- InChI
- InChI=1S/C21H34O3/c1-15(2)21-11-10-16(3)8-7-9-17(4)14-19(23-18(5)22)20(6,24-21)12-13-21/h9-10,15,19H,7-8,11-14H2,1-6H3/b16-10-,17-9+/t19-,20-,21-/m1/s1
- InChI Key
- ILTBJIPOZQCQDI-VTMQPUDVSA-N
- Formula
- C21H34O3
- SMILES
-
CC(=O)OC1CC(C)=CCCC(C)=CCC2(C(
C)C)CCC1(C)O2 - Molecular Weight1
- 334.49
- CAS
- 34701-53-6
- 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.
- 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 | 0.4956 | Relay (1.0) Calculated Property | |
| ΔfG° | -149.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -702.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.349 | Crippen Calculated Property | |
| McVol | 289.740 | ml/mol | McGowan Calculated Property |
| Pc | 1445.73 | kPa | Joback Calculated Property |
| Inp | [2122.00; 2189.00] |
|
|
| Inp | 2122.00 | NIST | |
| Inp | 2189.00 | NIST | |
| Inp | 2189.00 | NIST | |
| Tboil | 622.43 | K | Relay (1.0) Calculated Property |
| Tc | 837.38 | K | Relay (1.0) Calculated Property |
| Tfus | 325.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.982 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [952.44; 1100.29] | J/mol×K | [834.41; 1069.47] |
|
| Cp,gas | 952.44 | J/mol×K | 834.41 | Joback Calculated Property |
| Cp,gas | 977.75 | J/mol×K | 873.59 | Joback Calculated Property |
| Cp,gas | 1002.49 | J/mol×K | 912.76 | Joback Calculated Property |
| Cp,gas | 1026.88 | J/mol×K | 951.94 | Joback Calculated Property |
| Cp,gas | 1051.15 | J/mol×K | 991.12 | Joback Calculated Property |
| Cp,gas | 1075.54 | J/mol×K | 1030.29 | Joback Calculated Property |
| Cp,gas | 1100.29 | J/mol×K | 1069.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Incensole acetate.
Sources
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