- InChI
- InChI=1S/C21H36O7/c1-4-20(3)27-18-16-25-14-12-23-10-8-6-7-9-11-24-13-15-26-17-19-28-21(22)5-2/h4-5H,1-3,6-19H2
- InChI Key
- LUEDFVLPSDHLMG-UHFFFAOYSA-N
- Formula
- C21H36O7
- SMILES
-
C=CC(=C)OCCOCCOCCCCCCOCCOCCOC(
=O)C=C - Molecular Weight1
- 400.51
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1123.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.79 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.059 | Crippen Calculated Property | |
| McVol | 330.640 | ml/mol | McGowan Calculated Property |
| Pc | 987.02 | kPa | Joback Calculated Property |
| Inp | [2668.00; 2668.00] |
|
|
| Inp | 2668.00 | NIST | |
| Inp | 2668.00 | NIST | |
| Tboil | 674.20 | K | Relay (1.0) Calculated Property |
| Tc | 831.24 | K | Relay (1.0) Calculated Property |
| Tfus | 252.07 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [515.05; 1117.54] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.28044e+02 | |||
| Coefficient B | 1.56790e+00 | |||
| Coefficient C | -5.40000e-04 | |||
| Coefficient D | -3.84000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 515.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 613.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 704.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 787.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 862.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 930.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 989.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1040.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1083.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1117.54 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,6-Hexanediol, tetra-ethoxylated, diacrylate.
Sources
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