- InChI
- InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+
- InChI Key
- RJZWGDPBGWGJNU-CSKARUKUSA-N
- Formula
- C15H22O
- SMILES
- CC(C=O)=CC1CCC(C)C2CCC(C)=C12
- Molecular Weight1
- 218.33
- CAS
- 4176-16-3
- 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).
- Inp : Non-polar retention indices.
- I : 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° | 135.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -189.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.39 | kJ/mol | Joback Calculated Property |
| log10WS | -4.15 | Crippen Calculated Property | |
| logPoct/wat | 3.904 | Crippen Calculated Property | |
| McVol | 193.460 | ml/mol | McGowan Calculated Property |
| Pc | 2030.89 | kPa | Joback Calculated Property |
| Inp | [1668.00; 1727.00] |
|
|
| Inp | 1727.00 | NIST | |
| Inp | 1717.00 | NIST | |
| Inp | 1715.70 | NIST | |
| Inp | 1688.00 | NIST | |
| Inp | 1668.00 | NIST | |
| I | [2207.00; 2240.00] |
|
|
| I | 2240.00 | NIST | |
| I | 2207.00 | NIST | |
| I | 2207.00 | NIST | |
| Tboil | 626.04 | K | Joback Calculated Property |
| Tc | 843.09 | K | Joback Calculated Property |
| Tfus | 328.65 | K | Joback Calculated Property |
| Vc | 0.749 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [529.96; 633.30] | J/mol×K | [626.04; 843.09] |
|
| Cp,gas | 529.96 | J/mol×K | 626.04 | Joback Calculated Property |
| Cp,gas | 550.05 | J/mol×K | 662.22 | Joback Calculated Property |
| Cp,gas | 568.90 | J/mol×K | 698.39 | Joback Calculated Property |
| Cp,gas | 586.58 | J/mol×K | 734.57 | Joback Calculated Property |
| Cp,gas | 603.16 | J/mol×K | 770.74 | Joback Calculated Property |
| Cp,gas | 618.71 | J/mol×K | 806.92 | Joback Calculated Property |
| Cp,gas | 633.30 | J/mol×K | 843.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Valerenal.
Sources
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