Chemical Properties of Adamantane-1,3-diol (CAS 5001-18-3)

InChI

InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2

InChI Key

MOLCWHCSXCKHAP-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

OC12CC3CC(C1)CC(O)(C3)C2

Molecular Weight¹

168.23

CAS

5001-18-3

Other Names

• 1,3-Dihydroxyadamantane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-88.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-331.81	kJ/mol	Joback Calculated Property
ΔfusH°	10.61	kJ/mol	Joback Calculated Property
ΔvapH°	68.51	kJ/mol	Joback Calculated Property
log10WS	-1.96		Crippen Calculated Property
logPoct/wat	1.062		Crippen Calculated Property
McVol	130.920	ml/mol	McGowan Calculated Property
Pc	4316.89	kPa	Joback Calculated Property
Inp	[1473.00; 1493.00]
Inp	1473.00		NIST
Inp	1479.00		NIST
Inp	Outlier 1493.00		NIST
Inp	1473.00		NIST
Inp	1479.00		NIST
Inp	1473.00		NIST
Tboil	632.86	K	Joback Calculated Property
Tc	834.37	K	Joback Calculated Property
Tfus	417.96	K	Joback Calculated Property
Vc	0.491	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[395.27; 466.18]	J/mol×K	[632.86; 834.37]
Cp,gas	395.27	J/mol×K	632.86	Joback Calculated Property
Cp,gas	407.93	J/mol×K	666.45	Joback Calculated Property
Cp,gas	419.97	J/mol×K	700.03	Joback Calculated Property
Cp,gas	431.59	J/mol×K	733.62	Joback Calculated Property
Cp,gas	443.02	J/mol×K	767.20	Joback Calculated Property
Cp,gas	454.48	J/mol×K	800.79	Joback Calculated Property
Cp,gas	466.18	J/mol×K	834.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to Adamantane-1,3-diol.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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