- InChI
- InChI=1S/C14H19NO3/c1-3-5-9-15-13(16)11-7-6-8-12(10-11)14(17)18-4-2/h6-8,10H,3-5,9H2,1-2H3,(H,15,16)
- InChI Key
- KKYYJMYZFYAQOZ-UHFFFAOYSA-N
- Formula
- C14H19NO3
- SMILES
- CCCCNC(=O)c1cccc(C(=O)OCC)c1
- Molecular Weight1
- 249.31
- 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 | 0.7791 | Relay (1.0) Calculated Property | |
| ΔfG° | -103.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -551.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.393 | Crippen Calculated Property | |
| McVol | 203.350 | ml/mol | McGowan Calculated Property |
| Pc | 2216.62 | kPa | Joback Calculated Property |
| Inp | [2169.00; 2169.00] |
|
|
| Inp | 2169.00 | NIST | |
| Inp | 2169.00 | NIST | |
| Tboil | 604.25 | K | Relay (1.0) Calculated Property |
| Tc | 818.90 | K | Relay (1.0) Calculated Property |
| Tfus | 316.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.747 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [567.10; 638.43] | J/mol×K | [731.71; 939.56] |
|
| Cp,gas | 567.10 | J/mol×K | 731.71 | Joback Calculated Property |
| Cp,gas | 581.23 | J/mol×K | 766.35 | Joback Calculated Property |
| Cp,gas | 594.43 | J/mol×K | 800.99 | Joback Calculated Property |
| Cp,gas | 606.73 | J/mol×K | 835.63 | Joback Calculated Property |
| Cp,gas | 618.15 | J/mol×K | 870.28 | Joback Calculated Property |
| Cp,gas | 628.71 | J/mol×K | 904.92 | Joback Calculated Property |
| Cp,gas | 638.43 | J/mol×K | 939.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-butyl-, ethyl ester.
Sources
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