- InChI
- InChI=1S/C27H42O3/c1-17(8-7-15-28)18-13-14-25(4)21-11-9-19-20(10-12-22(29)24(19,2)3)27(21,6)23(30)16-26(18,25)5/h9,15,17-18,20-22,29H,7-8,10-14,16H2,1-6H3
- InChI Key
- CONXLKZYRPNXQH-UHFFFAOYSA-N
- Formula
- C27H42O3
- SMILES
-
CC(CCC=O)C1CCC2(C)C3CC=C4C(CCC
(O)C4(C)C)C3(C)C(=O)CC12C - Molecular Weight1
- 414.62
- 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° | -34.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -695.09 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.58 | kJ/mol | Joback Calculated Property |
| log10WS | -6.56 | Crippen Calculated Property | |
| logPoct/wat | 5.747 | Crippen Calculated Property | |
| McVol | 352.560 | ml/mol | McGowan Calculated Property |
| Pc | 1199.79 | kPa | Joback Calculated Property |
| Tboil | 1060.11 | K | Joback Calculated Property |
| Tc | 1302.73 | K | Joback Calculated Property |
| Tfus | 696.17 | K | Joback Calculated Property |
| Vc | 1.347 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1436.53; 1802.51] | J/mol×K | [1060.11; 1302.73] | 
|
| Cp,gas | 1436.53 | J/mol×K | 1060.11 | Joback Calculated Property |
| Cp,gas | 1485.05 | J/mol×K | 1100.55 | Joback Calculated Property |
| Cp,gas | 1537.76 | J/mol×K | 1140.98 | Joback Calculated Property |
| Cp,gas | 1595.27 | J/mol×K | 1181.42 | Joback Calculated Property |
| Cp,gas | 1658.16 | J/mol×K | 1221.86 | Joback Calculated Property |
| Cp,gas | 1727.04 | J/mol×K | 1262.29 | Joback Calculated Property |
| Cp,gas | 1802.51 | J/mol×K | 1302.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Aldehyde of bryodulcosigenine 5.
Sources
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