- InChI
- InChI=1S/C21H29NO4/c1-17(2)16-25-20(23)9-7-5-3-4-6-8-10-21(24)26-19-13-11-18(15-22)12-14-19/h11-14,17H,3-10,16H2,1-2H3
- InChI Key
- MJHKKBRQPXNGSC-UHFFFAOYSA-N
- Formula
- C21H29NO4
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc
c(C#N)cc1 - Molecular Weight1
- 359.46
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -108.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -581.71 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 47.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.68 | kJ/mol | Joback Calculated Property |
| log10WS | -5.78 | Crippen Calculated Property | |
| logPoct/wat | 4.784 | Crippen Calculated Property | |
| McVol | 299.250 | ml/mol | McGowan Calculated Property |
| Pc | 1237.22 | kPa | Joback Calculated Property |
| Inp | [2837.00; 2837.00] |
|
|
| Inp | 2837.00 | NIST | |
| Inp | 2837.00 | NIST | |
| Tboil | 965.76 | K | Joback Calculated Property |
| Tc | 1185.59 | K | Joback Calculated Property |
| Tfus | 559.68 | K | Joback Calculated Property |
| Vc | 1.171 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [960.95; 1020.82] | J/mol×K | [965.76; 1185.59] |
|
| Cp,gas | 960.95 | J/mol×K | 965.76 | Joback Calculated Property |
| Cp,gas | 974.05 | J/mol×K | 1002.40 | Joback Calculated Property |
| Cp,gas | 985.86 | J/mol×K | 1039.04 | Joback Calculated Property |
| Cp,gas | 996.41 | J/mol×K | 1075.68 | Joback Calculated Property |
| Cp,gas | 1005.73 | J/mol×K | 1112.32 | Joback Calculated Property |
| Cp,gas | 1013.86 | J/mol×K | 1148.96 | Joback Calculated Property |
| Cp,gas | 1020.82 | J/mol×K | 1185.59 | Joback Calculated Property |
Similar Compounds
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Sources
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