- InChI
- InChI=1S/C18H22O4/c1-5-8-16(6-2)22-18(20)15-10-7-9-14(11-15)17(19)21-12-13(3)4/h7,9-11,13,16H,6,12H2,1-4H3
- InChI Key
- MTVZROXWOUNCBB-UHFFFAOYSA-N
- Formula
- C18H22O4
- SMILES
-
CC#CC(CC)OC(=O)c1cccc(C(=O)OCC
(C)C)c1 - Molecular Weight1
- 302.36
- 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 | 0.7346 | Relay (1.0) Calculated Property | |
| ΔfG° | -66.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -546.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.458 | Crippen Calculated Property | |
| McVol | 247.000 | ml/mol | McGowan Calculated Property |
| Pc | 1792.42 | kPa | Joback Calculated Property |
| Inp | [2235.00; 2235.00] |
|
|
| Inp | 2235.00 | NIST | |
| Inp | 2235.00 | NIST | |
| Tboil | 611.52 | K | Relay (1.0) Calculated Property |
| Tc | 815.28 | K | Relay (1.0) Calculated Property |
| Tfus | 313.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.881 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [712.44; 787.76] | J/mol×K | [803.60; 1024.70] |
|
| Cp,gas | 712.44 | J/mol×K | 803.60 | Joback Calculated Property |
| Cp,gas | 727.92 | J/mol×K | 840.45 | Joback Calculated Property |
| Cp,gas | 742.20 | J/mol×K | 877.30 | Joback Calculated Property |
| Cp,gas | 755.31 | J/mol×K | 914.15 | Joback Calculated Property |
| Cp,gas | 767.27 | J/mol×K | 951.00 | Joback Calculated Property |
| Cp,gas | 778.08 | J/mol×K | 987.85 | Joback Calculated Property |
| Cp,gas | 787.76 | J/mol×K | 1024.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, hex-4-yn-3-yl isobutyl ester.
Sources
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