- InChI
- InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13?/m1/s1
- InChI Key
- FEBNTWHYQKGEIQ-OPZDXMJLSA-N
- Formula
- C15H22O2
- SMILES
-
CC(=CC1CCC(C)C2CCC(C)=C12)C(=O
)O - Molecular Weight1
- 234.33
- CAS
- 3569-10-6
- Other Names
-
- 2-Propenoic acid, 3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-
- Valeric acid
- 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° | -30.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -368.69 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.10 | kJ/mol | Joback Calculated Property |
| log10WS | -3.97 | Crippen Calculated Property | |
| logPoct/wat | 3.790 | Crippen Calculated Property | |
| McVol | 199.330 | ml/mol | McGowan Calculated Property |
| Pc | 2187.68 | kPa | Joback Calculated Property |
| Inp | [1831.00; 1876.50] |
|
|
| Inp | 1876.50 | NIST | |
| Inp | 1865.00 | NIST | |
| Inp | 1862.50 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1831.00 | NIST | |
| Tboil | 723.43 | K | Joback Calculated Property |
| Tc | 930.48 | K | Joback Calculated Property |
| Tfus | 397.40 | K | Joback Calculated Property |
| Vc | 0.756 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [596.59; 681.69] | J/mol×K | [723.43; 930.48] |
|
| Cp,gas | 596.59 | J/mol×K | 723.43 | Joback Calculated Property |
| Cp,gas | 613.04 | J/mol×K | 757.94 | Joback Calculated Property |
| Cp,gas | 628.50 | J/mol×K | 792.45 | Joback Calculated Property |
| Cp,gas | 643.03 | J/mol×K | 826.95 | Joback Calculated Property |
| Cp,gas | 656.70 | J/mol×K | 861.46 | Joback Calculated Property |
| Cp,gas | 669.56 | J/mol×K | 895.97 | Joback Calculated Property |
| Cp,gas | 681.69 | J/mol×K | 930.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Valerenic acid.
Sources
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