- InChI
- InChI=1S/C12H17NO2/c1-4-9(2)13-11-7-5-6-10(8-11)12(14)15-3/h5-9,13H,4H2,1-3H3
- InChI Key
- VIWKHKYVHHQDJQ-UHFFFAOYSA-N
- Formula
- C12H17NO2
- SMILES
- CCC(C)Nc1cccc(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 | 0.6221 | Relay (1.0) Calculated Property | |
| ΔfG° | 5.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -363.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.684 | Crippen Calculated Property | |
| McVol | 173.600 | ml/mol | McGowan Calculated Property |
| Pc | 2532.82 | kPa | Joback Calculated Property |
| Inp | 1706.00 | NIST | |
| Tboil | 567.20 | K | Relay (1.0) Calculated Property |
| Tc | 777.30 | K | Relay (1.0) Calculated Property |
| Tfus | 328.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.614 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.86; 522.93] | J/mol×K | [631.64; 842.61] | 
|
| Cp,gas | 445.86 | J/mol×K | 631.64 | Joback Calculated Property |
| Cp,gas | 460.85 | J/mol×K | 666.80 | Joback Calculated Property |
| Cp,gas | 474.96 | J/mol×K | 701.96 | Joback Calculated Property |
| Cp,gas | 488.20 | J/mol×K | 737.13 | Joback Calculated Property |
| Cp,gas | 500.60 | J/mol×K | 772.29 | Joback Calculated Property |
| Cp,gas | 512.17 | J/mol×K | 807.45 | Joback Calculated Property |
| Cp,gas | 522.93 | J/mol×K | 842.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(1-methylpropyl)amino-, methyl ester.
Sources
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