- InChI
- InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3/t8-,10?,11?,12+/m1/s1
- InChI Key
- RYMWIDNPMDLHRP-RVHAWEMESA-N
- Formula
- C12H20O2
- SMILES
- CC(=O)OC1CC2(C(C)C)CC2C1C
- Molecular Weight1
- 196.29
- 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° | -85.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -420.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.13 | kJ/mol | Joback Calculated Property |
| log10WS | -2.64 | Crippen Calculated Property | |
| logPoct/wat | 2.620 | Crippen Calculated Property | |
| McVol | 165.660 | ml/mol | McGowan Calculated Property |
| Pc | 2318.07 | kPa | Joback Calculated Property |
| Inp | 1285.00 | NIST | |
| Tboil | 554.19 | K | Joback Calculated Property |
| Tc | 758.84 | K | Joback Calculated Property |
| Tfus | 333.46 | K | Joback Calculated Property |
| Vc | 0.635 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.10; 534.06] | J/mol×K | [554.19; 758.84] | 
|
| Cp,gas | 438.10 | J/mol×K | 554.19 | Joback Calculated Property |
| Cp,gas | 456.42 | J/mol×K | 588.30 | Joback Calculated Property |
| Cp,gas | 473.65 | J/mol×K | 622.41 | Joback Calculated Property |
| Cp,gas | 489.90 | J/mol×K | 656.52 | Joback Calculated Property |
| Cp,gas | 505.31 | J/mol×K | 690.62 | Joback Calculated Property |
| Cp,gas | 519.99 | J/mol×K | 724.73 | Joback Calculated Property |
| Cp,gas | 534.06 | J/mol×K | 758.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Isothujyl acetate.
Sources
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