- InChI
- InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12+,13?,15+/m1/s1
- InChI Key
- XXEZIFFYVUWPSP-GUAOBCALSA-N
- Formula
- C15H24O
- SMILES
- C=C1CCC23CC1C(C)(C)C2C(O)CC3C
- Molecular Weight1
- 220.35
- 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 | 0.4591 | Relay (1.0) Calculated Property | |
| ΔfG° | 115.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -217.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.386 | Crippen Calculated Property | |
| McVol | 191.200 | ml/mol | McGowan Calculated Property |
| Pc | 2233.41 | kPa | Joback Calculated Property |
| Inp | [1595.00; 1616.00] |
|
|
| Inp | 1616.00 | NIST | |
| Inp | 1595.00 | NIST | |
| Inp | 1600.00 | NIST | |
| Inp | 1597.00 | NIST | |
| Inp | 1600.00 | NIST | |
| I | [2100.00; 2149.00] |
|
|
| I | 2149.00 | NIST | |
| I | 2100.00 | NIST | |
| I | 2149.00 | NIST | |
| Tboil | 567.97 | K | Relay (1.0) Calculated Property |
| Tc | 811.24 | K | Relay (1.0) Calculated Property |
| Tfus | 396.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.659 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [575.53; 681.62] | J/mol×K | [649.17; 856.86] |
|
| Cp,gas | 575.53 | J/mol×K | 649.17 | Joback Calculated Property |
| Cp,gas | 594.60 | J/mol×K | 683.79 | Joback Calculated Property |
| Cp,gas | 612.82 | J/mol×K | 718.40 | Joback Calculated Property |
| Cp,gas | 630.40 | J/mol×K | 753.02 | Joback Calculated Property |
| Cp,gas | 647.59 | J/mol×K | 787.63 | Joback Calculated Property |
| Cp,gas | 664.58 | J/mol×K | 822.25 | Joback Calculated Property |
| Cp,gas | 681.62 | J/mol×K | 856.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Biotol.
Sources
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