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

• 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	[1058.00; 1070.00]
Inp	1058.00		NIST
Inp	1070.00		NIST
Inp	1058.00		NIST
Inp	1070.00		NIST
I	[1483.00; 1483.00]
I	1483.00		NIST
I	1483.00		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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.33; 535.24]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.97120e+02
Coefficient B			1.85286e+00
Coefficient C			-2.00400e-03
Coefficient D			8.83500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.33	J/mol×K	273.00	Calculated Property
Cp,gas	246.68	J/mol×K	353.78	Calculated Property
Cp,gas	302.12	J/mol×K	434.56	Calculated Property
Cp,gas	346.43	J/mol×K	515.33	Calculated Property
Cp,gas	382.42	J/mol×K	596.11	Calculated Property
Cp,gas	412.88	J/mol×K	676.89	Calculated Property
Cp,gas	440.59	J/mol×K	757.67	Calculated Property
Cp,gas	468.36	J/mol×K	838.44	Calculated Property
Cp,gas	498.98	J/mol×K	919.22	Calculated Property
Cp,gas	535.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to trans-4-Thujanol.

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.
These property values are available through the Cheméo API. A free account gives you an access key.