Chemical Properties of [1.1.1]Propellane

InChI

InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2

InChI Key

ZTXSPLGEGCABFL-UHFFFAOYSA-N

Formula

C5H6

SMILES

C1C23CC12C3

Molecular Weight¹

66.10

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[77.78; 138.19]	J/mol×K	[322.09; 519.85]
Cp,gas	77.78	J/mol×K	322.09	Joback Calculated Property
Cp,gas	92.79	J/mol×K	355.05	Joback Calculated Property
Cp,gas	105.51	J/mol×K	388.01	Joback Calculated Property
Cp,gas	116.18	J/mol×K	420.97	Joback Calculated Property
Cp,gas	125.03	J/mol×K	453.93	Joback Calculated Property
Cp,gas	132.28	J/mol×K	486.89	Joback Calculated Property
Cp,gas	138.19	J/mol×K	519.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to [1.1.1]Propellane.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.