- InChI
- InChI=1S/C12H17NO2/c1-3-4-8-13-11-7-5-6-10(9-11)12(14)15-2/h5-7,9,13H,3-4,8H2,1-2H3
- InChI Key
- GRQYGGUSFLWQDR-UHFFFAOYSA-N
- Formula
- C12H17NO2
- SMILES
- CCCCNc1cccc(C(=O)OC)c1
- Molecular Weight1
- 207.27
- 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 | 0.6722 | Relay (1.0) Calculated Property | |
| ΔfG° | 8.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -342.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.685 | Crippen Calculated Property | |
| McVol | 173.600 | ml/mol | McGowan Calculated Property |
| Pc | 2512.55 | kPa | Joback Calculated Property |
| Inp | [1808.00; 1808.00] |
|
|
| Inp | 1808.00 | NIST | |
| Inp | 1808.00 | NIST | |
| Tboil | 578.17 | K | Relay (1.0) Calculated Property |
| Tc | 786.36 | K | Relay (1.0) Calculated Property |
| Tfus | 310.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.623 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.39; 521.13] | J/mol×K | [632.08; 839.02] |
|
| Cp,gas | 445.39 | J/mol×K | 632.08 | Joback Calculated Property |
| Cp,gas | 460.06 | J/mol×K | 666.57 | Joback Calculated Property |
| Cp,gas | 473.88 | J/mol×K | 701.06 | Joback Calculated Property |
| Cp,gas | 486.88 | J/mol×K | 735.55 | Joback Calculated Property |
| Cp,gas | 499.08 | J/mol×K | 770.04 | Joback Calculated Property |
| Cp,gas | 510.49 | J/mol×K | 804.53 | Joback Calculated Property |
| Cp,gas | 521.13 | J/mol×K | 839.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(butylamino)-, methyl ester.
Sources
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