- InChI
- InChI=1S/C8H7IO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
- InChI Key
- DYUWQWMXZHDZOR-UHFFFAOYSA-N
- Formula
- C8H7IO2
- SMILES
- COC(=O)c1ccc(I)cc1
- Molecular Weight1
- 262.04
- CAS
- 619-44-3
- Other Names
-
- Benzoic acid, p-iodo-, methyl ester
- Methyl 4-iodobenzoate
- Methyl p-iodobenzoate
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| ΔcH°solid | -3861.80 ± 4.20 | kJ/mol | NIST |
| ΔfG° | -56.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -151.32 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.87 | kJ/mol | Joback Calculated Property |
| IE | [8.73; 9.10] | eV |
|
| IE | 8.73 | eV | NIST |
| IE | 9.10 | eV | NIST |
| log10WS | -2.86 | Crippen Calculated Property | |
| logPoct/wat | 2.078 | Crippen Calculated Property | |
| McVol | 133.080 | ml/mol | McGowan Calculated Property |
| Pc | 3690.97 | kPa | Joback Calculated Property |
| Inp | [1445.00; 1445.00] |
|
|
| Inp | 1445.00 | NIST | |
| Inp | 1445.00 | NIST | |
| Tboil | 583.53 | K | Joback Calculated Property |
| Tc | 836.60 | K | Joback Calculated Property |
| Tfus | 386.67 | K | The inf... |
| Vc | 0.487 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [255.67; 306.58] | J/mol×K | [583.53; 836.60] |
|
| Cp,gas | 255.67 | J/mol×K | 583.53 | Joback Calculated Property |
| Cp,gas | 265.96 | J/mol×K | 625.71 | Joback Calculated Property |
| Cp,gas | 275.50 | J/mol×K | 667.89 | Joback Calculated Property |
| Cp,gas | 284.30 | J/mol×K | 710.06 | Joback Calculated Property |
| Cp,gas | 292.40 | J/mol×K | 752.24 | Joback Calculated Property |
| Cp,gas | 299.81 | J/mol×K | 794.42 | Joback Calculated Property |
| Cp,gas | 306.58 | J/mol×K | 836.60 | Joback Calculated Property |
| η | [0.0002576; 0.0019750] | Pa×s | [349.08; 583.53] |
|
| η | 0.0019750 | Pa×s | 349.08 | Joback Calculated Property |
| η | 0.0011856 | Pa×s | 388.16 | Joback Calculated Property |
| η | 0.0007813 | Pa×s | 427.23 | Joback Calculated Property |
| η | 0.0005522 | Pa×s | 466.31 | Joback Calculated Property |
| η | 0.0004118 | Pa×s | 505.38 | Joback Calculated Property |
| η | 0.0003203 | Pa×s | 544.45 | Joback Calculated Property |
| η | 0.0002576 | Pa×s | 583.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-iodo-, methyl ester.
Sources
- Crippen Method
- Crippen Method
- The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
- Joback Method
- McGowan Method
- NIST Webbook
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