Chemical Properties of Adamantane, 1-chloro- (CAS 935-56-8)

InChI

InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2

InChI Key

OZNXTQSXSHODFR-UHFFFAOYSA-N

Formula

C10H15Cl

SMILES

ClC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

170.68

CAS

935-56-8

Other Names

• 1-chloroadamantane
• 1-chlorotricyclo[3.3.1.1(3,7)]decane
• Tricyclo[3.3.1.1
• tricyclo[3.3.1.1(3,7)]decane, 1-chloro-

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-157.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[5.20; 5.96]	kJ/mol
ΔfusH°	5.96	kJ/mol	Relationship between the two-component system 1-Br-adamantane + 1-Cl-adamantane and the high-pressure properties of the pure components
ΔfusH°	5.20	kJ/mol	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
ΔvapH°	50.90	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	NIST
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	3.194		Crippen Calculated Property
McVol	131.420	ml/mol	McGowan Calculated Property
Inp	[1286.00; 1350.00]
Inp	1300.00		NIST
Inp	1316.00		NIST
Inp	1300.00		NIST
Inp	Outlier 1350.00		NIST
Inp	1300.00		NIST
Inp	1298.00		NIST
Inp	1315.00		NIST
Inp	1331.00		NIST
Inp	1341.00		NIST
Inp	1300.00		NIST
Inp	1300.00		NIST
Inp	1298.00		NIST
Inp	1298.00		NIST
Inp	1286.00		NIST
Inp	1316.00		NIST
Inp	1315.00		NIST
Inp	1298.00		NIST
I	[1689.00; 1741.00]
I	1691.00		NIST
I	1691.00		NIST
I	1689.00		NIST
I	1713.00		NIST
I	Outlier 1741.00		NIST
I	1691.00		NIST
Tfus	442.50 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[307.58; 405.35]	J/mol×K	[485.89; 715.58]
Cp,gas	307.58	J/mol×K	485.89	Joback Calculated Property
Cp,gas	327.56	J/mol×K	524.17	Joback Calculated Property
Cp,gas	345.77	J/mol×K	562.45	Joback Calculated Property
Cp,gas	362.43	J/mol×K	600.73	Joback Calculated Property
Cp,gas	377.77	J/mol×K	639.02	Joback Calculated Property
Cp,gas	392.00	J/mol×K	677.30	Joback Calculated Property
Cp,gas	405.35	J/mol×K	715.58	Joback Calculated Property
ΔfusH	[4.87; 6.01]	kJ/mol	[244.20; 442.50]
ΔfusH	6.01	kJ/mol	244.20	NIST
ΔfusH	5.53	kJ/mol	439.70	NIST
ΔfusH	4.87	kJ/mol	442.50	NIST
ΔfusH	4.87	kJ/mol	442.50	NIST
ΔfusS	[11.01; 24.61]	J/mol×K	[244.20; 442.50]
ΔfusS	24.61	J/mol×K	244.20	NIST
ΔfusS	11.01	J/mol×K	442.50	NIST

Similar Compounds

Find more compounds similar to Adamantane, 1-chloro-.

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
• Relationship between the two-component system 1-Br-adamantane + 1-Cl-adamantane and the high-pressure properties of the pure components
• Six-membered ring aliphatic compounds: A search for regularities in phase transitions
• Joback Method
• McGowan Method
• NIST Webbook

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