- InChI
- InChI=1S/C10H7F5O2/c1-3(2)17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2H3
- InChI Key
- CHCGOIDAVLLILM-UHFFFAOYSA-N
- Formula
- C10H7F5O2
- SMILES
-
CC(C)OC(=O)c1c(F)c(F)c(F)c(F)c
1F - Molecular Weight1
- 254.15
- CAS
- 41657-67-4
- Other Names
-
- Isopropyl 2,3,4,5,6-pentafluorobenzoate
- Methylethyl pentafluorobenzoate
- 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.
- 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 |
|---|---|---|---|
| ω | 0.5811 | Relay (1.0) Calculated Property | |
| ΔfG° | -1112.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1138.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.947 | Crippen Calculated Property | |
| McVol | 144.290 | ml/mol | McGowan Calculated Property |
| Pc | 2282.77 | kPa | Joback Calculated Property |
| Inp | [1063.00; 1100.00] |
|
|
| Inp | 1068.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | 1070.00 | NIST | |
| Inp | 1100.00 | NIST | |
| I | [1288.00; 1358.00] |
|
|
| I | 1330.00 | NIST | |
| I | 1326.00 | NIST | |
| I | 1288.00 | NIST | |
| I | 1358.00 | NIST | |
| I | 1330.00 | NIST | |
| I | 1358.00 | NIST | |
| Tboil | 453.47 | K | Relay (1.0) Calculated Property |
| Tc | 645.70 | K | Relay (1.0) Calculated Property |
| Tfus | 276.15 | K | Relay (1.0) Calculated Property |
| Vc | 0.556 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [340.29; 392.60] | J/mol×K | [551.98; 727.88] |
|
| Cp,gas | 340.29 | J/mol×K | 551.98 | Joback Calculated Property |
| Cp,gas | 349.97 | J/mol×K | 581.30 | Joback Calculated Property |
| Cp,gas | 359.27 | J/mol×K | 610.61 | Joback Calculated Property |
| Cp,gas | 368.18 | J/mol×K | 639.93 | Joback Calculated Property |
| Cp,gas | 376.71 | J/mol×K | 669.25 | Joback Calculated Property |
| Cp,gas | 384.85 | J/mol×K | 698.56 | Joback Calculated Property |
| Cp,gas | 392.60 | J/mol×K | 727.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorobenzoic acid, isopropyl ester.
Sources
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