- InChI
- InChI=1S/C13H18O2/c1-10(2)7-8-15-13(14)12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3
- InChI Key
- LWJZTQRODMEFPX-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- Cc1cccc(C(=O)OCCC(C)C)c1
- Molecular Weight1
- 206.28
- CAS
- 6640-76-2
- Other Names
-
- Benzoic acid, 3-methyl-, 3-methylbutyl ester
- 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 | 0.6174 | Relay (1.0) Calculated Property | |
| ΔfG° | -75.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.198 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2276.24 | kPa | Joback Calculated Property |
| Inp | 1573.00 | NIST | |
| Tboil | 551.25 | K | Relay (1.0) Calculated Property |
| Tc | 741.22 | K | Relay (1.0) Calculated Property |
| Tfus | 245.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.651 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [443.45; 526.19] | J/mol×K | [604.35; 812.28] | 
|
| Cp,gas | 443.45 | J/mol×K | 604.35 | Joback Calculated Property |
| Cp,gas | 459.38 | J/mol×K | 639.01 | Joback Calculated Property |
| Cp,gas | 474.43 | J/mol×K | 673.66 | Joback Calculated Property |
| Cp,gas | 488.62 | J/mol×K | 708.32 | Joback Calculated Property |
| Cp,gas | 501.96 | J/mol×K | 742.97 | Joback Calculated Property |
| Cp,gas | 514.48 | J/mol×K | 777.63 | Joback Calculated Property |
| Cp,gas | 526.19 | J/mol×K | 812.28 | Joback Calculated Property |
| η | [0.0001539; 0.0020794] | Pa×s | [332.37; 604.35] |
|
| η | 0.0020794 | Pa×s | 332.37 | Joback Calculated Property |
| η | 0.0010385 | Pa×s | 377.70 | Joback Calculated Property |
| η | 0.0006019 | Pa×s | 423.03 | Joback Calculated Property |
| η | 0.0003877 | Pa×s | 468.36 | Joback Calculated Property |
| η | 0.0002698 | Pa×s | 513.69 | Joback Calculated Property |
| η | 0.0001992 | Pa×s | 559.02 | Joback Calculated Property |
| η | 0.0001539 | Pa×s | 604.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Toluic acid, 3-methylbutyl ester.
Sources
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