- InChI
- InChI=1S/C12H17NO2/c1-3-9(2)8-15-12(14)10-5-4-6-11(13)7-10/h4-7,9H,3,8,13H2,1-2H3
- InChI Key
- UBVSKQWVHLBZKR-UHFFFAOYSA-N
- Formula
- C12H17NO2
- SMILES
- CCC(C)COC(=O)c1cccc(N)c1
- Molecular Weight1
- 207.27
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -16.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -282.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.65 | kJ/mol | Joback Calculated Property |
| log10WS | -2.78 | Crippen Calculated Property | |
| logPoct/wat | 2.472 | Crippen Calculated Property | |
| McVol | 173.600 | ml/mol | McGowan Calculated Property |
| Pc | 2648.83 | kPa | Joback Calculated Property |
| Inp | [1815.00; 1815.00] |
|
|
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Tboil | 654.00 | K | Joback Calculated Property |
| Tc | 872.68 | K | Joback Calculated Property |
| Tfus | 404.36 | K | Joback Calculated Property |
| Vc | 0.646 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [456.19; 531.01] | J/mol×K | [654.00; 872.68] |
|
| Cp,gas | 456.19 | J/mol×K | 654.00 | Joback Calculated Property |
| Cp,gas | 470.89 | J/mol×K | 690.45 | Joback Calculated Property |
| Cp,gas | 484.67 | J/mol×K | 726.89 | Joback Calculated Property |
| Cp,gas | 497.54 | J/mol×K | 763.34 | Joback Calculated Property |
| Cp,gas | 509.54 | J/mol×K | 799.79 | Joback Calculated Property |
| Cp,gas | 520.69 | J/mol×K | 836.23 | Joback Calculated Property |
| Cp,gas | 531.01 | J/mol×K | 872.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-amino-, 2-methylbutyl ester.
Sources
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