- InChI
- InChI=1S/C22H35NO3/c1-5-7-11-18(6-2)16-23-21(24)19-12-8-13-20(15-19)22(25)26-14-9-10-17(3)4/h8,12-13,15,17-18H,5-7,9-11,14,16H2,1-4H3,(H,23,24)
- InChI Key
- AMNCMIOTLHVHSW-UHFFFAOYSA-N
- Formula
- C22H35NO3
- SMILES
-
CCCCC(CC)CN=C(O)c1cccc(C(=O)OC
CCC(C)C)c1 - Molecular Weight1
- 361.52
- 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 | 1.1110 | Relay (1.0) Calculated Property | |
| ΔfG° | -111.71 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -747.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 120.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.801 | Crippen Calculated Property | |
| McVol | 316.070 | ml/mol | McGowan Calculated Property |
| Pc | 1141.34 | kPa | Joback Calculated Property |
| Inp | [2853.00; 2853.00] |
|
|
| Inp | 2853.00 | NIST | |
| Inp | 2853.00 | NIST | |
| Tboil | 673.93 | K | Relay (1.0) Calculated Property |
| Tc | 882.50 | K | Relay (1.0) Calculated Property |
| Tfus | 339.62 | K | Relay (1.0) Calculated Property |
| Vc | 1.130 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-(2-ethylhexyl)-, isohexyl 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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