- InChI
- InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
- InChI Key
- KYZHGEFMXZOSJN-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- CC(C)COC(=O)c1ccccc1
- Molecular Weight1
- 178.23
- CAS
- 120-50-3
- Other Names
-
- Benzoic acid, isobutyl ester
- Isobutyl benzoate
- 2-methylpropyl benzoate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.5442 | Relay (1.0) Calculated Property | |
| ΔfG° | -158.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -341.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.499 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2684.64 | kPa | Joback Calculated Property |
| Inp | [1298.00; 1331.20] |
|
|
| Inp | 1331.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1319.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Inp | 1315.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1310.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Inp | 1331.20 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1302.00 | NIST | |
| Inp | 1310.00 | NIST | |
| Inp | 1311.00 | NIST | |
| Inp | 1315.00 | NIST | |
| Inp | 1331.20 | NIST | |
| I | [1771.00; 1830.00] |
|
|
| I | 1806.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1811.00 | NIST | |
| I | 1830.00 | NIST | |
| I | 1776.00 | NIST | |
| I | 1817.00 | NIST | |
| I | 1785.00 | NIST | |
| I | 1800.00 | NIST | |
| I | 1789.00 | NIST | |
| I | 1799.00 | NIST | |
| I | 1815.00 | NIST | |
| I | 1771.00 | NIST | |
| I | 1808.00 | NIST | |
| Tboil | [510.15; 515.30] | K |
|
| Tboil | 515.20 | K | NIST |
| Tboil | 515.05 ± 0.50 | K | NIST |
| Tboil | 515.29 ± 0.40 | K | NIST |
| Tboil | 515.30 ± 0.50 | K | NIST |
| Tboil | 515.30 ± 0.30 | K | NIST |
| Tboil | 514.65 ± 1.00 | K | NIST |
| Tboil | Outlier 510.15 ± 1.50 | K | NIST |
| Tc | 712.02 | K | Relay (1.0) Calculated Property |
| Tfus | 246.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.551 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [341.98; 420.20] | J/mol×K | [535.74; 746.99] |
|
| Cp,gas | 341.98 | J/mol×K | 535.74 | Joback Calculated Property |
| Cp,gas | 357.20 | J/mol×K | 570.95 | Joback Calculated Property |
| Cp,gas | 371.51 | J/mol×K | 606.16 | Joback Calculated Property |
| Cp,gas | 384.95 | J/mol×K | 641.36 | Joback Calculated Property |
| Cp,gas | 397.52 | J/mol×K | 676.57 | Joback Calculated Property |
| Cp,gas | 409.27 | J/mol×K | 711.78 | Joback Calculated Property |
| Cp,gas | 420.20 | J/mol×K | 746.99 | Joback Calculated Property |
| η | [0.0001734; 0.0051094] | Pa×s | [267.48; 535.74] |
|
| η | 0.0051094 | Pa×s | 267.48 | Joback Calculated Property |
| η | 0.0019416 | Pa×s | 312.19 | Joback Calculated Property |
| η | 0.0009402 | Pa×s | 356.90 | Joback Calculated Property |
| η | 0.0005351 | Pa×s | 401.61 | Joback Calculated Property |
| η | 0.0003409 | Pa×s | 446.32 | Joback Calculated Property |
| η | 0.0002358 | Pa×s | 491.03 | Joback Calculated Property |
| η | 0.0001734 | Pa×s | 535.74 | Joback Calculated Property |
| ΔvapH | [55.70; 63.20] | kJ/mol | [374.00; 424.00] |
|
| ΔvapH | 59.10 | kJ/mol | 374.00 | NIST |
| ΔvapH | 63.20 | kJ/mol | 424.00 | NIST |
| ΔvapH | 55.70 | kJ/mol | 424.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methylpropyl ester.
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