- InChI
- InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-6-4-5-7-12(11)15-3/h4-7,10H,8-9H2,1-3H3
- InChI Key
- ZSQXARQEFCHHOX-UHFFFAOYSA-N
- Formula
- C13H18O3
- SMILES
- COc1ccccc1C(=O)OCCC(C)C
- Molecular Weight1
- 222.28
- CAS
- 959097-87-1
- 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 | 0.6661 | Relay (1.0) Calculated Property | |
| ΔfG° | -180.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -509.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.898 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2239.76 | kPa | Joback Calculated Property |
| Inp | 1669.00 | NIST | |
| Tboil | 567.82 | K | Relay (1.0) Calculated Property |
| Tc | 754.18 | K | Relay (1.0) Calculated Property |
| Tfus | 260.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.672 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [469.86; 550.88] | J/mol×K | [626.77; 832.59] | 
|
| Cp,gas | 469.86 | J/mol×K | 626.77 | Joback Calculated Property |
| Cp,gas | 485.46 | J/mol×K | 661.07 | Joback Calculated Property |
| Cp,gas | 500.22 | J/mol×K | 695.38 | Joback Calculated Property |
| Cp,gas | 514.14 | J/mol×K | 729.68 | Joback Calculated Property |
| Cp,gas | 527.21 | J/mol×K | 763.98 | Joback Calculated Property |
| Cp,gas | 539.46 | J/mol×K | 798.29 | Joback Calculated Property |
| Cp,gas | 550.88 | J/mol×K | 832.59 | Joback Calculated Property |
| η | [0.0001222; 0.0014954] | Pa×s | [354.60; 626.77] |
|
| η | 0.0014954 | Pa×s | 354.60 | Joback Calculated Property |
| η | 0.0007775 | Pa×s | 399.96 | Joback Calculated Property |
| η | 0.0004619 | Pa×s | 445.32 | Joback Calculated Property |
| η | 0.0003021 | Pa×s | 490.69 | Joback Calculated Property |
| η | 0.0002123 | Pa×s | 536.05 | Joback Calculated Property |
| η | 0.0001577 | Pa×s | 581.41 | Joback Calculated Property |
| η | 0.0001222 | Pa×s | 626.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methoxy-, 3-methylbutyl ester.
Sources
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