- InChI
- InChI=1S/C7H13IO2/c1-6(2)5-7(9)10-4-3-8/h6H,3-5H2,1-2H3
- InChI Key
- ANMUQHGRSUBSQJ-UHFFFAOYSA-N
- Formula
- C7H13IO2
- SMILES
- CC(C)CC(=O)OCCI
- Molecular Weight1
- 256.08
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | -434.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.011 | Crippen Calculated Property | |
| McVol | 142.750 | ml/mol | McGowan Calculated Property |
| Inp | 1203.00 | NIST | |
| Tboil | 460.69 | K | Relay (1.0) Calculated Property |
| Tc | 700.63 | K | Relay (1.0) Calculated Property |
| Tfus | 229.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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 | [285.20; 346.54] | J/mol×K | [510.68; 718.93] | 
|
| Cp,gas | 285.20 | J/mol×K | 510.68 | Joback Calculated Property |
| Cp,gas | 296.93 | J/mol×K | 545.39 | Joback Calculated Property |
| Cp,gas | 308.04 | J/mol×K | 580.10 | Joback Calculated Property |
| Cp,gas | 318.54 | J/mol×K | 614.80 | Joback Calculated Property |
| Cp,gas | 328.45 | J/mol×K | 649.51 | Joback Calculated Property |
| Cp,gas | 337.78 | J/mol×K | 684.22 | Joback Calculated Property |
| Cp,gas | 346.54 | J/mol×K | 718.93 | Joback Calculated Property |
| η | [0.0002579; 0.0082636] | Pa×s | [254.04; 510.68] |
|
| η | 0.0082636 | Pa×s | 254.04 | Joback Calculated Property |
| η | 0.0030578 | Pa×s | 296.81 | Joback Calculated Property |
| η | 0.0014535 | Pa×s | 339.59 | Joback Calculated Property |
| η | 0.0008160 | Pa×s | 382.36 | Joback Calculated Property |
| η | 0.0005146 | Pa×s | 425.13 | Joback Calculated Property |
| η | 0.0003530 | Pa×s | 467.91 | Joback Calculated Property |
| η | 0.0002579 | Pa×s | 510.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl, 2-iodoethyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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