- InChI
- InChI=1S/C21H31NO6/c1-2-15-27-20(23)12-7-5-3-4-6-8-13-21(24)28-16-14-18-10-9-11-19(17-18)22(25)26/h9-11,17H,2-8,12-16H2,1H3
- InChI Key
- ODMWTVKKTOCWPD-UHFFFAOYSA-N
- Formula
- C21H31NO6
- SMILES
-
CCCOC(=O)CCCCCCCCC(=O)OCCc1ccc
c([N+](=O)[O-])c1 - Molecular Weight1
- 393.47
- 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 | 1.1531 | Relay (1.0) Calculated Property | |
| ΔfG° | -203.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -845.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 60.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 120.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.755 | Crippen Calculated Property | |
| McVol | 315.290 | ml/mol | McGowan Calculated Property |
| Pc | 1262.85 | kPa | Joback Calculated Property |
| Inp | [3004.00; 3004.00] |
|
|
| Inp | 3004.00 | NIST | |
| Inp | 3004.00 | NIST | |
| Tboil | 674.51 | K | Relay (1.0) Calculated Property |
| Tc | 900.26 | K | Relay (1.0) Calculated Property |
| Tfus | 304.34 | K | Relay (1.0) Calculated Property |
| Vc | 1.164 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1048.19; 1104.09] | J/mol×K | [1015.96; 1244.92] |
|
| Cp,gas | 1048.19 | J/mol×K | 1015.96 | Joback Calculated Property |
| Cp,gas | 1060.90 | J/mol×K | 1054.12 | Joback Calculated Property |
| Cp,gas | 1072.19 | J/mol×K | 1092.28 | Joback Calculated Property |
| Cp,gas | 1082.12 | J/mol×K | 1130.44 | Joback Calculated Property |
| Cp,gas | 1090.71 | J/mol×K | 1168.60 | Joback Calculated Property |
| Cp,gas | 1098.02 | J/mol×K | 1206.76 | Joback Calculated Property |
| Cp,gas | 1104.09 | J/mol×K | 1244.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 2-(3-nitrophenyl)ethyl propyl ester.
Sources
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