Chemical Properties of 1,3,4-trimethyladamantane, cis

InChI

InChI=1S/C13H22/c1-9-11-4-10-5-12(2,7-11)8-13(9,3)6-10/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+,13+/m0/s1

InChI Key

BWGAFPQRFLNCLN-FHUSYTEZSA-N

Formula

C13H22

SMILES

C[C@H]1[C@H]2C[C@@H]3C[C@](C)(C2)C[C@@]1(C)C3

Molecular Weight¹

178.32

• 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.
• 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	-143.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.28	kJ/mol	Joback Calculated Property
ΔvapH°	45.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
logPoct/wat	3.859		Crippen Calculated Property
McVol	161.450	ml/mol	McGowan Calculated Property
Pc	2433.84	kPa	Joback Calculated Property
Inp	[1216.00; 1216.00]
Inp	1216.00		NIST
Inp	1216.00		NIST
Tboil	500.66	K	Relay (1.0) Calculated Property
Tc	765.09	K	Relay (1.0) Calculated Property
Tfus	311.56	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[417.67; 534.37]	J/mol×K	[512.47; 734.57]
Cp,gas	417.67	J/mol×K	512.47	Joback Calculated Property
Cp,gas	440.84	J/mol×K	549.49	Joback Calculated Property
Cp,gas	462.14	J/mol×K	586.50	Joback Calculated Property
Cp,gas	481.85	J/mol×K	623.52	Joback Calculated Property
Cp,gas	500.27	J/mol×K	660.54	Joback Calculated Property
Cp,gas	517.68	J/mol×K	697.56	Joback Calculated Property
Cp,gas	534.37	J/mol×K	734.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,3,4-trimethyladamantane, cis.

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.
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