- InChI
- InChI=1S/C25H44O4/c1-4-7-9-15-19-23(6-3)29-25(27)21-17-14-12-11-13-16-20-24(26)28-22-18-10-8-5-2/h23H,4-8,10-14,16-22H2,1-3H3
- InChI Key
- NBMHTGWWIVEXQD-UHFFFAOYSA-N
- Formula
- C25H44O4
- SMILES
-
CCCC#CCC(CC)OC(=O)CCCCCCCCC(=O
)OCCCCCC - Molecular Weight1
- 408.61
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -107.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -781.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 65.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.32 | kJ/mol | Joback Calculated Property |
| log10WS | -7.92 | Crippen Calculated Property | |
| logPoct/wat | 6.746 | Crippen Calculated Property | |
| McVol | 369.390 | ml/mol | McGowan Calculated Property |
| Pc | 886.83 | kPa | Joback Calculated Property |
| Inp | 2778.00 | NIST | |
| Tboil | 932.54 | K | Joback Calculated Property |
| Tc | 1141.86 | K | Joback Calculated Property |
| Tfus | 606.93 | K | Joback Calculated Property |
| Vc | 1.440 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1227.96; 1321.59] | J/mol×K | [932.54; 1141.86] | 
|
| Cp,gas | 1227.96 | J/mol×K | 932.54 | Joback Calculated Property |
| Cp,gas | 1247.04 | J/mol×K | 967.43 | Joback Calculated Property |
| Cp,gas | 1264.68 | J/mol×K | 1002.31 | Joback Calculated Property |
| Cp,gas | 1280.93 | J/mol×K | 1037.20 | Joback Calculated Property |
| Cp,gas | 1295.80 | J/mol×K | 1072.09 | Joback Calculated Property |
| Cp,gas | 1309.35 | J/mol×K | 1106.98 | Joback Calculated Property |
| Cp,gas | 1321.59 | J/mol×K | 1141.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, hexyl non-5-yn-3-yl ester.
Sources
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