- InChI
- InChI=1S/C21H28N2O7/c1-13(24)23(21(4,5)6)11-18(30-15(3)26)12-28-20-16(10-22)8-17(29-14(2)25)9-19(20)27-7/h8-9,18H,11-12H2,1-7H3
- InChI Key
- XKPFLPMKDIAQKQ-UHFFFAOYSA-N
- Formula
- C21H28N2O7
- SMILES
-
COc1cc(OC(C)=O)cc(C#N)c1OCC(CN
(C(C)=O)C(C)(C)C)OC(C)=O - Molecular Weight1
- 420.46
- 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 | 1.0244 | Relay (1.0) Calculated Property | |
| ΔfG° | -352.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1079.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 115.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.450 | Crippen Calculated Property | |
| McVol | 322.540 | ml/mol | McGowan Calculated Property |
| Pc | 1251.26 | kPa | Joback Calculated Property |
| Inp | 2480.00 | NIST | |
| Tboil | 681.68 | K | Relay (1.0) Calculated Property |
| Tc | 918.34 | K | Relay (1.0) Calculated Property |
| Tfus | 369.73 | K | Relay (1.0) Calculated Property |
| Vc | 1.168 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1055.63; 1079.30] | J/mol×K | [1083.64; 1326.68] | 
|
| Cp,gas | 1055.63 | J/mol×K | 1083.64 | Joback Calculated Property |
| Cp,gas | 1063.95 | J/mol×K | 1124.15 | Joback Calculated Property |
| Cp,gas | 1070.45 | J/mol×K | 1164.65 | Joback Calculated Property |
| Cp,gas | 1075.17 | J/mol×K | 1205.16 | Joback Calculated Property |
| Cp,gas | 1078.11 | J/mol×K | 1245.67 | Joback Calculated Property |
| Cp,gas | 1079.30 | J/mol×K | 1286.18 | Joback Calculated Property |
| Cp,gas | 1078.75 | J/mol×K | 1326.68 | Joback Calculated Property |
Similar Compounds
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Sources
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