- InChI
- InChI=1S/C29H48O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h21,23-26H,4-20H2,1-3H3/t21-,23?,24?,25?,26-,28-,29-/m1/s1
- InChI Key
- NSSACAVBNVEUOR-YTAJMAMFSA-N
- Formula
- C29H48O3
- SMILES
-
CCCCCCCCCC(=O)OC1CCC2C3CCC4CC(
=O)CCC4(C)C3CCC12C - Molecular Weight1
- 444.69
- 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° | -14.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -794.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.83 | kJ/mol | Joback Calculated Property |
| log10WS | -8.35 | Crippen Calculated Property | |
| logPoct/wat | 7.651 | Crippen Calculated Property | |
| McVol | 385.040 | ml/mol | McGowan Calculated Property |
| Pc | 926.68 | kPa | Joback Calculated Property |
| Inp | 3526.54 | NIST | |
| Tboil | 1041.81 | K | Joback Calculated Property |
| Tc | 1278.84 | K | Joback Calculated Property |
| Tfus | 646.21 | K | Joback Calculated Property |
| Vc | 1.472 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1520.32; 1743.61] | J/mol×K | [1041.81; 1278.84] | 
|
| Cp,gas | 1520.32 | J/mol×K | 1041.81 | Joback Calculated Property |
| Cp,gas | 1554.50 | J/mol×K | 1081.31 | Joback Calculated Property |
| Cp,gas | 1589.45 | J/mol×K | 1120.82 | Joback Calculated Property |
| Cp,gas | 1625.49 | J/mol×K | 1160.32 | Joback Calculated Property |
| Cp,gas | 1662.97 | J/mol×K | 1199.83 | Joback Calculated Property |
| Cp,gas | 1702.23 | J/mol×K | 1239.33 | Joback Calculated Property |
| Cp,gas | 1743.61 | J/mol×K | 1278.84 | Joback Calculated Property |
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Sources
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