- InChI
- InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
- InChI Key
- SGAWOGXMMPSZPB-UHFFFAOYSA-N
- Formula
- C10H14O
- SMILES
- CC1=C(C=O)C(C)(C)CC=C1
- Molecular Weight1
- 150.22
- CAS
- 116-26-7
- Other Names
-
- Safranal
- 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde
- 2,3-dihydro-2,2,6-trimethylbenzaldehyde
- 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° | -6.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -173.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.76 | kJ/mol | Joback Calculated Property |
| log10WS | -2.65 | Crippen Calculated Property | |
| logPoct/wat | 2.488 | Crippen Calculated Property | |
| McVol | 133.870 | ml/mol | McGowan Calculated Property |
| Pc | 3045.68 | kPa | Joback Calculated Property |
| Inp | [1164.00; 1218.00] |
|
|
| Inp | 1201.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1206.00 | NIST | |
| Inp | 1205.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1202.00 | NIST | |
| Inp | 1181.00 | NIST | |
| Inp | 1181.00 | NIST | |
| Inp | 1207.60 | NIST | |
| Inp | 1218.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1205.00 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1180.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1172.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1214.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | Outlier 1164.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1207.60 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1214.00 | NIST | |
| Inp | Outlier 1164.00 | NIST | |
| I | [1596.00; 1648.00] |
|
|
| I | 1648.00 | NIST | |
| I | 1617.00 | NIST | |
| I | 1617.00 | NIST | |
| I | 1614.00 | NIST | |
| I | 1596.00 | NIST | |
| I | 1596.00 | NIST | |
| I | 1596.00 | NIST | |
| I | 1597.00 | NIST | |
| I | 1622.00 | NIST | |
| I | 1642.00 | NIST | |
| I | 1648.00 | NIST | |
| I | 1596.00 | NIST | |
| Tboil | 504.93 | K | Joback Calculated Property |
| Tc | 722.27 | K | Joback Calculated Property |
| Tfus | 302.30 | K | Joback Calculated Property |
| Vc | 0.515 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [296.18; 371.98] | J/mol×K | [504.93; 722.27] |
|
| Cp,gas | 296.18 | J/mol×K | 504.93 | Joback Calculated Property |
| Cp,gas | 310.85 | J/mol×K | 541.15 | Joback Calculated Property |
| Cp,gas | 324.56 | J/mol×K | 577.38 | Joback Calculated Property |
| Cp,gas | 337.42 | J/mol×K | 613.60 | Joback Calculated Property |
| Cp,gas | 349.54 | J/mol×K | 649.82 | Joback Calculated Property |
| Cp,gas | 361.03 | J/mol×K | 686.05 | Joback Calculated Property |
| Cp,gas | 371.98 | J/mol×K | 722.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.