- InChI
- InChI=1S/C19H21NO3/c1-3-4-11-23-19(22)16-9-6-8-15(13-16)18(21)20-17-10-5-7-14(2)12-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,21)
- InChI Key
- SLFOTELQRXSPKH-UHFFFAOYSA-N
- Formula
- C19H21NO3
- SMILES
-
CCCCOC(=O)c1cccc(C(O)=Nc2cccc(
C)c2)c1 - Molecular Weight1
- 311.37
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 1.0003 | Relay (1.0) Calculated Property | |
| ΔfG° | -53.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -422.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 118.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.588 | Crippen Calculated Property | |
| McVol | 250.040 | ml/mol | McGowan Calculated Property |
| Pc | 1777.34 | kPa | Joback Calculated Property |
| Inp | [2852.00; 2852.00] |
|
|
| Inp | 2852.00 | NIST | |
| Inp | 2852.00 | NIST | |
| Tboil | 670.01 | K | Relay (1.0) Calculated Property |
| Tc | 935.52 | K | Relay (1.0) Calculated Property |
| Tfus | 379.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.903 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-(3-methylphenyl)-, butyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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