- InChI
- InChI=1S/C14H7F2NO2/c15-11-5-12(16)7-13(6-11)19-14(18)10-3-1-9(8-17)2-4-10/h1-7H
- InChI Key
- JJUACBTUQUZCGC-UHFFFAOYSA-N
- Formula
- C14H7F2NO2
- SMILES
-
N#Cc1ccc(C(=O)Oc2cc(F)cc(F)c2)
cc1 - Molecular Weight1
- 259.21
- 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 | 0.6838 | Relay (... Calculated Property | |
| ΔfG° | -227.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -396.40 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 29.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.15 | kJ/mol | Relay (... Calculated Property |
| IE | 9.55 | eV | Relay (... Calculated Property |
| log10WS | -5.15 | Relay (... Calculated Property | |
| logPoct/wat | 3.056 | Crippen Calculated Property | |
| McVol | 172.960 | ml/mol | McGowan Calculated Property |
| Pc | 2465.36 | kPa | Joback Calculated Property |
| Inp | [1841.20; 1841.20] |
|
|
| Inp | 1841.20 | NIST | |
| Inp | 1841.20 | NIST | |
| Tboil | 606.81 | K | Relay (... Calculated Property |
| Tc | 873.24 | K | Relay (... Calculated Property |
| Tfus | 395.16 | K | Relay (... Calculated Property |
| Vc | 0.639 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.59; 493.51] | J/mol×K | [764.93; 999.55] |
|
| Cp,gas | 445.59 | J/mol×K | 764.93 | Joback Calculated Property |
| Cp,gas | 455.75 | J/mol×K | 804.03 | Joback Calculated Property |
| Cp,gas | 465.01 | J/mol×K | 843.14 | Joback Calculated Property |
| Cp,gas | 473.38 | J/mol×K | 882.24 | Joback Calculated Property |
| Cp,gas | 480.91 | J/mol×K | 921.34 | Joback Calculated Property |
| Cp,gas | 487.61 | J/mol×K | 960.44 | Joback Calculated Property |
| Cp,gas | 493.51 | J/mol×K | 999.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, 3,5-difluorophenyl ester.
Sources
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