- InChI
- InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
- InChI Key
- IKTHMQYJOWTSJO-UHFFFAOYSA-N
- Formula
- C17H24O
- SMILES
-
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(
C)C - Molecular Weight1
- 244.37
- CAS
- 13171-00-1
- Other Names
-
- Ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-
- 4-Acetyl-6-tert-butyl-1,1-dimethyl indan
- 1-(6-tert-Butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone
- Indane, 4-acetyl-1,1-dimethyl-6-(1,1-dimethylethyl)
- 6-tert-Butyl-1,1-dimethylindan-4-yl methyl ketone
- 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 | 0.5749 | Relay (1.0) Calculated Property | |
| ΔfG° | 104.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -285.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.411 | Crippen Calculated Property | |
| McVol | 217.340 | ml/mol | McGowan Calculated Property |
| Pc | 1878.90 | kPa | Joback Calculated Property |
| Inp | [1705.10; 1706.00] |
|
|
| Inp | 1705.10 | NIST | |
| Inp | 1706.00 | NIST | |
| I | 2145.00 | NIST | |
| Tboil | 577.60 | K | Relay (1.0) Calculated Property |
| Tc | 827.03 | K | Relay (1.0) Calculated Property |
| Tfus | 361.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.821 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [608.75; 710.16] | J/mol×K | [687.60; 914.88] |
|
| Cp,gas | 608.75 | J/mol×K | 687.60 | Joback Calculated Property |
| Cp,gas | 627.34 | J/mol×K | 725.48 | Joback Calculated Property |
| Cp,gas | 644.99 | J/mol×K | 763.36 | Joback Calculated Property |
| Cp,gas | 661.91 | J/mol×K | 801.24 | Joback Calculated Property |
| Cp,gas | 678.27 | J/mol×K | 839.12 | Joback Calculated Property |
| Cp,gas | 694.29 | J/mol×K | 877.00 | Joback Calculated Property |
| Cp,gas | 710.16 | J/mol×K | 914.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Celestolide.
Sources
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