- InChI
- InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15?,16-,17?,18?,19?,20?,21?/m1/s1
- InChI Key
- JWMFYGXQPXQEEM-HDOLRXQOSA-N
- Formula
- C21H36
- SMILES
-
CCC1CCC2C3CCC4CCCCC4(C)C3CCC12
C - Molecular Weight1
- 288.51
- CAS
- 641-85-0
- Other Names
-
- Pregnane, (5«alpha»)-
- 5«alpha»-Pregnane
- 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° | 274.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -246.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.62 | kJ/mol | Joback Calculated Property |
| log10WS | -6.50 | Crippen Calculated Property | |
| logPoct/wat | 6.445 | Crippen Calculated Property | |
| McVol | 263.310 | ml/mol | McGowan Calculated Property |
| Pc | 1481.57 | kPa | Joback Calculated Property |
| Inp | [2175.00; 2267.00] |
|
|
| Inp | 2175.00 | NIST | |
| Inp | 2267.00 | NIST | |
| Inp | 2175.00 | NIST | |
| Tboil | 714.66 | K | Joback Calculated Property |
| Tc | 948.64 | K | Joback Calculated Property |
| Tfus | 415.67 | K | Joback Calculated Property |
| Vc | 0.993 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [863.40; 1029.00] | J/mol×K | [714.66; 948.64] |
|
| Cp,gas | 863.40 | J/mol×K | 714.66 | Joback Calculated Property |
| Cp,gas | 892.94 | J/mol×K | 753.66 | Joback Calculated Property |
| Cp,gas | 921.23 | J/mol×K | 792.65 | Joback Calculated Property |
| Cp,gas | 948.62 | J/mol×K | 831.65 | Joback Calculated Property |
| Cp,gas | 975.48 | J/mol×K | 870.65 | Joback Calculated Property |
| Cp,gas | 1002.16 | J/mol×K | 909.64 | Joback Calculated Property |
| Cp,gas | 1029.00 | J/mol×K | 948.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Allopregnane.
Sources
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