- InChI
- InChI=1S/C15H17NO5/c1-2-3-8-20-14(17)10-19-11-15(18)21-13-6-4-12(9-16)5-7-13/h4-7H,2-3,8,10-11H2,1H3
- InChI Key
- KHDUPPSQPOBQGB-UHFFFAOYSA-N
- Formula
- C15H17NO5
- SMILES
-
CCCCOC(=O)COCC(=O)Oc1ccc(C#N)c
c1 - Molecular Weight1
- 291.30
- 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 | 0.8747 | Relay (1.0) Calculated Property | |
| ΔfG° | -261.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -692.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.824 | Crippen Calculated Property | |
| McVol | 220.580 | ml/mol | McGowan Calculated Property |
| Pc | 1903.58 | kPa | Joback Calculated Property |
| Inp | [2803.00; 2803.00] |
|
|
| Inp | 2803.00 | NIST | |
| Inp | 2803.00 | NIST | |
| Tboil | 644.05 | K | Relay (1.0) Calculated Property |
| Tc | 850.66 | K | Relay (1.0) Calculated Property |
| Tfus | 313.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.810 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [641.70; 693.58] | J/mol×K | [851.34; 1066.61] |
|
| Cp,gas | 641.70 | J/mol×K | 851.34 | Joback Calculated Property |
| Cp,gas | 653.01 | J/mol×K | 887.22 | Joback Calculated Property |
| Cp,gas | 663.26 | J/mol×K | 923.10 | Joback Calculated Property |
| Cp,gas | 672.45 | J/mol×K | 958.97 | Joback Calculated Property |
| Cp,gas | 680.57 | J/mol×K | 994.85 | Joback Calculated Property |
| Cp,gas | 687.61 | J/mol×K | 1030.73 | Joback Calculated Property |
| Cp,gas | 693.58 | J/mol×K | 1066.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diglycolic acid, butyl 4-cyanophenyl ester.
Sources
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