- InChI
- InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
- InChI Key
- QBEXFUOWUYCXNI-UHFFFAOYSA-N
- Formula
- C15H17I2NO2
- SMILES
- CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I
- Molecular Weight1
- 497.11
- CAS
- 3861-47-0
- Other Names
-
- (4-Cyano-2,6-diiodophenyl) octanoate
- 3,5-Diiodo-4-hydroxybenzonitrile octanoate
- 3,5-Diiodo-4-octanoyloxybenzonitrile
- 3,5-Dijod-4-hydroxy-benzonitril caprysaeureester
- 4-Cyano-2,6-dijodphenol caprysaeureester
- Benzonitrile, 3,5-diiodo-4-hydroxy-, octanoate
- Benzonitrile, 3,5-diiodo-4-octanoyloxy-
- Ioxynil octanoate
- M&B 11,461
- RIP-15830
- Totril
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -8019.50 | kJ/mol | NIST |
| ΔfH°gas | -122.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -389.30 | kJ/mol | NIST |
| ΔfusH° | 42.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.57 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.033 | Crippen Calculated Property | |
| McVol | 258.910 | ml/mol | McGowan Calculated Property |
| Inp | 2737.00 | NIST | |
| Tboil | 631.86 | K | Relay (1.0) Calculated Property |
| Tc | 920.32 | K | Relay (1.0) Calculated Property |
| Tfus | 349.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [652.45; 699.70] | J/mol×K | [931.00; 1181.66] | 
|
| Cp,gas | 652.45 | J/mol×K | 931.00 | Joback Calculated Property |
| Cp,gas | 662.46 | J/mol×K | 972.78 | Joback Calculated Property |
| Cp,gas | 671.54 | J/mol×K | 1014.55 | Joback Calculated Property |
| Cp,gas | 679.74 | J/mol×K | 1056.33 | Joback Calculated Property |
| Cp,gas | 687.13 | J/mol×K | 1098.11 | Joback Calculated Property |
| Cp,gas | 693.77 | J/mol×K | 1139.89 | Joback Calculated Property |
| Cp,gas | 699.70 | J/mol×K | 1181.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, 4-cyano-2,6-diiodophenyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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