Chemical Properties of trans-4-Thujanol

InChI

InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1

InChI Key

KXSDPILWMGFJMM-OPRDCNLKSA-N

Formula

C10H18O

SMILES

CC(C)C12CCC(C)(O)C1C2

Molecular Weight¹

154.25

• ω : Acentric Factor.
• 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).
• 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.
• 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
ω	0.4873		Relay (1.0) Calculated Property
ΔfG°	-3.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-175.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.97	kJ/mol	Joback Calculated Property
ΔvapH°	65.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-2.22		Relay (1.0) 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	[1058.00; 1070.00]
Inp	1058.00		NIST
Inp	1070.00		NIST
Inp	1070.00		NIST
Inp	1058.00		NIST
I	[1483.00; 1483.00]
I	1483.00		NIST
I	1483.00		NIST
Tboil	463.65	K	Relay (1.0) Calculated Property
Tc	706.02	K	Relay (1.0) Calculated Property
Tfus	297.15	K	Relay (1.0) Calculated Property
Vc	0.473	m3/kmol	Relay (1.0) 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 trans-4-Thujanol.

Sources

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

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