Chemical Properties of Thujan-3-ol

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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	6.97	kJ/mol	Joback Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan 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

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[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 Thujan-3-ol.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.