- InChI
- InChI=1S/C9H16O3/c1-8(2)6(11)9(3,4)7(8)12-5-10/h5-7,11H,1-4H3
- InChI Key
- ZTLMFFPGDIVCRP-UHFFFAOYSA-N
- Formula
- C9H16O3
- SMILES
- CC1(C)C(O)C(C)(C)C1OC=O
- Molecular Weight1
- 172.22
- CAS
- 116373-50-3
- 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).
- 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 | 0.5274 | Relay (... Calculated Property | |
| ΔfG° | -301.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -578.02 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 13.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.50 | kJ/mol | Relay (... Calculated Property |
| IE | 9.91 | eV | Relay (... Calculated Property |
| log10WS | -1.46 | Relay (... Calculated Property | |
| logPoct/wat | 0.955 | Crippen Calculated Property | |
| McVol | 140.120 | ml/mol | McGowan Calculated Property |
| Pc | 3131.49 | kPa | Joback Calculated Property |
| Tboil | 475.08 | K | Relay (... Calculated Property |
| Tc | 697.35 | K | Relay (... Calculated Property |
| Tfus | 344.43 | K | Relay (... Calculated Property |
| Vc | 0.487 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [369.29; 438.79] | J/mol×K | [566.06; 757.93] | 
|
| Cp,gas | 369.29 | J/mol×K | 566.06 | Joback Calculated Property |
| Cp,gas | 382.11 | J/mol×K | 598.04 | Joback Calculated Property |
| Cp,gas | 394.27 | J/mol×K | 630.02 | Joback Calculated Property |
| Cp,gas | 405.89 | J/mol×K | 662.00 | Joback Calculated Property |
| Cp,gas | 417.10 | J/mol×K | 693.98 | Joback Calculated Property |
| Cp,gas | 428.03 | J/mol×K | 725.96 | Joback Calculated Property |
| Cp,gas | 438.79 | J/mol×K | 757.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monoformate.
Sources
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