- InChI
- InChI=1S/C15H24O2/c1-6-15(5,16)10-14-9-12(4)8-13(17-14)7-11(2)3/h6-7,9,13-14,16H,1,8,10H2,2-5H3/t13-,14+,15?/m0/s1
- InChI Key
- NNCJOVBGLCRHAN-SNTRVMSOSA-N
- Formula
- C15H24O2
- SMILES
-
C=CC(C)(O)CC1C=C(C)CC(C=C(C)C)
O1 - Molecular Weight1
- 236.35
- Other Names
-
- trans-Bejarol
- 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° | 51.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -332.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.32 | kJ/mol | Joback Calculated Property |
| log10WS | -4.24 | Crippen Calculated Property | |
| logPoct/wat | 3.383 | Crippen Calculated Property | |
| McVol | 210.190 | ml/mol | McGowan Calculated Property |
| Pc | 1950.95 | kPa | Joback Calculated Property |
| Inp | [1557.00; 1560.00] |
|
|
| Inp | 1557.00 | NIST | |
| Inp | 1560.00 | NIST | |
| Inp | 1557.00 | NIST | |
| Inp | 1560.00 | NIST | |
| I | [2050.00; 2051.00] |
|
|
| I | 2051.00 | NIST | |
| I | 2050.00 | NIST | |
| Tboil | 678.24 | K | Joback Calculated Property |
| Tc | 878.18 | K | Joback Calculated Property |
| Tfus | 344.24 | K | Joback Calculated Property |
| Vc | 0.784 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [602.07; 690.67] | J/mol×K | [678.24; 878.18] |
|
| Cp,gas | 602.07 | J/mol×K | 678.24 | Joback Calculated Property |
| Cp,gas | 619.22 | J/mol×K | 711.56 | Joback Calculated Property |
| Cp,gas | 635.33 | J/mol×K | 744.89 | Joback Calculated Property |
| Cp,gas | 650.47 | J/mol×K | 778.21 | Joback Calculated Property |
| Cp,gas | 664.70 | J/mol×K | 811.53 | Joback Calculated Property |
| Cp,gas | 678.08 | J/mol×K | 844.85 | Joback Calculated Property |
| Cp,gas | 690.67 | J/mol×K | 878.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to threo-trans-Bejarol (5,9-Epoxynerolidol).
Sources
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