- InChI
- InChI=1S/C14H6ClF5O2/c15-7-3-1-2-6(4-7)14(21)22-5-8-9(16)11(18)13(20)12(19)10(8)17/h1-4H,5H2
- InChI Key
- OAAVKYAFTYDFGI-UHFFFAOYSA-N
- Formula
- C14H6ClF5O2
- SMILES
-
O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1
cccc(Cl)c1 - Molecular Weight1
- 336.64
- 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 | 0.6815 | Relay (1.0) Calculated Property | |
| ΔfG° | -985.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -967.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.393 | Crippen Calculated Property | |
| McVol | 189.130 | ml/mol | McGowan Calculated Property |
| Pc | 2054.89 | kPa | Joback Calculated Property |
| Inp | 1850.00 | NIST | |
| Tboil | 578.90 | K | Relay (1.0) Calculated Property |
| Tc | 803.03 | K | Relay (1.0) Calculated Property |
| Tfus | 320.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.697 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.70; 523.44] | J/mol×K | [713.03; 915.85] | 
|
| Cp,gas | 472.70 | J/mol×K | 713.03 | Joback Calculated Property |
| Cp,gas | 482.86 | J/mol×K | 746.83 | Joback Calculated Property |
| Cp,gas | 492.33 | J/mol×K | 780.64 | Joback Calculated Property |
| Cp,gas | 501.12 | J/mol×K | 814.44 | Joback Calculated Property |
| Cp,gas | 509.23 | J/mol×K | 848.24 | Joback Calculated Property |
| Cp,gas | 516.66 | J/mol×K | 882.04 | Joback Calculated Property |
| Cp,gas | 523.44 | J/mol×K | 915.85 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chlorobenzoic acid, pentafluorobenzyl ester.
Sources
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