- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [293.68; 807.32] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.26140e+02 | |||
| Coefficient B | 1.84752e+00 | |||
| Coefficient C | -1.21736e-03 | |||
| Coefficient D | 3.03300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 293.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 388.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 471.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 544.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 606.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 660.72 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 706.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 745.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 779.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 807.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030113; 0.0017534] | Pa×s | [437.94; 677.53] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -7.33471e+00 | |||
| Coefficient B | 6.69760e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 437.94 | |||
| Temperature range, max. | 677.53 | |||
| η | 0.0030113 | Pa×s | 437.94 | Calculated Property |
| η | 0.0027587 | Pa×s | 464.56 | Calculated Property |
| η | 0.0025513 | Pa×s | 491.18 | Calculated Property |
| η | 0.0023786 | Pa×s | 517.80 | Calculated Property |
| η | 0.0022328 | Pa×s | 544.42 | Calculated Property |
| η | 0.0021084 | Pa×s | 571.04 | Calculated Property |
| η | 0.0020011 | Pa×s | 597.66 | Calculated Property |
| η | 0.0019077 | Pa×s | 624.28 | Calculated Property |
| η | 0.0018258 | Pa×s | 650.91 | Calculated Property |
| η | 0.0017534 | Pa×s | 677.53 | Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, 2-adamantyl ester.
Sources
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