- InChI
- InChI=1S/C23H32O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h9,13,18-21H,5-8,10-12H2,1-4H3/t18?,19?,20?,21-,22-,23-/m1/s1
- InChI Key
- BHBZEDXYAXMCOT-IYEFYMBESA-N
- Formula
- C23H32O4
- SMILES
-
CC(=O)OC1=CCC2(C)C(=C1)CCC1C2C
CC2(C)C(OC(C)=O)CCC12 - Molecular Weight1
- 372.50
- 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 | 0.6173 | Relay (... Calculated Property | |
| ΔfG° | -128.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -774.07 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 34.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.38 | kJ/mol | Relay (... Calculated Property |
| IE | 8.03 | eV | Relay (... Calculated Property |
| log10WS | -5.24 | Relay (... Calculated Property | |
| logPoct/wat | 4.938 | Crippen Calculated Property | |
| McVol | 297.770 | ml/mol | McGowan Calculated Property |
| Pc | 1453.46 | kPa | Joback Calculated Property |
| Inp | [2726.00; 2726.00] |
|
|
| Inp | 2726.00 | NIST | |
| Inp | 2726.00 | NIST | |
| Tboil | 647.14 | K | Relay (... Calculated Property |
| Tc | 936.76 | K | Relay (... Calculated Property |
| Tfus | 391.94 | K | Relay (... Calculated Property |
| Vc | 1.058 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1058.60; 1229.22] | J/mol×K | [925.95; 1163.28] |
|
| Cp,gas | 1058.60 | J/mol×K | 925.95 | Joback Calculated Property |
| Cp,gas | 1084.86 | J/mol×K | 965.50 | Joback Calculated Property |
| Cp,gas | 1111.55 | J/mol×K | 1005.06 | Joback Calculated Property |
| Cp,gas | 1139.00 | J/mol×K | 1044.61 | Joback Calculated Property |
| Cp,gas | 1167.55 | J/mol×K | 1084.17 | Joback Calculated Property |
| Cp,gas | 1197.51 | J/mol×K | 1123.72 | Joback Calculated Property |
| Cp,gas | 1229.22 | J/mol×K | 1163.28 | Joback Calculated Property |
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Sources
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