Chemical Properties of 3-n-Propyl-adamantol-1 (CAS 15598-88-6)

InChI

InChI=1S/C13H22O/c1-2-3-12-5-10-4-11(6-12)8-13(14,7-10)9-12/h10-11,14H,2-9H2,1H3

InChI Key

DASJOTIHKLXABK-UHFFFAOYSA-N

Formula

C13H22O

SMILES

CCCC12CC3CC(CC(O)(C3)C1)C2

Molecular Weight¹

194.31

CAS

15598-88-6

Other Names

• 3-propyl-1-adamantanol

• 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	-364.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.29	kJ/mol	Joback Calculated Property
ΔvapH°	74.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
logPoct/wat	3.118		Crippen Calculated Property
McVol	167.320	ml/mol	McGowan Calculated Property
Inp	[1495.00; 1550.00]
Inp	1495.00		NIST
Inp	1517.00		NIST
Inp	1532.00		NIST
Inp	1550.00		NIST
Inp	1495.00		NIST
Inp	1495.00		NIST
Ip	[2069.00; 2089.00]
Ip	2069.00		NIST
Ip	2089.00		NIST
Ip	2069.00		NIST
Tfus	377.74	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	[212.95; 670.99]	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			-2.53528e+02
Coefficient B			2.27322e+00
Coefficient C			-2.33780e-03
Coefficient D			9.89100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.95	J/mol×K	273.00	Calculated Property
Cp,gas	301.89	J/mol×K	353.78	Calculated Property
Cp,gas	374.01	J/mol×K	434.56	Calculated Property
Cp,gas	432.46	J/mol×K	515.33	Calculated Property
Cp,gas	480.35	J/mol×K	596.11	Calculated Property
Cp,gas	520.82	J/mol×K	676.89	Calculated Property
Cp,gas	556.98	J/mol×K	757.67	Calculated Property
Cp,gas	591.99	J/mol×K	838.44	Calculated Property
Cp,gas	628.95	J/mol×K	919.22	Calculated Property
Cp,gas	670.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-n-Propyl-adamantol-1.

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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