- InChI
- InChI=1S/C15H23NO6/c1-5-20-12(17)11(4)15(9-8-10-16,13(18)21-6-2)14(19)22-7-3/h11H,5-9H2,1-4H3
- InChI Key
- SIMLAXQBSRSEKJ-UHFFFAOYSA-N
- Formula
- C15H23NO6
- SMILES
-
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)
C(=O)OCC - Molecular Weight1
- 313.35
- CAS
- 3228-31-7
- 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).
- 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 | 0.7836 | Relay (1.0) Calculated Property | |
| ΔfG° | -492.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1058.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.602 | Crippen Calculated Property | |
| McVol | 245.910 | ml/mol | McGowan Calculated Property |
| Pc | 1577.21 | kPa | Joback Calculated Property |
| Tboil | 595.52 | K | Relay (1.0) Calculated Property |
| Tc | 804.41 | K | Relay (1.0) Calculated Property |
| Tfus | 322.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.866 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [754.40; 810.96] | J/mol×K | [869.88; 1076.75] | 
|
| Cp,gas | 754.40 | J/mol×K | 869.88 | Joback Calculated Property |
| Cp,gas | 766.39 | J/mol×K | 904.36 | Joback Calculated Property |
| Cp,gas | 777.33 | J/mol×K | 938.84 | Joback Calculated Property |
| Cp,gas | 787.25 | J/mol×K | 973.31 | Joback Calculated Property |
| Cp,gas | 796.16 | J/mol×K | 1007.79 | Joback Calculated Property |
| Cp,gas | 804.06 | J/mol×K | 1042.27 | Joback Calculated Property |
| Cp,gas | 810.96 | J/mol×K | 1076.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Cyano-2,3,3-pentanetricarboxylic acid, triethyl ester.
Sources
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