- InChI
- InChI=1S/C26H36O3/c1-3-4-5-6-7-8-25(28)29-19-10-12-20-18(17-19)9-11-22-21(20)15-16-26(2)23(22)13-14-24(26)27/h10,12,17,21-23H,3-9,11,13-16H2,1-2H3
- InChI Key
- QWDKZLPKJDGSQR-UHFFFAOYSA-N
- Formula
- C26H36O3
- SMILES
-
CCCCCCCC(=O)Oc1ccc2c(c1)CCC1C2
CCC2(C)C(=O)CCC12 - Molecular Weight1
- 396.56
- ω : Acentric Factor.
- 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).
- 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 |
|---|---|---|---|
| ω | 0.8800 | Relay (... Calculated Property | |
| ΔfG° | 49.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -633.29 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 43.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.93 | kJ/mol | Relay (... Calculated Property |
| IE | 8.09 | eV | Relay (... Calculated Property |
| log10WS | -6.77 | Relay (... Calculated Property | |
| logPoct/wat | 6.378 | Crippen Calculated Property | |
| McVol | 329.870 | ml/mol | McGowan Calculated Property |
| Pc | 1205.63 | kPa | Joback Calculated Property |
| Inp | [2851.00; 2851.00] |
|
|
| Inp | 2851.00 | NIST | |
| Inp | 2851.00 | NIST | |
| Tboil | 707.68 | K | Relay (... Calculated Property |
| Tc | 989.87 | K | Relay (... Calculated Property |
| Tfus | 394.87 | K | Relay (... Calculated Property |
| Vc | 1.200 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1199.10; 1343.63] | J/mol×K | [999.36; 1235.59] |
|
| Cp,gas | 1199.10 | J/mol×K | 999.36 | Joback Calculated Property |
| Cp,gas | 1223.03 | J/mol×K | 1038.73 | Joback Calculated Property |
| Cp,gas | 1246.72 | J/mol×K | 1078.10 | Joback Calculated Property |
| Cp,gas | 1270.40 | J/mol×K | 1117.47 | Joback Calculated Property |
| Cp,gas | 1294.30 | J/mol×K | 1156.84 | Joback Calculated Property |
| Cp,gas | 1318.64 | J/mol×K | 1196.22 | Joback Calculated Property |
| Cp,gas | 1343.63 | J/mol×K | 1235.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estrone, octanoate.
Sources
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