Chemical Properties of 1-Methyladamantane (CAS 768-91-2)

InChI

InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3

InChI Key

UZUCFTVAWGRMTQ-UHFFFAOYSA-N

Formula

C11H18

SMILES

CC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

150.26

CAS

768-91-2

• 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_subH : Enthalpy of sublimation 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).
• P_c : Critical Pressure (kPa).
• 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	[-6663.80; -6658.00]	kJ/mol
ΔcH°solid	-6663.80 ± 1.30	kJ/mol	NIST
ΔcH°solid	-6658.00 ± 2.00	kJ/mol	NIST
ΔfH°gas	[-171.70; -171.50]	kJ/mol
ΔfH°gas	-171.70 ± 2.60	kJ/mol	NIST
ΔfH°gas	-171.50 ± 2.90	kJ/mol	NIST
ΔfH°solid	[-243.00; -237.30]	kJ/mol
ΔfH°solid	-237.30 ± 1.30	kJ/mol	NIST
ΔfH°solid	-243.00 ± 2.00	kJ/mol	NIST
ΔfusH°	11.32	kJ/mol	Joback Calculated Property
ΔsubH°	[65.60; 71.50]	kJ/mol
ΔsubH°	67.57	kJ/mol	NIST
ΔsubH°	65.60	kJ/mol	NIST
ΔsubH°	68.00 ± 1.00	kJ/mol	NIST
ΔsubH°	71.50	kJ/mol	NIST
ΔsubH°	67.80 ± 1.30	kJ/mol	NIST
ΔvapH°	48.99	kJ/mol	Relay (1.0) Calculated Property
IE	[9.17; 9.24]	eV
IE	9.17 ± 0.02	eV	NIST
IE	9.24	eV	NIST
log10WS	-5.90		Relay (1.0) Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	133.270	ml/mol	McGowan Calculated Property
Pc	2931.34	kPa	Joback Calculated Property
Inp	[1100.00; 1179.00]
Inp	1171.00		NIST
Inp	1128.00		NIST
Inp	1125.00		NIST
Inp	1110.00		NIST
Inp	1135.00		NIST
Inp	1171.00		NIST
Inp	1140.00		NIST
Inp	1115.30		NIST
Inp	1118.00		NIST
Inp	1124.00		NIST
Inp	1128.00		NIST
Inp	1134.00		NIST
Inp	1137.00		NIST
Inp	1110.00		NIST
Inp	1116.00		NIST
Inp	1125.00		NIST
Inp	1135.00		NIST
Inp	1124.00		NIST
Inp	1128.00		NIST
Inp	1134.00		NIST
Inp	1110.00		NIST
Inp	1162.00		NIST
Inp	Outlier 1179.00		NIST
Inp	1116.00		NIST
Inp	1125.00		NIST
Inp	1135.00		NIST
Inp	1137.00		NIST
Inp	1151.00		NIST
Inp	1162.00		NIST
Inp	1171.00		NIST
Inp	1100.00		NIST
Inp	1137.00		NIST
Inp	1137.00		NIST
Inp	1137.00		NIST
I	[1313.00; 1348.00]
I	1315.00		NIST
I	1313.00		NIST
I	1325.00		NIST
I	1348.00		NIST
Tboil	466.77	K	Relay (1.0) Calculated Property
Tc	707.93	K	Relay (1.0) Calculated Property
Tfus	392.00 ± 3.71	K	NIST

Cheméo can also estimate 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	[320.01; 428.93]	J/mol×K	[471.34; 691.44]
Cp,gas	320.01	J/mol×K	471.34	Joback Calculated Property
Cp,gas	341.98	J/mol×K	508.02	Joback Calculated Property
Cp,gas	362.17	J/mol×K	544.71	Joback Calculated Property
Cp,gas	380.76	J/mol×K	581.39	Joback Calculated Property
Cp,gas	397.95	J/mol×K	618.07	Joback Calculated Property
Cp,gas	413.94	J/mol×K	654.76	Joback Calculated Property
Cp,gas	428.93	J/mol×K	691.44	Joback Calculated Property
ΔfusH	[1.47; 3.71]	kJ/mol	[169.50; 392.00]
ΔfusH	1.91	kJ/mol	169.50	NIST
ΔfusH	1.47	kJ/mol	211.50	NIST
ΔfusH	3.71	kJ/mol	392.00	NIST
ΔfusH	3.71	kJ/mol	392.00	NIST
ΔsubH	67.60 ± 0.50	kJ/mol	321.00	NIST
ΔfusS	[6.95; 11.27]	J/mol×K	[169.50; 392.00]
ΔfusS	11.27	J/mol×K	169.50	NIST
ΔfusS	6.95	J/mol×K	211.50	NIST
ΔfusS	9.46	J/mol×K	392.00	NIST

Similar Compounds

Find more compounds similar to 1-Methyladamantane.

Sources

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

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