- InChI
- InChI=1S/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3
- InChI Key
- XGVYEIAYIQAWHE-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CC1=CC=CC(C)(C)C12CC(=O)C(C)O2
- Molecular Weight1
- 206.28
- 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.
- 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 | 0.3319 | Relay (1.0) Calculated Property | |
| ΔfG° | -45.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -296.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.645 | Crippen Calculated Property | |
| McVol | 171.150 | ml/mol | McGowan Calculated Property |
| Pc | 2587.22 | kPa | Joback Calculated Property |
| Inp | [1518.00; 1518.00] |
|
|
| Inp | 1518.00 | NIST | |
| Inp | 1518.00 | NIST | |
| Tboil | 502.61 | K | Relay (1.0) Calculated Property |
| Tc | 744.57 | K | Relay (1.0) Calculated Property |
| Tfus | 384.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.588 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [465.99; 572.77] | J/mol×K | [621.28; 868.40] |
|
| Cp,gas | 465.99 | J/mol×K | 621.28 | Joback Calculated Property |
| Cp,gas | 485.43 | J/mol×K | 662.47 | Joback Calculated Property |
| Cp,gas | 503.85 | J/mol×K | 703.65 | Joback Calculated Property |
| Cp,gas | 521.52 | J/mol×K | 744.84 | Joback Calculated Property |
| Cp,gas | 538.72 | J/mol×K | 786.03 | Joback Calculated Property |
| Cp,gas | 555.71 | J/mol×K | 827.22 | Joback Calculated Property |
| Cp,gas | 572.77 | J/mol×K | 868.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 8,9-dehydrotheaspirone.
Sources
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