- InChI
- InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m1/s1
- InChI Key
- GYUZHTWCNKINPY-YPMHNXCESA-N
- Formula
- C13H22O
- SMILES
- CC1=CCCC(C)(C)C12CCC(C)O2
- Molecular Weight1
- 194.31
- Other Names
-
- trans-theaspirane
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | 47.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -266.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.90 | kJ/mol | Joback Calculated Property |
| log10WS | -3.98 | Crippen Calculated Property | |
| logPoct/wat | 3.690 | Crippen Calculated Property | |
| McVol | 173.880 | ml/mol | McGowan Calculated Property |
| Pc | 2410.00 | kPa | Joback Calculated Property |
| Inp | [1303.00; 1375.00] |
|
|
| Inp | 1375.00 | NIST | |
| Inp | 1303.00 | NIST | |
| Inp | 1375.00 | NIST | |
| I | [1491.00; 1543.00] |
|
|
| I | 1543.00 | NIST | |
| I | 1491.00 | NIST | |
| I | 1498.00 | NIST | |
| I | 1491.00 | NIST | |
| I | 1498.00 | NIST | |
| I | 1516.00 | NIST | |
| I | 1516.00 | NIST | |
| I | 1516.00 | NIST | |
| I | 1543.00 | NIST | |
| I | 1516.00 | NIST | |
| Tboil | 554.30 | K | Joback Calculated Property |
| Tc | 785.37 | K | Joback Calculated Property |
| Tfus | 341.48 | K | Joback Calculated Property |
| Vc | 0.647 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.24; 564.75] | J/mol×K | [554.30; 785.37] |
|
| Cp,gas | 451.24 | J/mol×K | 554.30 | Joback Calculated Property |
| Cp,gas | 473.01 | J/mol×K | 592.81 | Joback Calculated Property |
| Cp,gas | 493.29 | J/mol×K | 631.32 | Joback Calculated Property |
| Cp,gas | 512.34 | J/mol×K | 669.83 | Joback Calculated Property |
| Cp,gas | 530.43 | J/mol×K | 708.35 | Joback Calculated Property |
| Cp,gas | 547.81 | J/mol×K | 746.86 | Joback Calculated Property |
| Cp,gas | 564.75 | J/mol×K | 785.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-Theaspirane.
Sources
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