- InChI
- InChI=1S/C29H44O4/c1-3-5-7-9-11-12-13-14-15-17-19-24-33-29(31)27-22-20-21-26(25-27)28(30)32-23-18-16-10-8-6-4-2/h20-22,25H,3-16,18,23-24H2,1-2H3
- InChI Key
- NFCVXSVTYWSRAZ-UHFFFAOYSA-N
- Formula
- C29H44O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1cccc(C(=
O)OCCCCCCCC)c1 - Molecular Weight1
- 456.66
- 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° | 31.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -634.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 73.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.55 | kJ/mol | Joback Calculated Property |
| log10WS | -9.70 | Crippen Calculated Property | |
| logPoct/wat | 7.895 | Crippen Calculated Property | |
| McVol | 401.990 | ml/mol | McGowan Calculated Property |
| Pc | 848.01 | kPa | Joback Calculated Property |
| Inp | [3480.00; 3480.00] |
|
|
| Inp | 3480.00 | NIST | |
| Inp | 3480.00 | NIST | |
| Tboil | 1056.16 | K | Joback Calculated Property |
| Tc | 1295.83 | K | Joback Calculated Property |
| Tfus | 705.95 | K | Joback Calculated Property |
| Vc | 1.562 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1374.73; 1451.03] | J/mol×K | [1056.16; 1295.83] |
|
| Cp,gas | 1374.73 | J/mol×K | 1056.16 | Joback Calculated Property |
| Cp,gas | 1391.64 | J/mol×K | 1096.11 | Joback Calculated Property |
| Cp,gas | 1406.78 | J/mol×K | 1136.05 | Joback Calculated Property |
| Cp,gas | 1420.22 | J/mol×K | 1176.00 | Joback Calculated Property |
| Cp,gas | 1432.02 | J/mol×K | 1215.94 | Joback Calculated Property |
| Cp,gas | 1442.27 | J/mol×K | 1255.89 | Joback Calculated Property |
| Cp,gas | 1451.03 | J/mol×K | 1295.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, octyl tridec-2-ynyl ester.
Sources
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