- InChI
- InChI=1S/C16H22O3/c1-4-5-6-7-9-13(2)19-16(17)14-10-8-11-15(12-14)18-3/h7-13H,4-6H2,1-3H3/b9-7+
- InChI Key
- ILFVQCDACZZNIV-VQHVLOKHSA-N
- Formula
- C16H22O3
- SMILES
-
CCCC/C=C/C(C)OC(=O)c1cccc(OC)c
1 - Molecular Weight1
- 262.35
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -481.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.987 | Crippen Calculated Property | |
| McVol | 221.550 | ml/mol | McGowan Calculated Property |
| Inp | [1932.80; 1932.80] |
|
|
| Inp | 1932.80 | NIST | |
| Inp | 1932.80 | NIST | |
| Tboil | 581.53 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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 | [307.62; 719.78] | 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 | 3.78300e+00 | |||
| Coefficient B | 1.29336e+00 | |||
| Coefficient C | -6.92160e-04 | |||
| Coefficient D | 1.14800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 307.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 379.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 444.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 502.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 553.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 597.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 636.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 669.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 696.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 719.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015930; 0.0000947] | Pa×s | [353.50; 619.26] |
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 | -1.30193e+01 | |||
| Coefficient B | 2.32503e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 353.50 | |||
| Temperature range, max. | 619.26 | |||
| η | 0.0015930 | Pa×s | 353.50 | Calculated Property |
| η | 0.0009594 | Pa×s | 383.03 | Calculated Property |
| η | 0.0006213 | Pa×s | 412.56 | Calculated Property |
| η | 0.0004264 | Pa×s | 442.09 | Calculated Property |
| η | 0.0003068 | Pa×s | 471.62 | Calculated Property |
| η | 0.0002294 | Pa×s | 501.14 | Calculated Property |
| η | 0.0001772 | Pa×s | 530.67 | Calculated Property |
| η | 0.0001407 | Pa×s | 560.20 | Calculated Property |
| η | 0.0001143 | Pa×s | 589.73 | Calculated Property |
| η | 0.0000947 | Pa×s | 619.26 | Calculated Property |
Similar Compounds
Find more compounds similar to m-anisic acid, oct-3-en-2-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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