- InChI
- InChI=1S/C13H16F2O2/c1-8-5-6-9(14)10(11(8)15)12(16)17-7-13(2,3)4/h5-6H,7H2,1-4H3
- InChI Key
- MFRFHODKXZORNB-UHFFFAOYSA-N
- Formula
- C13H16F2O2
- SMILES
- Cc1ccc(F)c(C(=O)OCC(C)(C)C)c1F
- Molecular Weight1
- 242.26
- 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 | 0.6019 | Relay (1.0) Calculated Property | |
| ΔfG° | -478.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -760.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.476 | Crippen Calculated Property | |
| McVol | 181.250 | ml/mol | McGowan Calculated Property |
| Pc | 2056.76 | kPa | Joback Calculated Property |
| Inp | 1482.00 | NIST | |
| Tboil | 533.89 | K | Relay (1.0) Calculated Property |
| Tc | 730.31 | K | Relay (1.0) Calculated Property |
| Tfus | 331.92 | K | Relay (1.0) Calculated Property |
| Vc | 0.677 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [461.70; 536.69] | J/mol×K | [610.06; 808.72] | 
|
| Cp,gas | 461.70 | J/mol×K | 610.06 | Joback Calculated Property |
| Cp,gas | 476.14 | J/mol×K | 643.17 | Joback Calculated Property |
| Cp,gas | 489.77 | J/mol×K | 676.28 | Joback Calculated Property |
| Cp,gas | 502.62 | J/mol×K | 709.39 | Joback Calculated Property |
| Cp,gas | 514.70 | J/mol×K | 742.50 | Joback Calculated Property |
| Cp,gas | 526.05 | J/mol×K | 775.61 | Joback Calculated Property |
| Cp,gas | 536.69 | J/mol×K | 808.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Difluoro-3-methylbenzoic acid, neopentyl ester.
Sources
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