- InChI
- InChI=1S/C13H19NO2/c1-10(2)7-8-14-12-6-4-5-11(9-12)13(15)16-3/h4-6,9-10,14H,7-8H2,1-3H3
- InChI Key
- ZLFWZASNGRAQPO-UHFFFAOYSA-N
- Formula
- C13H19NO2
- SMILES
- COC(=O)c1cccc(NCCC(C)C)c1
- Molecular Weight1
- 221.30
- ω : Acentric Factor.
- 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).
- 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 | 0.6688 | Relay (1.0) Calculated Property | |
| ΔfG° | 14.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -372.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.931 | Crippen Calculated Property | |
| McVol | 187.690 | ml/mol | McGowan Calculated Property |
| Pc | 2304.74 | kPa | Joback Calculated Property |
| Inp | 1862.00 | NIST | |
| Tboil | 587.34 | K | Relay (1.0) Calculated Property |
| Tc | 793.22 | K | Relay (1.0) Calculated Property |
| Tfus | 318.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [497.02; 576.80] | J/mol×K | [654.52; 862.27] | 
|
| Cp,gas | 497.02 | J/mol×K | 654.52 | Joback Calculated Property |
| Cp,gas | 512.54 | J/mol×K | 689.15 | Joback Calculated Property |
| Cp,gas | 527.14 | J/mol×K | 723.77 | Joback Calculated Property |
| Cp,gas | 540.84 | J/mol×K | 758.40 | Joback Calculated Property |
| Cp,gas | 553.67 | J/mol×K | 793.02 | Joback Calculated Property |
| Cp,gas | 565.65 | J/mol×K | 827.65 | Joback Calculated Property |
| Cp,gas | 576.80 | J/mol×K | 862.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(3-methylbutyl)amino-, methyl ester.
Sources
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