![2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, [3R-(3«alpha»,5a«alpha»,9«alpha»,9a«alpha»)]-](/cid/42-826-8/2H-3-9a-Methano-1-benzoxepin-octahydro-2-2-5a-9-tetramethyl-3R-3-alpha-5a-alpha-9-alpha-9a-alpha.png "2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, [3R-(3«alpha»,5a«alpha»,9«alpha»,9a«alpha»)]-")
- InChI
- InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15?/m1/s1
- InChI Key
- HVAVUZLEYSAYGE-XQKBIRTKSA-N
- Formula
- C15H26O
- SMILES
- CC1CCCC2(C)CCC3CC12OC3(C)C
- Molecular Weight1
- 222.37
- CAS
- 5956-09-2
- Other Names
-
- (3R,5aS,9R,9aS)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepine
- Dihydro-«beta»-agarofuran
- «beta»-Agarofuran, dihydro-
- 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-
- «beta»-Dihydroagarofuran
- Dihydroagarofuran
- trans-Dihydroagarofuran
- Deoxybaimuxino
- 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, (3R,5aS,9R,9aS)-
- «beta»-Dihydroagarofurane
- Dihydro-«beta»-agarofurane
- 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.
- I : 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 | 0.3754 | Relay (... Calculated Property | |
| ΔfG° | 103.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -314.10 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 13.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.50 | kJ/mol | Relay (... Calculated Property |
| IE | 8.12 | eV | Relay (... Calculated Property |
| log10WS | -3.91 | Relay (... Calculated Property | |
| logPoct/wat | 4.160 | Crippen Calculated Property | |
| McVol | 195.500 | ml/mol | McGowan Calculated Property |
| Pc | 2197.95 | kPa | Joback Calculated Property |
| Inp | [1475.00; 1504.00] |
|
|
| Inp | 1495.00 | NIST | |
| Inp | 1479.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1475.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1475.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1504.00 | NIST | |
| Inp | 1493.00 | NIST | |
| I | [1704.00; 1737.00] |
|
|
| I | 1704.00 | NIST | |
| I | 1710.00 | NIST | |
| I | 1706.00 | NIST | |
| I | 1737.00 | NIST | |
| Tboil | 538.00 | K | Relay (... Calculated Property |
| Tc | 780.44 | K | Relay (... Calculated Property |
| Tfus | 351.87 | K | Relay (... Calculated Property |
| Vc | 0.720 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [558.99; 689.92] | J/mol×K | [593.96; 830.88] |
|
| Cp,gas | 558.99 | J/mol×K | 593.96 | Joback Calculated Property |
| Cp,gas | 583.21 | J/mol×K | 633.45 | Joback Calculated Property |
| Cp,gas | 605.88 | J/mol×K | 672.93 | Joback Calculated Property |
| Cp,gas | 627.44 | J/mol×K | 712.42 | Joback Calculated Property |
| Cp,gas | 648.34 | J/mol×K | 751.91 | Joback Calculated Property |
| Cp,gas | 669.02 | J/mol×K | 791.40 | Joback Calculated Property |
| Cp,gas | 689.92 | J/mol×K | 830.88 | Joback Calculated Property |
Similar Compounds
Sources
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