- InChI
- InChI=1S/C14H10BrFO2/c1-9-2-4-10(5-3-9)14(17)18-13-7-6-11(16)8-12(13)15/h2-8H,1H3
- InChI Key
- YSMOUTIJYJDMQH-UHFFFAOYSA-N
- Formula
- C14H10BrFO2
- SMILES
- Cc1ccc(C(=O)Oc2ccc(F)cc2Br)cc1
- Molecular Weight1
- 309.13
- Other Names
-
- p-Toluylic acid, 2-bromo-4-fluorophenyl ester
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -151.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -308.22 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.07 | kJ/mol | Joback Calculated Property |
| log10WS | -5.53 | Crippen Calculated Property | |
| logPoct/wat | 4.116 | Crippen Calculated Property | |
| McVol | 187.310 | ml/mol | McGowan Calculated Property |
| Pc | 2844.44 | kPa | Joback Calculated Property |
| Inp | [1907.40; 1907.40] |
|
|
| Inp | 1907.40 | NIST | |
| Inp | 1907.40 | NIST | |
| Tboil | 729.74 | K | Joback Calculated Property |
| Tc | 974.22 | K | Joback Calculated Property |
| Tfus | 470.49 | K | Joback Calculated Property |
| Vc | 0.708 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [455.34; 514.69] | J/mol×K | [729.74; 974.22] |
|
| Cp,gas | 455.34 | J/mol×K | 729.74 | Joback Calculated Property |
| Cp,gas | 467.65 | J/mol×K | 770.49 | Joback Calculated Property |
| Cp,gas | 478.93 | J/mol×K | 811.23 | Joback Calculated Property |
| Cp,gas | 489.23 | J/mol×K | 851.98 | Joback Calculated Property |
| Cp,gas | 498.60 | J/mol×K | 892.73 | Joback Calculated Property |
| Cp,gas | 507.07 | J/mol×K | 933.47 | Joback Calculated Property |
| Cp,gas | 514.69 | J/mol×K | 974.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Toluic acid, 2-bromo-4-fluorophenyl ester.
Sources
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