- InChI
- InChI=1S/C14H20O3/c1-11-5-4-6-13(9-11)14(15)17-10-12(2)7-8-16-3/h4-6,9,12H,7-8,10H2,1-3H3
- InChI Key
- FCYYUJLTAUETSX-UHFFFAOYSA-N
- Formula
- C14H20O3
- SMILES
- COCCC(C)COC(=O)c1cccc(C)c1
- Molecular Weight1
- 236.31
- 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.
- 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 | 0.6844 | Relay (1.0) Calculated Property | |
| ΔfG° | -171.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -533.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.824 | Crippen Calculated Property | |
| McVol | 197.670 | ml/mol | McGowan Calculated Property |
| Pc | 2049.31 | kPa | Joback Calculated Property |
| Inp | [1797.00; 1797.00] |
|
|
| Inp | 1797.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Tboil | 588.23 | K | Relay (1.0) Calculated Property |
| Tc | 770.08 | K | Relay (1.0) Calculated Property |
| Tfus | 241.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.710 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [521.47; 605.07] | J/mol×K | [649.65; 852.56] |
|
| Cp,gas | 521.47 | J/mol×K | 649.65 | Joback Calculated Property |
| Cp,gas | 537.60 | J/mol×K | 683.47 | Joback Calculated Property |
| Cp,gas | 552.84 | J/mol×K | 717.29 | Joback Calculated Property |
| Cp,gas | 567.20 | J/mol×K | 751.10 | Joback Calculated Property |
| Cp,gas | 580.68 | J/mol×K | 784.92 | Joback Calculated Property |
| Cp,gas | 593.31 | J/mol×K | 818.74 | Joback Calculated Property |
| Cp,gas | 605.07 | J/mol×K | 852.56 | Joback Calculated Property |
| η | [0.0001098; 0.0014110] | Pa×s | [365.87; 649.65] |
|
| η | 0.0014110 | Pa×s | 365.87 | Joback Calculated Property |
| η | 0.0007226 | Pa×s | 413.17 | Joback Calculated Property |
| η | 0.0004246 | Pa×s | 460.46 | Joback Calculated Property |
| η | 0.0002754 | Pa×s | 507.76 | Joback Calculated Property |
| η | 0.0001924 | Pa×s | 555.06 | Joback Calculated Property |
| η | 0.0001421 | Pa×s | 602.35 | Joback Calculated Property |
| η | 0.0001098 | Pa×s | 649.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methyl-, 4-methoxy-2-methylbutyl ester.
Sources
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