- InChI
- InChI=1S/C25H36O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-29-25(27)23-18-16-17-22(21-23)24(26)28-19-6-4-2/h16-18,21H,3-13,19-20H2,1-2H3
- InChI Key
- PJAQXSDDEBOQPI-UHFFFAOYSA-N
- Formula
- C25H36O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1cccc(C(=
O)OCCCC)c1 - Molecular Weight1
- 400.55
- 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° | -2.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -551.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 62.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.65 | kJ/mol | Joback Calculated Property |
| log10WS | -8.03 | Crippen Calculated Property | |
| logPoct/wat | 6.335 | Crippen Calculated Property | |
| McVol | 345.630 | ml/mol | McGowan Calculated Property |
| Pc | 1074.98 | kPa | Joback Calculated Property |
| Inp | [3081.00; 3081.00] |
|
|
| Inp | 3081.00 | NIST | |
| Inp | 3081.00 | NIST | |
| Tboil | 964.64 | K | Joback Calculated Property |
| Tc | 1182.62 | K | Joback Calculated Property |
| Tfus | 660.87 | K | Joback Calculated Property |
| Vc | 1.337 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1125.74; 1202.13] | J/mol×K | [964.64; 1182.62] |
|
| Cp,gas | 1125.74 | J/mol×K | 964.64 | Joback Calculated Property |
| Cp,gas | 1141.87 | J/mol×K | 1000.97 | Joback Calculated Property |
| Cp,gas | 1156.58 | J/mol×K | 1037.30 | Joback Calculated Property |
| Cp,gas | 1169.92 | J/mol×K | 1073.63 | Joback Calculated Property |
| Cp,gas | 1181.93 | J/mol×K | 1109.96 | Joback Calculated Property |
| Cp,gas | 1192.66 | J/mol×K | 1146.29 | Joback Calculated Property |
| Cp,gas | 1202.13 | J/mol×K | 1182.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, butyl tridec-2-ynyl ester.
Sources
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