- InChI
- InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13-
- InChI Key
- BANLNYYTSYHBAP-SQFISAMPSA-N
- Formula
- C18H30O6
- SMILES
-
CCCCOC(=O)C=C(CC(=O)OCCCC)C(=O
)OCCCC - Molecular Weight1
- 342.43
- CAS
- 7568-58-3
- Other Names
-
- Tributyl aconitate
- Tri-n-butyl aconitate
- 1-Propene-1,2,3-tricarboxylic acid, tris(N.-butyl ester)
- 1,2,3-Propenetricarboxylic acid, tributyl ester
- Tributyl (1z)-1-propene-1,2,3-tricarboxylate
- tributyl prop-1-ene-1,2,3-tricarboxylate
- trans aconitic acid, tributyl ester
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.9803 | Relay (... Calculated Property | |
| ΔfG° | -529.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1240.16 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 49.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.59 | kJ/mol | Relay (... Calculated Property |
| IE | 9.46 | eV | Relay (... Calculated Property |
| log10WS | -4.08 | Relay (... Calculated Property | |
| logPoct/wat | 3.333 | Crippen Calculated Property | |
| McVol | 282.500 | ml/mol | McGowan Calculated Property |
| Pc | 1321.35 | kPa | Joback Calculated Property |
| Tboil | 615.61 | K | Relay (... Calculated Property |
| Tc | 777.21 | K | Relay (... Calculated Property |
| Tfus | 242.81 | K | Relay (... Calculated Property |
| Vc | 1.063 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [875.43; 951.93] | J/mol×K | [844.15; 1038.39] | 
|
| Cp,gas | 875.43 | J/mol×K | 844.15 | Joback Calculated Property |
| Cp,gas | 890.72 | J/mol×K | 876.52 | Joback Calculated Property |
| Cp,gas | 904.98 | J/mol×K | 908.90 | Joback Calculated Property |
| Cp,gas | 918.22 | J/mol×K | 941.27 | Joback Calculated Property |
| Cp,gas | 930.45 | J/mol×K | 973.65 | Joback Calculated Property |
| Cp,gas | 941.68 | J/mol×K | 1006.02 | Joback Calculated Property |
| Cp,gas | 951.93 | J/mol×K | 1038.39 | Joback Calculated Property |
| ΔvapH | 87.40 | kJ/mol | 434.00 | NIST |
Similar Compounds
Find more compounds similar to 1-Propene-1,2,3-tricarboxylic acid, tributyl ester.
Sources
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