- InChI
- InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
- InChI Key
- HJSLFCCWAKVHIW-UHFFFAOYSA-N
- Formula
- C6H8O2
- SMILES
- O=C1CCCC(=O)C1
- Molecular Weight1
- 112.13
- CAS
- 504-02-9
- Other Names
-
- Dihydroresorcinol
- Cyclohexane-1,3-dione
- Hydroresorcinol
- Resorcinol, dihydro-
- 1,3-Benzenediol, dihydro-
- 1,3-Cyclohexandione
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 |
|---|---|---|---|
| PAff | 881.20 | kJ/mol | NIST |
| BasG | 849.40 | kJ/mol | NIST |
| ΔcH°solid | -3079.00 ± 0.80 | kJ/mol | NIST |
| ΔfG° | -213.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -335.60 ± 1.60 | kJ/mol | NIST |
| ΔfH°solid | -425.40 ± 1.10 | kJ/mol | NIST |
| ΔfusH° | 1.08 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [89.80; 89.80] | kJ/mol |
|
| ΔsubH° | 89.80 ± 1.10 | kJ/mol | NIST |
| ΔsubH° | 89.80 ± 1.10 | kJ/mol | NIST |
| ΔvapH° | 38.18 | kJ/mol | Joback Calculated Property |
| IE | [9.52; 9.60] | eV |
|
| IE | 9.52 ± 0.05 | eV | NIST |
| IE | 9.60 | eV | NIST |
| log10WS | -0.79 | Crippen Calculated Property | |
| logPoct/wat | 0.699 | Crippen Calculated Property | |
| McVol | 87.680 | ml/mol | McGowan Calculated Property |
| Pc | 4528.58 | kPa | Joback Calculated Property |
| Tboil | 496.54 | K | Joback Calculated Property |
| Tc | 743.28 | K | Joback Calculated Property |
| Tfus | 378.40 ± 2.00 | K | NIST |
| Vc | 0.320 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.73; 260.02] | J/mol×K | [496.54; 743.28] |
|
| Cp,gas | 186.73 | J/mol×K | 496.54 | Joback Calculated Property |
| Cp,gas | 200.45 | J/mol×K | 537.66 | Joback Calculated Property |
| Cp,gas | 213.64 | J/mol×K | 578.79 | Joback Calculated Property |
| Cp,gas | 226.25 | J/mol×K | 619.91 | Joback Calculated Property |
| Cp,gas | 238.21 | J/mol×K | 661.03 | Joback Calculated Property |
| Cp,gas | 249.49 | J/mol×K | 702.15 | Joback Calculated Property |
| Cp,gas | 260.02 | J/mol×K | 743.28 | Joback Calculated Property |
| ΔsubH | 89.80 | kJ/mol | 298.15 | NIST |
Similar Compounds
Find more compounds similar to 1,3-Cyclohexanedione.
Sources
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