- InChI
- InChI=1S/C25H25IO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21H,6,8,10-13H2,1H3
- InChI Key
- MGUISTZCIADYNH-UHFFFAOYSA-N
- Formula
- C25H25IO3
- SMILES
-
CC12CCC3c4ccc(OC(=O)c5ccccc5I)
cc4CCC3C1CCC2=O - Molecular Weight1
- 500.37
- CAS
- 91999-14-3
- 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).
- 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° | 202.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -225.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.18 | kJ/mol | Joback Calculated Property |
| log10WS | -7.86 | Crippen Calculated Property | |
| logPoct/wat | 5.936 | Crippen Calculated Property | |
| McVol | 317.840 | ml/mol | McGowan Calculated Property |
| Pc | 1612.88 | kPa | Joback Calculated Property |
| Tboil | 1101.28 | K | Joback Calculated Property |
| Tc | 1385.79 | K | Joback Calculated Property |
| Tfus | 726.79 | K | Joback Calculated Property |
| Vc | 1.190 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1088.45; 1265.61] | J/mol×K | [1101.28; 1385.79] | 
|
| Cp,gas | 1088.45 | J/mol×K | 1101.28 | Joback Calculated Property |
| Cp,gas | 1114.01 | J/mol×K | 1148.70 | Joback Calculated Property |
| Cp,gas | 1140.61 | J/mol×K | 1196.12 | Joback Calculated Property |
| Cp,gas | 1168.67 | J/mol×K | 1243.54 | Joback Calculated Property |
| Cp,gas | 1198.58 | J/mol×K | 1290.95 | Joback Calculated Property |
| Cp,gas | 1230.76 | J/mol×K | 1338.37 | Joback Calculated Property |
| Cp,gas | 1265.61 | J/mol×K | 1385.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estrone-3-o-iodobenzoate.
Sources
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