- InChI
- InChI=1S/C16H23NO3/c1-4-13-5-7-14(8-6-13)16(19)17-10-9-15(18)20-11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)
- InChI Key
- LMAJCEWWZVFOQQ-UHFFFAOYSA-N
- Formula
- C16H23NO3
- SMILES
-
CCc1ccc(C(=O)NCCC(=O)OCC(C)C)c
c1 - Molecular Weight1
- 277.36
- 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 | 0.7961 | Relay (1.0) Calculated Property | |
| ΔfG° | -89.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -601.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.568 | Crippen Calculated Property | |
| McVol | 231.530 | ml/mol | McGowan Calculated Property |
| Pc | 1877.28 | kPa | Joback Calculated Property |
| Inp | 2259.00 | NIST | |
| Tboil | 623.52 | K | Relay (1.0) Calculated Property |
| Tc | 837.09 | K | Relay (1.0) Calculated Property |
| Tfus | 325.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.843 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [677.44; 752.73] | J/mol×K | [777.03; 983.90] | 
|
| Cp,gas | 677.44 | J/mol×K | 777.03 | Joback Calculated Property |
| Cp,gas | 692.45 | J/mol×K | 811.51 | Joback Calculated Property |
| Cp,gas | 706.43 | J/mol×K | 845.99 | Joback Calculated Property |
| Cp,gas | 719.42 | J/mol×K | 880.46 | Joback Calculated Property |
| Cp,gas | 731.45 | J/mol×K | 914.94 | Joback Calculated Property |
| Cp,gas | 742.54 | J/mol×K | 949.42 | Joback Calculated Property |
| Cp,gas | 752.73 | J/mol×K | 983.90 | Joback Calculated Property |
Similar Compounds
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Sources
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