- InChI
- InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-19,22-24H,4-12H2,1-2H3/t14-,15?,16?,17?,18+,19-,20-,21-/m1/s1
- InChI Key
- DAXILKUPMDAOAK-AKTIQGTHSA-N
- Formula
- C21H34O3
- SMILES
-
CC12CCC(O)CC1=CCC1C2CCC2(C)C(C
(O)CO)CCC12 - Molecular Weight1
- 334.49
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -118.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -662.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.23 | kJ/mol | Joback Calculated Property |
| log10WS | -4.61 | Crippen Calculated Property | |
| logPoct/wat | 3.280 | Crippen Calculated Property | |
| McVol | 276.620 | ml/mol | McGowan Calculated Property |
| Pc | 1901.92 | kPa | Joback Calculated Property |
| Inp | [2960.00; 2960.00] |
|
|
| Inp | 2960.00 | NIST | |
| Inp | 2960.00 | NIST | |
| Tboil | 994.90 | K | Joback Calculated Property |
| Tc | 1218.95 | K | Joback Calculated Property |
| Tfus | 596.41 | K | Joback Calculated Property |
| Vc | 1.030 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1083.83; 1268.96] | J/mol×K | [994.90; 1218.95] |
|
| Cp,gas | 1083.83 | J/mol×K | 994.90 | Joback Calculated Property |
| Cp,gas | 1110.61 | J/mol×K | 1032.24 | Joback Calculated Property |
| Cp,gas | 1138.60 | J/mol×K | 1069.58 | Joback Calculated Property |
| Cp,gas | 1168.12 | J/mol×K | 1106.93 | Joback Calculated Property |
| Cp,gas | 1199.47 | J/mol×K | 1144.27 | Joback Calculated Property |
| Cp,gas | 1232.98 | J/mol×K | 1181.61 | Joback Calculated Property |
| Cp,gas | 1268.96 | J/mol×K | 1218.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pregnene-3«beta»,20«alpha»,21-triol.
Sources
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