- InChI
- InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3
- InChI Key
- BSAPRZRKFYAPEB-UHFFFAOYSA-N
- Formula
- C14H18O2
- SMILES
- C=C(C)c1ccc(C)cc1OC(=O)C(C)C
- Molecular Weight1
- 218.29
- CAS
- 38146-79-1
- 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 | 0.6151 | Relay (1.0) Calculated Property | |
| ΔfG° | 3.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -330.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.590 | Crippen Calculated Property | |
| McVol | 187.500 | ml/mol | McGowan Calculated Property |
| Pc | 2143.35 | kPa | Joback Calculated Property |
| Inp | [1454.00; 1479.10] |
|
|
| Inp | 1479.10 | NIST | |
| Inp | 1454.00 | NIST | |
| I | 1922.00 | NIST | |
| Tboil | 536.95 | K | Relay (1.0) Calculated Property |
| Tc | 750.77 | K | Relay (1.0) Calculated Property |
| Tfus | 295.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.684 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [471.75; 554.04] | J/mol×K | [628.77; 841.84] |
|
| Cp,gas | 471.75 | J/mol×K | 628.77 | Joback Calculated Property |
| Cp,gas | 487.67 | J/mol×K | 664.28 | Joback Calculated Property |
| Cp,gas | 502.68 | J/mol×K | 699.79 | Joback Calculated Property |
| Cp,gas | 516.80 | J/mol×K | 735.31 | Joback Calculated Property |
| Cp,gas | 530.05 | J/mol×K | 770.82 | Joback Calculated Property |
| Cp,gas | 542.46 | J/mol×K | 806.33 | Joback Calculated Property |
| Cp,gas | 554.04 | J/mol×K | 841.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 8,9-Dehydrothymyl isobutyrate.
Sources
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