- InChI
- InChI=1S/C13H18O3/c1-3-4-5-10-16-13(14)11-6-8-12(15-2)9-7-11/h6-9H,3-5,10H2,1-2H3
- InChI Key
- DNJKWCMASVISFH-UHFFFAOYSA-N
- Formula
- C13H18O3
- SMILES
- CCCCCOC(=O)c1ccc(OC)cc1
- Molecular Weight1
- 222.28
- CAS
- 6938-46-1
- Other Names
-
- Anisic acid, pentyl ester
- Benzoic acid, 4-methoxy-, pentyl ester
- p-Methoxybenzoic acid, pentyl ester
- n-Amyl anisoate
- Pentyl 4-methoxybenzoate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.7270 | Relay (1.0) Calculated Property | |
| ΔfG° | -177.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -503.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.042 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2222.89 | kPa | Joback Calculated Property |
| Inp | [1727.00; 1781.00] |
|
|
| Inp | 1727.00 | NIST | |
| Inp | 1781.00 | NIST | |
| Inp | 1763.70 | NIST | |
| Inp | 1732.00 | NIST | |
| I | [2393.00; 2405.00] |
|
|
| I | 2393.00 | NIST | |
| I | 2405.00 | NIST | |
| Tboil | 577.21 | K | Relay (1.0) Calculated Property |
| Tc | 760.47 | K | Relay (1.0) Calculated Property |
| Tfus | 294.45 | 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 | [469.42; 549.04] | J/mol×K | [627.21; 829.16] |
|
| Cp,gas | 469.42 | J/mol×K | 627.21 | Joback Calculated Property |
| Cp,gas | 484.69 | J/mol×K | 660.87 | Joback Calculated Property |
| Cp,gas | 499.15 | J/mol×K | 694.53 | Joback Calculated Property |
| Cp,gas | 512.81 | J/mol×K | 728.19 | Joback Calculated Property |
| Cp,gas | 525.67 | J/mol×K | 761.85 | Joback Calculated Property |
| Cp,gas | 537.75 | J/mol×K | 795.50 | Joback Calculated Property |
| Cp,gas | 549.04 | J/mol×K | 829.16 | Joback Calculated Property |
| η | [0.0001313; 0.0012215] | Pa×s | [369.60; 627.21] |
|
| η | 0.0012215 | Pa×s | 369.60 | Joback Calculated Property |
| η | 0.0006941 | Pa×s | 412.54 | Joback Calculated Property |
| η | 0.0004388 | Pa×s | 455.47 | Joback Calculated Property |
| η | 0.0003002 | Pa×s | 498.41 | Joback Calculated Property |
| η | 0.0002181 | Pa×s | 541.34 | Joback Calculated Property |
| η | 0.0001661 | Pa×s | 584.28 | Joback Calculated Property |
| η | 0.0001313 | Pa×s | 627.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Amyl anisate.
Sources
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