Chemical Properties of 2-Chloroadamantane (CAS 7346-41-0)

InChI

InChI=1S/C10H15Cl/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2

InChI Key

DPCLLPAHJSYBTE-UHFFFAOYSA-N

Formula

C10H15Cl

SMILES

ClC1C2CC3CC(C2)CC1C3

Molecular Weight¹

170.68

CAS

7346-41-0

Other Names

• 2-chlorotricyclo[3.3.1.1(3,7)]decane
• 2-chlorotricyclo[3.3.1.13,7]decane
• Adamantane, 2-chloro
• Tricyclo[3.3.1.1(3,7)-]decane, 2-chloro-
• adamantane, 2-chloro-

• 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).
• Δ_subH° : Enthalpy of sublimation 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	-177.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.30	kJ/mol	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
ΔsubH°	61.50 ± 0.80	kJ/mol	NIST
ΔvapH°	54.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
logPoct/wat	3.050		Crippen Calculated Property
McVol	131.420	ml/mol	McGowan Calculated Property
Inp	[1342.00; 1404.00]
Inp	1350.00		NIST
Inp	1345.00		NIST
Inp	1342.00		NIST
Inp	1361.00		NIST
Inp	1376.00		NIST
Inp	Outlier 1404.00		NIST
Inp	1342.00		NIST
Inp	1350.00		NIST
Inp	1342.00		NIST
Ip	[1738.00; 1791.00]
Ip	1745.00		NIST
Ip	1741.00		NIST
Ip	1738.00		NIST
Ip	1765.00		NIST
Ip	1791.00		NIST
Tfus	492.20	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	[160.33; 497.82]	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			-1.37280e+02
Coefficient B			1.35070e+00
Coefficient C			-1.04400e-03
Coefficient D			3.28400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.33	J/mol×K	273.00	Calculated Property
Cp,gas	224.44	J/mol×K	353.78	Calculated Property
Cp,gas	279.48	J/mol×K	434.56	Calculated Property
Cp,gas	326.47	J/mol×K	515.33	Calculated Property
Cp,gas	366.47	J/mol×K	596.11	Calculated Property
Cp,gas	400.50	J/mol×K	676.89	Calculated Property
Cp,gas	429.62	J/mol×K	757.67	Calculated Property
Cp,gas	454.85	J/mol×K	838.44	Calculated Property
Cp,gas	477.24	J/mol×K	919.22	Calculated Property
Cp,gas	497.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008313; 0.0015974]	Pa×s	[274.20; 490.45]	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			-5.61119e+00
Coefficient B			-4.06170e+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.			274.20
Temperature range, max.			490.45
η	0.0008313	Pa×s	274.20	Calculated Property
η	0.0009367	Pa×s	298.23	Calculated Property
η	0.0010368	Pa×s	322.26	Calculated Property
η	0.0011316	Pa×s	346.28	Calculated Property
η	0.0012211	Pa×s	370.31	Calculated Property
η	0.0013055	Pa×s	394.34	Calculated Property
η	0.0013850	Pa×s	418.37	Calculated Property
η	0.0014600	Pa×s	442.39	Calculated Property
η	0.0015307	Pa×s	466.42	Calculated Property
η	0.0015974	Pa×s	490.45	Calculated Property

Similar Compounds

Find more compounds similar to 2-Chloroadamantane.

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
• Six-membered ring aliphatic compounds: A search for regularities in phase transitions
• Joback Method
• McGowan Method
• NIST Webbook

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