- InChI
- InChI=1S/C18H22O5/c1-18(17(22)23)7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3,(H,20,21)(H,22,23)
- InChI Key
- AFTZJBUXQQADGN-UHFFFAOYSA-N
- Formula
- C18H22O5
- SMILES
-
CC1(C(=O)O)CCC2c3ccc(O)cc3CCC2
C1CC(=O)O - Molecular Weight1
- 318.36
- 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).
- 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° | -406.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -788.88 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.86 | kJ/mol | Joback Calculated Property |
| log10WS | -3.20 | Crippen Calculated Property | |
| logPoct/wat | 3.014 | Crippen Calculated Property | |
| McVol | 239.750 | ml/mol | McGowan Calculated Property |
| Pc | 2823.32 | kPa | Joback Calculated Property |
| Tboil | 1028.54 | K | Joback Calculated Property |
| Tc | 1263.57 | K | Joback Calculated Property |
| Tfus | 709.04 | K | Joback Calculated Property |
| Vc | 0.846 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [861.80; 1001.06] | J/mol×K | [1028.54; 1263.57] | 
|
| Cp,gas | 861.80 | J/mol×K | 1028.54 | Joback Calculated Property |
| Cp,gas | 881.59 | J/mol×K | 1067.71 | Joback Calculated Property |
| Cp,gas | 902.41 | J/mol×K | 1106.88 | Joback Calculated Property |
| Cp,gas | 924.50 | J/mol×K | 1146.05 | Joback Calculated Property |
| Cp,gas | 948.14 | J/mol×K | 1185.22 | Joback Calculated Property |
| Cp,gas | 973.57 | J/mol×K | 1224.40 | Joback Calculated Property |
| Cp,gas | 1001.06 | J/mol×K | 1263.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hydroxy-16,17-secoestra-1,3,5(10)-triene=16,17-dioic acid.
Sources
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