Chemical Properties of 3-Thujanol

InChI

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3

InChI Key

IKXCCPWTSIENLL-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CC1CCC2(C(C)C)CC12O

Molecular Weight¹

154.25

Other Names

• Thujan-3-ol
• 3-Thujanol (neoisothujanol)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-3.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-251.50	kJ/mol	Joback Calculated Property
ΔfusH°	6.97	kJ/mol	Joback Calculated Property
ΔvapH°	51.36	kJ/mol	Joback Calculated Property
log10WS	-2.45		Crippen Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Pc	3224.64	kPa	Joback Calculated Property
Inp	[1119.00; 1177.00]
Inp	1166.00		NIST
Inp	1166.00		NIST
Inp	1167.00		NIST
Inp	1166.00		NIST
Inp	1145.00		NIST
Inp	1166.00		NIST
Inp	1177.00		NIST
Inp	1155.00		NIST
Inp	1161.00		NIST
Inp	1166.00		NIST
Inp	1157.00		NIST
Inp	Outlier 1119.00		NIST
Inp	Outlier 1120.00		NIST
Inp	1152.00		NIST
I	[1595.00; 1610.00]
I	1595.00		NIST
I	1610.00		NIST
Tboil	529.23	K	Joback Calculated Property
Tc	727.62	K	Joback Calculated Property
Tfus	327.72	K	Joback Calculated Property
Vc	0.517	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[353.14; 430.42]	J/mol×K	[529.23; 727.62]
Cp,gas	353.14	J/mol×K	529.23	Joback Calculated Property
Cp,gas	368.19	J/mol×K	562.29	Joback Calculated Property
Cp,gas	382.12	J/mol×K	595.36	Joback Calculated Property
Cp,gas	395.11	J/mol×K	628.42	Joback Calculated Property
Cp,gas	407.37	J/mol×K	661.49	Joback Calculated Property
Cp,gas	419.07	J/mol×K	694.55	Joback Calculated Property
Cp,gas	430.42	J/mol×K	727.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Thujanol.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.