- InChI
- InChI=1S/C22H32O4/c1-5-6-14-25-21(23)19-11-8-12-20(16-19)22(24)26-15-13-18(4)10-7-9-17(2)3/h8-9,11-12,16,18H,5-7,10,13-15H2,1-4H3
- InChI Key
- NNFZFKXSYYBMLW-UHFFFAOYSA-N
- Formula
- C22H32O4
- SMILES
-
CCCCOC(=O)c1cccc(C(=O)OCCC(C)C
CC=C(C)C)c1 - Molecular Weight1
- 360.49
- 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 | 0.9453 | Relay (1.0) Calculated Property | |
| ΔfG° | -161.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -814.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.573 | Crippen Calculated Property | |
| McVol | 307.660 | ml/mol | McGowan Calculated Property |
| Pc | 1225.12 | kPa | Joback Calculated Property |
| Inp | 2587.00 | NIST | |
| Tboil | 653.68 | K | Relay (1.0) Calculated Property |
| Tc | 844.74 | K | Relay (1.0) Calculated Property |
| Tfus | 267.55 | K | Relay (1.0) Calculated Property |
| Vc | 1.110 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [970.14; 1051.10] | J/mol×K | [890.60; 1099.35] | 
|
| Cp,gas | 970.14 | J/mol×K | 890.60 | Joback Calculated Property |
| Cp,gas | 986.45 | J/mol×K | 925.39 | Joback Calculated Property |
| Cp,gas | 1001.58 | J/mol×K | 960.18 | Joback Calculated Property |
| Cp,gas | 1015.56 | J/mol×K | 994.98 | Joback Calculated Property |
| Cp,gas | 1028.45 | J/mol×K | 1029.77 | Joback Calculated Property |
| Cp,gas | 1040.28 | J/mol×K | 1064.56 | Joback Calculated Property |
| Cp,gas | 1051.10 | J/mol×K | 1099.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, butyl 3,7-dimethyloct-6-enyl ester.
Sources
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