- InChI
- InChI=1S/C21H26O4/c1-2-24-19(22)17-4-3-5-18(9-17)20(23)25-13-21-10-14-6-15(11-21)8-16(7-14)12-21/h3-5,9,14-16H,2,6-8,10-13H2,1H3
- InChI Key
- HPTPOGNGLYNXJS-UHFFFAOYSA-N
- Formula
- C21H26O4
- SMILES
-
CCOC(=O)c1cccc(C(=O)OCC23CC4CC
(CC(C4)C2)C3)c1 - Molecular Weight1
- 342.43
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.7955 | Relay (1.0) Calculated Property | |
| ΔfG° | -82.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -786.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.237 | Crippen Calculated Property | |
| McVol | 265.290 | ml/mol | McGowan Calculated Property |
| Pc | 1737.56 | kPa | Joback Calculated Property |
| Inp | 2802.00 | NIST | |
| Tboil | 688.64 | K | Relay (1.0) Calculated Property |
| Tc | 951.44 | K | Relay (1.0) Calculated Property |
| Tfus | 429.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.990 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [892.11; 1011.79] | J/mol×K | [884.18; 1116.97] | 
|
| Cp,gas | 892.11 | J/mol×K | 884.18 | Joback Calculated Property |
| Cp,gas | 912.18 | J/mol×K | 922.98 | Joback Calculated Property |
| Cp,gas | 931.89 | J/mol×K | 961.78 | Joback Calculated Property |
| Cp,gas | 951.48 | J/mol×K | 1000.57 | Joback Calculated Property |
| Cp,gas | 971.18 | J/mol×K | 1039.37 | Joback Calculated Property |
| Cp,gas | 991.20 | J/mol×K | 1078.17 | Joback Calculated Property |
| Cp,gas | 1011.79 | J/mol×K | 1116.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 1-adamantylmethyl ethyl ester.
Sources
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