Chemical Properties of 2-n-Propyladamantane (CAS 14451-88-8)

InChI

InChI=1S/C13H22/c1-2-3-13-11-5-9-4-10(7-11)8-12(13)6-9/h9-13H,2-8H2,1H3

InChI Key

HMUYSRNQYPLWHB-UHFFFAOYSA-N

Formula

C13H22

SMILES

CCCC1C2CC3CC(C2)CC1C3

Molecular Weight¹

178.31

CAS

14451-88-8

Other Names

• 2-Propyladamantane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	-187.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.87	kJ/mol	Joback Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
logPoct/wat	3.859		Crippen Calculated Property
McVol	161.450	ml/mol	McGowan Calculated Property
Inp	[1336.00; 1396.00]
Inp	1371.00		NIST
Inp	1336.00		NIST
Inp	1346.00		NIST
Inp	1353.00		NIST
Inp	1363.00		NIST
Inp	1336.00		NIST
Inp	1346.00		NIST
Inp	1353.00		NIST
Inp	1363.00		NIST
Inp	1371.00		NIST
Inp	1384.00		NIST
Inp	Outlier 1396.00		NIST
Inp	1371.00		NIST
Inp	1371.00		NIST
Ip	[1559.00; 1601.00]
Ip	1559.00		NIST
Ip	1581.00		NIST
Ip	1601.00		NIST
Ip	1559.00		NIST
Tfus	385.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[210.57; 644.32]	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			-1.52898e+02
Coefficient B			1.62892e+00
Coefficient C			-1.18680e-03
Coefficient D			3.55100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	210.57	J/mol×K	273.00	Calculated Property
Cp,gas	290.56	J/mol×K	353.78	Calculated Property
Cp,gas	359.98	J/mol×K	434.56	Calculated Property
Cp,gas	419.96	J/mol×K	515.33	Calculated Property
Cp,gas	471.61	J/mol×K	596.11	Calculated Property
Cp,gas	516.06	J/mol×K	676.89	Calculated Property
Cp,gas	554.44	J/mol×K	757.67	Calculated Property
Cp,gas	587.86	J/mol×K	838.44	Calculated Property
Cp,gas	617.44	J/mol×K	919.22	Calculated Property
Cp,gas	644.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009768; 0.0015672]	Pa×s	[278.09; 501.68]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-5.87043e+00
Coefficient B			-2.95010e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			278.09
Temperature range, max.			501.68
η	0.0009768	Pa×s	278.09	Calculated Property
η	0.0010655	Pa×s	302.93	Calculated Property
η	0.0011472	Pa×s	327.78	Calculated Property
η	0.0012223	Pa×s	352.62	Calculated Property
η	0.0012915	Pa×s	377.46	Calculated Property
η	0.0013553	Pa×s	402.31	Calculated Property
η	0.0014144	Pa×s	427.15	Calculated Property
η	0.0014691	Pa×s	451.99	Calculated Property
η	0.0015199	Pa×s	476.84	Calculated Property
η	0.0015672	Pa×s	501.68	Calculated Property

Similar Compounds

Find more compounds similar to 2-n-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

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