- InChI
- InChI=1S/C21H29NO4/c1-2-3-16-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-14-12-18(17-22)13-15-19/h12-15H,2-11,16H2,1H3
- InChI Key
- KSTMNESTIFNQNS-UHFFFAOYSA-N
- Formula
- C21H29NO4
- SMILES
-
CCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(
C#N)cc1 - Molecular Weight1
- 359.46
- 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 | 1.0659 | Relay (1.0) Calculated Property | |
| ΔfG° | -105.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -702.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.928 | Crippen Calculated Property | |
| McVol | 299.250 | ml/mol | McGowan Calculated Property |
| Pc | 1230.28 | kPa | Joback Calculated Property |
| Inp | [2885.00; 2885.00] |
|
|
| Inp | 2885.00 | NIST | |
| Inp | 2885.00 | NIST | |
| Tboil | 671.88 | K | Relay (1.0) Calculated Property |
| Tc | 887.64 | K | Relay (1.0) Calculated Property |
| Tfus | 319.68 | K | Relay (1.0) Calculated Property |
| Vc | 1.117 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [960.51; 1020.74] | J/mol×K | [966.20; 1185.21] |
|
| Cp,gas | 960.51 | J/mol×K | 966.20 | Joback Calculated Property |
| Cp,gas | 973.62 | J/mol×K | 1002.70 | Joback Calculated Property |
| Cp,gas | 985.45 | J/mol×K | 1039.20 | Joback Calculated Property |
| Cp,gas | 996.05 | J/mol×K | 1075.70 | Joback Calculated Property |
| Cp,gas | 1005.45 | J/mol×K | 1112.21 | Joback Calculated Property |
| Cp,gas | 1013.67 | J/mol×K | 1148.71 | Joback Calculated Property |
| Cp,gas | 1020.74 | J/mol×K | 1185.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, butyl 4-cyanophenyl ester.
Sources
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