- InChI
- InChI=1S/C13H17NO4/c1-16-10-6-8(13(15)14-9-4-5-9)7-11(17-2)12(10)18-3/h6-7,9H,4-5H2,1-3H3,(H,14,15)
- InChI Key
- SJPYUSAXGYQKLM-UHFFFAOYSA-N
- Formula
- C13H17NO4
- SMILES
- COc1cc(C(=O)NC2CC2)cc(OC)c1OC
- Molecular Weight1
- 251.28
- CAS
- 92042-04-1
- 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).
- 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 | 0.7731 | Relay (... Calculated Property | |
| ΔfG° | -151.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -507.34 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.92 | kJ/mol | Relay (... Calculated Property |
| IE | 8.00 | eV | Relay (... Calculated Property |
| log10WS | -2.48 | Relay (... Calculated Property | |
| logPoct/wat | 1.605 | Crippen Calculated Property | |
| McVol | 188.570 | ml/mol | McGowan Calculated Property |
| Pc | 2438.65 | kPa | Joback Calculated Property |
| Tboil | 607.39 | K | Relay (... Calculated Property |
| Tc | 857.92 | K | Relay (... Calculated Property |
| Tfus | 399.48 | K | Relay (... Calculated Property |
| Vc | 0.709 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [532.72; 606.48] | J/mol×K | [716.50; 930.60] | 
|
| Cp,gas | 532.72 | J/mol×K | 716.50 | Joback Calculated Property |
| Cp,gas | 547.29 | J/mol×K | 752.18 | Joback Calculated Property |
| Cp,gas | 560.93 | J/mol×K | 787.87 | Joback Calculated Property |
| Cp,gas | 573.67 | J/mol×K | 823.55 | Joback Calculated Property |
| Cp,gas | 585.50 | J/mol×K | 859.23 | Joback Calculated Property |
| Cp,gas | 596.43 | J/mol×K | 894.92 | Joback Calculated Property |
| Cp,gas | 606.48 | J/mol×K | 930.60 | Joback Calculated Property |
Similar Compounds
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Sources
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