- InChI
- InChI=1S/C22H35NO3/c1-4-7-9-10-15-26-22(25)20-14-11-13-19(16-20)21(24)23-17-18(6-3)12-8-5-2/h11,13-14,16,18H,4-10,12,15,17H2,1-3H3,(H,23,24)
- InChI Key
- MYRZZNBEOUZXJV-UHFFFAOYSA-N
- Formula
- C22H35NO3
- SMILES
-
CCCCCCOC(=O)c1cccc(C(O)=NCC(CC
)CCCC)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 | 1.1491 | Relay (1.0) Calculated Property | |
| ΔfG° | -107.43 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -732.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 123.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.945 | Crippen Calculated Property | |
| McVol | 316.070 | ml/mol | McGowan Calculated Property |
| Pc | 1135.20 | kPa | Joback Calculated Property |
| Inp | [2903.00; 2903.00] |
|
|
| Inp | 2903.00 | NIST | |
| Inp | 2903.00 | NIST | |
| Tboil | 673.58 | K | Relay (1.0) Calculated Property |
| Tc | 887.62 | K | Relay (1.0) Calculated Property |
| Tfus | 330.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.137 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-(2-ethylhexyl)-, hexyl 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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