- InChI
- InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
- InChI Key
- NMTUHPSKJJYGML-UHFFFAOYSA-N
- Formula
- C8H5F3O
- SMILES
- O=Cc1cccc(C(F)(F)F)c1
- Molecular Weight1
- 174.12
- CAS
- 454-89-7
- Other Names
-
- 3-Trifluoromethylbenzaldehyde
- m-Trifluoromethylbenzaldehyde
- «alpha» «alpha» «alpha»-Trifluoro-m-tolualdehyde
- m-Tolualdehyde, «alpha»,«alpha»,«alpha»-trifluoro-
- «alpha»,«alpha»,«alpha»-trifluoro-3-tolualdehyde
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| EA | [0.81; 0.83] | eV |
|
| EA | 0.81 ± 0.09 | eV | NIST |
| EA | 0.83 ± 0.09 | eV | NIST |
| ΔfG° | -561.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -666.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.31 | kJ/mol | Joback Calculated Property |
| log10WS | -2.82 | Crippen Calculated Property | |
| logPoct/wat | 2.518 | Crippen Calculated Property | |
| McVol | 106.700 | ml/mol | McGowan Calculated Property |
| Pc | 3411.87 | kPa | Joback Calculated Property |
| Tboil | 457.34 | K | Joback Calculated Property |
| Tc | 654.26 | K | Joback Calculated Property |
| Tfus | 265.05 | K | Joback Calculated Property |
| Vc | 0.435 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.36; 274.75] | J/mol×K | [457.34; 654.26] |
|
| Cp,gas | 222.36 | J/mol×K | 457.34 | Joback Calculated Property |
| Cp,gas | 232.79 | J/mol×K | 490.16 | Joback Calculated Property |
| Cp,gas | 242.49 | J/mol×K | 522.98 | Joback Calculated Property |
| Cp,gas | 251.50 | J/mol×K | 555.80 | Joback Calculated Property |
| Cp,gas | 259.86 | J/mol×K | 588.62 | Joback Calculated Property |
| Cp,gas | 267.59 | J/mol×K | 621.44 | Joback Calculated Property |
| Cp,gas | 274.75 | J/mol×K | 654.26 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [357.50; 357.70] | K | [4.00; 4.00] |
|
| Tboilr | 357.70 | K | 4.00 | NIST |
| Tboilr | 357.50 ± 1.50 | K | 4.00 | NIST |
Similar Compounds
Find more compounds similar to Benzaldehyde, 3-(trifluoromethyl)-.
Sources
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