Chemical Properties of 1,3,5-Trimethyladamantane (CAS 707-35-7)

InChI

InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3

InChI Key

WCACLGXPFTYVEL-UHFFFAOYSA-N

Formula

C13H22

SMILES

CC12CC3CC(C)(C1)CC(C)(C3)C2

Molecular Weight¹

178.31

CAS

707-35-7

Other Names

• 1,3,5-trimethyl-tricyclo[3.3.1.1(3,7)]decane
• 1,3,5-trimethyltricyclo[3.3.1.1(3,7)]decane
• adamantane, 1,3,5-trimethyl-
• tricyclo[3.3.1.1(3,7)]decane, 1,3,5-trimethyl-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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_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).
• P_c : Critical Pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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
ΔcH°solid	-7927.40 ± 4.20	kJ/mol	NIST
ΔfH°gas	-255.00 ± 4.20	kJ/mol	NIST
ΔfH°solid	-333.00 ± 4.20	kJ/mol	NIST
ΔfusH°	3.91	kJ/mol	Joback Calculated Property
ΔsubH°	[77.80; 78.00]	kJ/mol
ΔsubH°	78.00 ± 1.00	kJ/mol	NIST
ΔsubH°	78.00	kJ/mol	NIST
ΔsubH°	77.80 ± 1.30	kJ/mol	NIST
ΔvapH°	51.70 ± 0.20	kJ/mol	NIST
IE	9.08	eV	Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	161.450	ml/mol	McGowan Calculated Property
Pc	2632.55	kPa	Joback Calculated Property
Inp	[1128.00; 1204.00]
Inp	1194.00		NIST
Inp	1143.00		NIST
Inp	1148.00		NIST
Inp	1152.00		NIST
Inp	1157.00		NIST
Inp	1163.00		NIST
Inp	1153.00		NIST
Inp	1161.00		NIST
Inp	1170.00		NIST
Inp	1148.00		NIST
Inp	1152.00		NIST
Inp	1157.00		NIST
Inp	1147.00		NIST
Inp	Outlier 1204.00		NIST
Inp	1153.00		NIST
Inp	1161.00		NIST
Inp	1170.00		NIST
Inp	1163.00		NIST
Inp	1173.00		NIST
Inp	1185.00		NIST
Inp	1194.00		NIST
Inp	1128.00		NIST
Inp	1163.00		NIST
Inp	1163.00		NIST
Inp	1128.00		NIST
I	[1274.00; 1310.00]
I	1274.00		NIST
I	1292.00		NIST
I	1310.00		NIST
Tboil	497.66	K	Relay (1.0) Calculated Property
Tc	719.52	K	Relay (1.0) Calculated Property
Tfus	253.60 ± 0.20	K	NIST

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	[417.44; 530.62]	J/mol×K	[517.38; 749.29]
Cp,gas	417.44	J/mol×K	517.38	Joback Calculated Property
Cp,gas	440.13	J/mol×K	556.03	Joback Calculated Property
Cp,gas	460.69	J/mol×K	594.68	Joback Calculated Property
Cp,gas	479.58	J/mol×K	633.33	Joback Calculated Property
Cp,gas	497.24	J/mol×K	671.98	Joback Calculated Property
Cp,gas	514.10	J/mol×K	710.64	Joback Calculated Property
Cp,gas	530.62	J/mol×K	749.29	Joback Calculated Property
ΔfusH	[1.73; 6.30]	kJ/mol	[228.20; 253.60]
ΔfusH	6.30	kJ/mol	228.20	NIST
ΔfusH	1.73	kJ/mol	253.60	NIST
ΔfusH	1.73	kJ/mol	253.60	NIST
ρl	[859.20; 887.48]	kg/m3	[293.15; 333.15]
ρl	887.48	kg/m3	293.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	883.99	kg/m3	298.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	880.47	kg/m3	303.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	876.94	kg/m3	308.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	873.40	kg/m3	313.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	869.86	kg/m3	318.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	866.31	kg/m3	323.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	862.76	kg/m3	328.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ρl	859.20	kg/m3	333.15	Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
ΔfusS	[6.82; 27.61]	J/mol×K	[228.20; 253.60]
ΔfusS	27.61	J/mol×K	228.20	NIST
ΔfusS	6.82	J/mol×K	253.60	NIST

Similar Compounds

Find more compounds similar to 1,3,5-Trimethyladamantane.

Mixtures

• Cyclohexanemethanol + 1,3,5-Trimethyladamantane

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Density, Viscosity, Refractive Index, and Surface Tension for Six Binary Systems of Adamantane Derivatives with 1-Heptanol and Cyclohexylmethanol
• Joback Method
• McGowan Method
• NIST Webbook

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