F5O2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1c(F)c(F)
c(F)c(F)c1F - Molecular Weight1
- 334.28
- 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° | -861.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1158.00 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.24 | kJ/mol | Joback Calculated Property |
| log10WS | -6.39 | Crippen Calculated Property | |
| logPoct/wat | 4.367 | Crippen Calculated Property | |
| McVol | 220.230 | ml/mol | McGowan Calculated Property |
| Pc | 1598.72 | kPa | Joback Calculated Property |
| Inp | [1568.00; 1568.00] |
|
|
| Inp | 1568.00 | NIST | |
| Inp | 1568.00 | NIST | |
| Tboil | 697.82 | K | Joback Calculated Property |
| Tc | 885.47 | K | Joback Calculated Property |
| Tfus | 510.31 | K | Joback Calculated Property |
| Vc | 0.887 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [593.74; 663.48] | J/mol×K | [697.82; 885.47] |
|
| Cp,gas | 593.74 | J/mol×K | 697.82 | Joback Calculated Property |
| Cp,gas | 607.11 | J/mol×K | 729.10 | Joback Calculated Property |
| Cp,gas | 619.78 | J/mol×K | 760.37 | Joback Calculated Property |
| Cp,gas | 631.75 | J/mol×K | 791.65 | Joback Calculated Property |
| Cp,gas | 643.02 | J/mol×K | 822.92 | Joback Calculated Property |
| Cp,gas | 653.59 | J/mol×K | 854.20 | Joback Calculated Property |
| Cp,gas | 663.48 | J/mol×K | 885.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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