Chemical Properties of iso-3-Thujanol (CAS 7712-79-0)

InChI

InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3

InChI Key

DZVXRFMREAADPP-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CC1C(O)CC2(C(C)C)CC12

Molecular Weight¹

154.25

CAS

7712-79-0

Other Names

• iso-Thujan-3-ol
• iso-Thujanol

• 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°	-5.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-287.08	kJ/mol	Joback Calculated Property
ΔfusH°	14.34	kJ/mol	Joback Calculated Property
ΔvapH°	52.20	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.049		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Pc	2956.90	kPa	Joback Calculated Property
Inp	[1110.00; 1142.00]
Inp	1133.00		NIST
Inp	1135.00		NIST
Inp	1138.30		NIST
Inp	1130.00		NIST
Inp	1137.00		NIST
Inp	1142.00		NIST
Inp	1138.00		NIST
Inp	1133.00		NIST
Inp	Outlier 1110.00		NIST
Inp	1138.00		NIST
I	[1610.00; 1666.00]
I	1610.00		NIST
I	1635.00		NIST
I	1666.00		NIST
I	1610.00		NIST
Tboil	524.32	K	Joback Calculated Property
Tc	714.97	K	Joback Calculated Property
Tfus	299.58	K	Joback Calculated Property
Vc	0.518	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[354.41; 435.75]	J/mol×K	[524.32; 714.97]
Cp,gas	354.41	J/mol×K	524.32	Joback Calculated Property
Cp,gas	370.07	J/mol×K	556.10	Joback Calculated Property
Cp,gas	384.74	J/mol×K	587.87	Joback Calculated Property
Cp,gas	398.54	J/mol×K	619.65	Joback Calculated Property
Cp,gas	411.57	J/mol×K	651.42	Joback Calculated Property
Cp,gas	423.94	J/mol×K	683.20	Joback Calculated Property
Cp,gas	435.75	J/mol×K	714.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to iso-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.