- InChI
- InChI=1S/C19H21NO3/c1-13(2)12-23-19(22)16-8-5-7-15(11-16)18(21)20-17-9-4-6-14(3)10-17/h4-11,13H,12H2,1-3H3,(H,20,21)
- InChI Key
- OJYCLADVRIHJAK-UHFFFAOYSA-N
- Formula
- C19H21NO3
- SMILES
-
Cc1cccc(N=C(O)c2cccc(C(=O)OCC(
C)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 | 0.9600 | Relay (1.0) Calculated Property | |
| ΔfG° | -58.32 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -439.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 115.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.444 | Crippen Calculated Property | |
| McVol | 250.040 | ml/mol | McGowan Calculated Property |
| Pc | 1789.39 | kPa | Joback Calculated Property |
| Inp | [2797.00; 2797.00] |
|
|
| Inp | 2797.00 | NIST | |
| Inp | 2797.00 | NIST | |
| Tboil | 670.41 | K | Relay (1.0) Calculated Property |
| Tc | 934.13 | K | Relay (1.0) Calculated Property |
| Tfus | 398.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.899 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-(3-methylphenyl)-, isobutyl 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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