Chemical Properties of Adamantane, 1,3-dichloro (CAS 16104-50-0)

InChI

InChI=1S/C10H14Cl2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6H2

InChI Key

DZLCQHWJVJXVES-UHFFFAOYSA-N

Formula

C10H14Cl2

SMILES

ClC12CC3CC(C1)CC(Cl)(C3)C2

Molecular Weight¹

205.12

CAS

16104-50-0

Other Names

• 1,3-dichloroadamantane

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (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	-169.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.83	kJ/mol	Joback Calculated Property
ΔvapH°	56.38	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
logPoct/wat	3.555		Crippen Calculated Property
McVol	143.660	ml/mol	McGowan Calculated Property
Pc	3156.17	kPa	Joback Calculated Property
Inp	[1453.00; 1453.00]
Inp	1453.00		NIST
Inp	1453.00		NIST
Inp	1453.00		NIST
Ip	[2013.00; 2013.00]
Ip	2013.00		NIST
Ip	2013.00		NIST
Tboil	520.26	K	Relay (1.0) Calculated Property
Tc	772.56	K	Relay (1.0) Calculated Property
Tfus	358.08	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[163.62; 514.09]	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			-2.30310e+02
Coefficient B			1.96780e+00
Coefficient C			-2.18500e-03
Coefficient D			9.61600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.62	J/mol×K	273.00	Calculated Property
Cp,gas	234.96	J/mol×K	353.78	Calculated Property
Cp,gas	291.11	J/mol×K	434.56	Calculated Property
Cp,gas	335.10	J/mol×K	515.33	Calculated Property
Cp,gas	369.97	J/mol×K	596.11	Calculated Property
Cp,gas	398.78	J/mol×K	676.89	Calculated Property
Cp,gas	424.55	J/mol×K	757.67	Calculated Property
Cp,gas	450.33	J/mol×K	838.44	Calculated Property
Cp,gas	479.17	J/mol×K	919.22	Calculated Property
Cp,gas	514.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.