- InChI
- InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
- InChI Key
- WZHCOOQXZCIUNC-UHFFFAOYSA-N
- Formula
- C17H24O3
- SMILES
-
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)
(C)C1 - Molecular Weight1
- 276.37
- CAS
- 456-59-7
- Other Names
-
- Benzeneacetic acid, «alpha»-hydroxy-, 3,3,5-trimethylcyclohexyl ester
- Mandelic acid, 3,3,5-trimethylcyclohexyl ester
- Arto-espasmol
- BS 572
- Capilan
- Ciclospasmol
- Clandilon
- Cyclolyt
- Cyclomandol
- Cyclospasmol
- Dilatan
- «alpha»-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester
- Perebral
- Saiclate
- Sancyclan
- Sepyron
- Spasmione
- Spasmocyclon
- Spasmocyclone
- 3,3,5-Trimethylcyclohexanol «alpha»-phenyl-«alpha»-hydroxyacetate
- 3,5,5-Trimethylcyclohexyl amygdalate
- 3,3,5-Trimethylcyclohexyl mandelate
- Cyclergine
- Cyclobral
- Natil
- Novodil
- 3,5,5-Trimethylcyclohexanol, mandelic acid ester
- 3,5,5-Trimethylcyclohexyl mandelate
- 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° | -164.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -531.11 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.82 | kJ/mol | Joback Calculated Property |
| log10WS | -4.15 | Crippen Calculated Property | |
| logPoct/wat | 3.478 | Crippen Calculated Property | |
| McVol | 229.080 | ml/mol | McGowan Calculated Property |
| Pc | 2086.93 | kPa | Joback Calculated Property |
| Inp | [1890.00; 1903.00] |
|
|
| Inp | 1890.00 | NIST | |
| Inp | 1903.00 | NIST | |
| Tboil | 793.52 | K | Joback Calculated Property |
| Tc | 1012.08 | K | Joback Calculated Property |
| Tfus | 448.55 | K | Joback Calculated Property |
| Vc | 0.846 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [717.44; 815.26] | J/mol×K | [793.52; 1012.08] |
|
| Cp,gas | 717.44 | J/mol×K | 793.52 | Joback Calculated Property |
| Cp,gas | 735.40 | J/mol×K | 829.95 | Joback Calculated Property |
| Cp,gas | 752.54 | J/mol×K | 866.37 | Joback Calculated Property |
| Cp,gas | 768.97 | J/mol×K | 902.80 | Joback Calculated Property |
| Cp,gas | 784.83 | J/mol×K | 939.23 | Joback Calculated Property |
| Cp,gas | 800.21 | J/mol×K | 975.66 | Joback Calculated Property |
| Cp,gas | 815.26 | J/mol×K | 1012.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cyclandelate.
Sources
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