![Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, acetate, [1S-(1«alpha»,5«alpha»,6«beta»)]-](/cid/48-514-8/Bicyclo-3-1-1-hept-2-en-6-ol-2-7-7-trimethyl-acetate-1S-1-alpha-5-alpha-6-beta.png "Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, acetate, [1S-(1«alpha»,5«alpha»,6«beta»)]-")
- InChI
- InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3
- InChI Key
- UASZOTVHPVEMQR-UHFFFAOYSA-N
- Formula
- C12H18O2
- SMILES
- CC(=O)OC1C2CC=C(C)C1C2(C)C
- Molecular Weight1
- 194.27
- CAS
- 50764-55-1
- Other Names
-
- (+)-trans-Chrysanthenyl acetate
- trans-Chrysanthenyl acetate
- Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, acetate, (1S,5R,6R)-
- 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl, acetate, [1S-(1«alpha»,5«alpha»,6«beta»)]-
- trans-Chrisanthenyl acetate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -74.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -375.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.64 | kJ/mol | Joback Calculated Property |
| log10WS | -2.74 | Crippen Calculated Property | |
| logPoct/wat | 2.540 | Crippen Calculated Property | |
| McVol | 161.360 | ml/mol | McGowan Calculated Property |
| Pc | 2405.28 | kPa | Joback Calculated Property |
| Inp | [1237.90; 1242.00] |
|
|
| Inp | 1242.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1237.90 | NIST | |
| Tboil | 563.04 | K | Joback Calculated Property |
| Tc | 773.40 | K | Joback Calculated Property |
| Tfus | 358.22 | K | Joback Calculated Property |
| Vc | 0.620 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [419.92; 511.43] | J/mol×K | [563.04; 773.40] |
|
| Cp,gas | 419.92 | J/mol×K | 563.04 | Joback Calculated Property |
| Cp,gas | 437.32 | J/mol×K | 598.10 | Joback Calculated Property |
| Cp,gas | 453.71 | J/mol×K | 633.16 | Joback Calculated Property |
| Cp,gas | 469.20 | J/mol×K | 668.22 | Joback Calculated Property |
| Cp,gas | 483.90 | J/mol×K | 703.28 | Joback Calculated Property |
| Cp,gas | 497.94 | J/mol×K | 738.34 | Joback Calculated Property |
| Cp,gas | 511.43 | J/mol×K | 773.40 | Joback Calculated Property |
Similar Compounds
Sources
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