Chemical Properties of (E)-Sesquilavandulol (CAS 120707-27-9)

InChI

InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+

InChI Key

JTSPVWIYQLSMER-NTEUORMPSA-N

Formula

C15H26O

SMILES

C=C(C)C(CO)CC=C(C)CCC=C(C)C

Molecular Weight¹

222.37

CAS

120707-27-9

Other Names

• trans-Sesquilavandulol
• Sesquilavandulol (E)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.36	kJ/mol	Joback Calculated Property
ΔvapH°	87.92	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.04		Relay (1.0) Calculated Property
logPoct/wat	4.254		Crippen Calculated Property
McVol	215.180	ml/mol	McGowan Calculated Property
Inp	[1592.00; 1635.00]
Inp	1611.00		NIST
Inp	1633.00		NIST
Inp	1599.00		NIST
Inp	1594.00		NIST
Inp	1627.00		NIST
Inp	1633.00		NIST
Inp	1635.00		NIST
Inp	1628.00		NIST
Inp	1592.00		NIST
Inp	1592.00		NIST
Inp	1607.00		NIST
Inp	1635.00		NIST
I	[2148.00; 2183.00]
I	2183.00		NIST
I	2148.00		NIST
I	2183.00		NIST
I	2183.00		NIST
I	2183.00		NIST
I	2148.00		NIST
I	2183.00		NIST
Tboil	575.87	K	Relay (1.0) Calculated Property
Tfus	253.19	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[298.52; 721.91]	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			-3.75660e+01
Coefficient B			1.48848e+00
Coefficient C			-1.02320e-03
Coefficient D			2.94200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	298.52	J/mol×K	273.00	Calculated Property
Cp,gas	373.99	J/mol×K	353.78	Calculated Property
Cp,gas	440.18	J/mol×K	434.56	Calculated Property
Cp,gas	498.03	J/mol×K	515.33	Calculated Property
Cp,gas	548.46	J/mol×K	596.11	Calculated Property
Cp,gas	592.40	J/mol×K	676.89	Calculated Property
Cp,gas	630.79	J/mol×K	757.67	Calculated Property
Cp,gas	664.55	J/mol×K	838.44	Calculated Property
Cp,gas	694.61	J/mol×K	919.22	Calculated Property
Cp,gas	721.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (E)-Sesquilavandulol.

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.
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