- InChI
- InChI=1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
- InChI Key
- PAHXLHWOHJTWRU-UHFFFAOYSA-N
- Formula
- C9H5F3
- SMILES
- C#Cc1cccc(C(F)(F)F)c1
- Molecular Weight1
- 170.13
- CAS
- 705-28-2
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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 | 0.3129 | Relay (... Calculated Property | |
| PAff | 806.20 | kJ/mol | NIST |
| BasG | 773.80 | kJ/mol | NIST |
| ΔfG° | -230.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -376.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.04 | kJ/mol | Relay (... Calculated Property |
| IE | 9.33 | eV | Relay (... Calculated Property |
| log10WS | -2.96 | Relay (... Calculated Property | |
| logPoct/wat | 2.687 | Crippen Calculated Property | |
| McVol | 110.620 | ml/mol | McGowan Calculated Property |
| Pc | 3325.84 | kPa | Joback Calculated Property |
| Tboil | 422.47 | K | Relay (... Calculated Property |
| Tc | 625.14 | K | Relay (... Calculated Property |
| Tfus | 267.22 | K | Relay (... Calculated Property |
| Vc | 0.384 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [215.08; 271.92] | J/mol×K | [421.68; 624.59] | 
|
| Cp,gas | 215.08 | J/mol×K | 421.68 | Joback Calculated Property |
| Cp,gas | 226.50 | J/mol×K | 455.50 | Joback Calculated Property |
| Cp,gas | 237.08 | J/mol×K | 489.32 | Joback Calculated Property |
| Cp,gas | 246.87 | J/mol×K | 523.14 | Joback Calculated Property |
| Cp,gas | 255.90 | J/mol×K | 556.95 | Joback Calculated Property |
| Cp,gas | 264.24 | J/mol×K | 590.77 | Joback Calculated Property |
| Cp,gas | 271.92 | J/mol×K | 624.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-CF3-C6H4-CCH.
Sources
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