- 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
-
- 1,3-Benzenediol, dihydro-
- 1,3-Cyclohexandione
- Cyclohexane-1,3-dione
- Dihydroresorcinol
- Hydroresorcinol
- Resorcinol, dihydro-
- ω : Acentric Factor.
- 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 |
|---|---|---|---|
| ω | 0.4141 | Relay (1.0) Calculated Property | |
| 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° | 46.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.52; 9.60] | eV |
|
| IE | 9.52 ± 0.05 | eV | NIST |
| IE | 9.60 | eV | NIST |
| log10WS | -0.11 | Relay (1.0) 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 | 472.48 | K | Relay (1.0) Calculated Property |
| Tc | 698.43 | K | Relay (1.0) Calculated Property |
| Tfus | [377.40; 378.40] | K |
|
| Tfus | 377.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 378.40 ± 2.00 | K | NIST |
| Vc | 0.296 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 89.80 | kJ/mol | 298.15 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [105.12; 305.55] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.25000e+00 | |||
| Coefficient B | 3.85800e-01 | |||
| Coefficient C | 4.90000e-05 | |||
| Coefficient D | -1.28000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 105.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 135.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 165.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 193.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 219.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 242.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 263.51 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 281.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 295.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 305.55 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclohexanedione.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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