- InChI
- InChI=1S/C18H22O3/c1-20-16-4-2-3-13(10-16)18(19)21-17-14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15,17H,5-9H2,1H3
- InChI Key
- RSTRVUVGKMYHEU-UHFFFAOYSA-N
- Formula
- C18H22O3
- SMILES
-
COc1cccc(C(=O)OC2C3CC4CC(C3)CC
2C4)c1 - Molecular Weight1
- 286.37
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -531.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.677 | Crippen Calculated Property | |
| McVol | 221.450 | ml/mol | McGowan Calculated Property |
| Pc | 1901.92 | kPa | Joback Calculated Property |
| Inp | [2395.80; 2395.80] |
|
|
| Inp | 2395.80 | NIST | |
| Inp | 2395.80 | NIST | |
| Tboil | 656.53 | K | Relay (1.0) Calculated Property |
| Tc | 929.54 | K | Relay (1.0) Calculated Property |
| Tfus | 425.52 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [696.70; 796.63] | J/mol×K | [738.89; 967.89] |
|
| Cp,gas | 696.70 | J/mol×K | 738.89 | Joback Calculated Property |
| Cp,gas | 716.73 | J/mol×K | 777.06 | Joback Calculated Property |
| Cp,gas | 735.28 | J/mol×K | 815.22 | Joback Calculated Property |
| Cp,gas | 752.45 | J/mol×K | 853.39 | Joback Calculated Property |
| Cp,gas | 768.32 | J/mol×K | 891.56 | Joback Calculated Property |
| Cp,gas | 783.02 | J/mol×K | 929.73 | Joback Calculated Property |
| Cp,gas | 796.63 | J/mol×K | 967.89 | Joback Calculated Property |
| η | [0.0016152; 0.0030113] | Pa×s | [437.94; 738.89] |
|
| η | 0.0030113 | Pa×s | 437.94 | Joback Calculated Property |
| η | 0.0025734 | Pa×s | 488.10 | Joback Calculated Property |
| η | 0.0022645 | Pa×s | 538.26 | Joback Calculated Property |
| η | 0.0020366 | Pa×s | 588.42 | Joback Calculated Property |
| η | 0.0018624 | Pa×s | 638.57 | Joback Calculated Property |
| η | 0.0017255 | Pa×s | 688.73 | Joback Calculated Property |
| η | 0.0016152 | Pa×s | 738.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, 2-adamantyl ester.
Sources
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