- InChI
- InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
- InChI Key
- POGCXCWRMMXDAQ-UHFFFAOYSA-N
- Formula
- C9H9IO2
- SMILES
- CCOC(=O)c1cccc(I)c1
- Molecular Weight1
- 276.07
- CAS
- 58313-23-8
- Other Names
-
- Benzoic acid, 3-iodo-, ethyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4857 | Relay (1.0) Calculated Property | |
| ΔfG° | -48.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -238.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.468 | Crippen Calculated Property | |
| McVol | 147.170 | ml/mol | McGowan Calculated Property |
| Pc | 3295.37 | kPa | Joback Calculated Property |
| Tboil | 564.66 | K | Relay (1.0) Calculated Property |
| Tc | 773.27 | K | Relay (1.0) Calculated Property |
| Tfus | 298.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.510 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [300.70; 357.13] | J/mol×K | [606.41; 853.85] | 
|
| Cp,gas | 300.70 | J/mol×K | 606.41 | Joback Calculated Property |
| Cp,gas | 312.05 | J/mol×K | 647.65 | Joback Calculated Property |
| Cp,gas | 322.58 | J/mol×K | 688.89 | Joback Calculated Property |
| Cp,gas | 332.32 | J/mol×K | 730.13 | Joback Calculated Property |
| Cp,gas | 341.31 | J/mol×K | 771.37 | Joback Calculated Property |
| Cp,gas | 349.57 | J/mol×K | 812.61 | Joback Calculated Property |
| Cp,gas | 357.13 | J/mol×K | 853.85 | Joback Calculated Property |
| η | [0.0002317; 0.0018898] | Pa×s | [360.35; 606.41] |
|
| η | 0.0018898 | Pa×s | 360.35 | Joback Calculated Property |
| η | 0.0011140 | Pa×s | 401.36 | Joback Calculated Property |
| η | 0.0007243 | Pa×s | 442.37 | Joback Calculated Property |
| η | 0.0005066 | Pa×s | 483.38 | Joback Calculated Property |
| η | 0.0003748 | Pa×s | 524.39 | Joback Calculated Property |
| η | 0.0002896 | Pa×s | 565.40 | Joback Calculated Property |
| η | 0.0002317 | Pa×s | 606.41 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [423.20; 438.70] | K | [2.00; 3.20] |
|
| Tboilr | 423.20 | K | 2.00 | NIST |
| Tboilr | 438.70 | K | 3.20 | NIST |
Similar Compounds
Find more compounds similar to Ethyl 3-iodobenzoate.
Sources
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