- InChI
- InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,8H2,1-4H3/t10-,13-/m0/s1
- InChI Key
- GGJZTVFPVNUIIZ-GWCFXTLKSA-N
- Formula
- C13H18O3
- SMILES
-
CC1=CC(=O)CC(C)(C)C1(O)C#CC(C)
O - Molecular Weight1
- 222.28
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6432 | Relay (1.0) Calculated Property | |
| ΔfG° | -111.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -295.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.047 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 3100.18 | kPa | Joback Calculated Property |
| Inp | [1765.00; 1828.00] |
|
|
| Inp | 1828.00 | NIST | |
| Inp | 1765.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Inp | 1822.00 | NIST | |
| Inp | 1828.00 | NIST | |
| Inp | 1765.00 | NIST | |
| I | [3065.00; 3067.00] |
|
|
| I | 3065.00 | NIST | |
| I | 3067.00 | NIST | |
| I | 3067.00 | NIST | |
| Tboil | 555.73 | K | Relay (1.0) Calculated Property |
| Tc | 801.33 | K | Relay (1.0) Calculated Property |
| Tfus | 401.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.622 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [543.31; 635.37] | J/mol×K | [777.08; 994.49] |
|
| Cp,gas | 543.31 | J/mol×K | 777.08 | Joback Calculated Property |
| Cp,gas | 558.06 | J/mol×K | 813.31 | Joback Calculated Property |
| Cp,gas | 572.82 | J/mol×K | 849.55 | Joback Calculated Property |
| Cp,gas | 587.77 | J/mol×K | 885.78 | Joback Calculated Property |
| Cp,gas | 603.06 | J/mol×K | 922.02 | Joback Calculated Property |
| Cp,gas | 618.88 | J/mol×K | 958.25 | Joback Calculated Property |
| Cp,gas | 635.37 | J/mol×K | 994.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to dehydrovomifoliol.
Sources
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