![Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3R-(3«alpha»,3a«beta»,5a«alpha»,9b«alpha»)]-](/cid/44-324-3/Naphtho-1-2-b-furan-2-8-3H-4H-dione-3a-5-5a-9b-tetrahydro-3-5a-9-trimethyl-3R-3-alpha-3a-beta-5a-alpha-9b-alpha.png "Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3R-(3«alpha»,3a«beta»,5a«alpha»,9b«alpha»)]-")
- InChI
- InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1
- InChI Key
- XJHDMGJURBVLLE-OMSPQPPYSA-N
- Formula
- C15H18O3
- SMILES
-
CC1=C2C3OC(=O)C(C)C3CCC2(C)C=C
C1=O - Molecular Weight1
- 246.30
- CAS
- 481-07-2
- Other Names
-
- Eudesma-1,4-dien-12-oic acid, 6«alpha»-hydroxy-3-oxo-, «gamma»-lactone, (11R)-
- «beta»-Santonin
- «beta»-Santonin-[3R-(3«alpha»,3a«beta»,5a«alpha»,9b«alpha»)]- 3a,5,5a,9b-tetrahydro- 3,5a,9-trimethylnaphthalene
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase 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).
- 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 | 0.4311 | Relay (... Calculated Property | |
| ΔcH°solid | -7887.80 ± 1.80 | kJ/mol | NIST |
| ΔfG° | -94.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -446.99 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | -587.30 ± 1.80 | kJ/mol | NIST |
| ΔfusH° | 24.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.66 | kJ/mol | Relay (... Calculated Property |
| IE | 8.81 | eV | Relay (... Calculated Property |
| log10WS | -3.10 | Relay (... Calculated Property | |
| logPoct/wat | 2.420 | Crippen Calculated Property | |
| McVol | 190.040 | ml/mol | McGowan Calculated Property |
| Pc | 2372.59 | kPa | Joback Calculated Property |
| Tboil | 578.19 | K | Relay (... Calculated Property |
| Tc | 840.58 | K | Relay (... Calculated Property |
| Tfus | 396.61 | K | Relay (... Calculated Property |
| Vc | 0.668 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [593.98; 703.26] | J/mol×K | [746.34; 1001.68] | 
|
| Cp,gas | 593.98 | J/mol×K | 746.34 | Joback Calculated Property |
| Cp,gas | 614.21 | J/mol×K | 788.90 | Joback Calculated Property |
| Cp,gas | 633.42 | J/mol×K | 831.45 | Joback Calculated Property |
| Cp,gas | 651.77 | J/mol×K | 874.01 | Joback Calculated Property |
| Cp,gas | 669.43 | J/mol×K | 916.57 | Joback Calculated Property |
| Cp,gas | 686.54 | J/mol×K | 959.12 | Joback Calculated Property |
| Cp,gas | 703.26 | J/mol×K | 1001.68 | Joback Calculated Property |
Similar Compounds
Sources
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