- InChI
- InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
- InChI Key
- SMMIKBXLEWTSJD-UHFFFAOYSA-N
- Formula
- C9H9FO2
- SMILES
- CCOC(=O)c1cccc(F)c1
- Molecular Weight1
- 168.16
- CAS
- 451-02-5
- Other Names
-
- Benzoic acid, m-fluoro-, ethyl ester
- Ethyl m-fluorobenzoate
- Ethyl 3-fluorobenzoate
- 3-Fluorobenzoic acid, ethyl 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).
- 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 |
|---|---|---|---|
| ΔfG° | -301.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -444.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.91 | kJ/mol | Joback Calculated Property |
| log10WS | -2.46 | Crippen Calculated Property | |
| logPoct/wat | 2.002 | Crippen Calculated Property | |
| McVol | 123.120 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Tboil | 512.54 | K | Joback Calculated Property |
| Tc | 718.86 | K | Joback Calculated Property |
| Tfus | 302.88 | K | Joback Calculated Property |
| Vc | 0.473 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [264.57; 325.43] | J/mol×K | [512.54; 718.86] | 
|
| Cp,gas | 264.57 | J/mol×K | 512.54 | Joback Calculated Property |
| Cp,gas | 276.18 | J/mol×K | 546.93 | Joback Calculated Property |
| Cp,gas | 287.19 | J/mol×K | 581.31 | Joback Calculated Property |
| Cp,gas | 297.62 | J/mol×K | 615.70 | Joback Calculated Property |
| Cp,gas | 307.46 | J/mol×K | 650.08 | Joback Calculated Property |
| Cp,gas | 316.72 | J/mol×K | 684.47 | Joback Calculated Property |
| Cp,gas | 325.43 | J/mol×K | 718.86 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 367.70 | K | 2.10 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-fluoro-, ethyl ester.
Sources
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