Chemical Properties of 1-propyladamantane

InChI

InChI=1S/C13H22/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3

InChI Key

SCKYQTNMKBTHDQ-UHFFFAOYSA-N

Formula

C13H22

SMILES

CCCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

178.32

Other Names

• 1-n-propyl-adamantane

• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-196.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.50	kJ/mol	Joback Calculated Property
ΔvapH°	58.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	161.450	ml/mol	McGowan Calculated Property
Inp	[1322.00; 1373.00]
Inp	1347.00		NIST
Inp	1322.00		NIST
Inp	1326.00		NIST
Inp	1335.00		NIST
Inp	1346.00		NIST
Inp	1322.00		NIST
Inp	1326.00		NIST
Inp	1335.00		NIST
Inp	1346.00		NIST
Inp	1347.00		NIST
Inp	1361.00		NIST
Inp	Outlier 1373.00		NIST
Ip	[1529.00; 1572.00]
Ip	1529.00		NIST
Ip	1552.00		NIST
Ip	1572.00		NIST
Tfus	371.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.38; 644.99]	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			-2.08828e+02
Coefficient B			1.94732e+00
Coefficient C			-1.77480e-03
Coefficient D			6.81300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	204.38	J/mol×K	273.00	Calculated Property
Cp,gas	288.13	J/mol×K	353.78	Calculated Property
Cp,gas	358.15	J/mol×K	434.56	Calculated Property
Cp,gas	416.60	J/mol×K	515.33	Calculated Property
Cp,gas	465.64	J/mol×K	596.11	Calculated Property
Cp,gas	507.41	J/mol×K	676.89	Calculated Property
Cp,gas	544.08	J/mol×K	757.67	Calculated Property
Cp,gas	577.80	J/mol×K	838.44	Calculated Property
Cp,gas	610.72	J/mol×K	919.22	Calculated Property
Cp,gas	644.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-propyladamantane.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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