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_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°	158.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-179.94	kJ/mol	Joback Calculated Property
ΔfusH°	30.36	kJ/mol	Joback Calculated Property
ΔvapH°	64.76	kJ/mol	Joback Calculated Property
log10WS	-4.68		Crippen Calculated Property
logPoct/wat	4.254		Crippen Calculated Property
McVol	215.180	ml/mol	McGowan Calculated Property
Pc	1740.46	kPa	Joback 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	2183.00		NIST
I	2148.00		NIST
Tboil	638.98	K	Joback Calculated Property
Tc	817.59	K	Joback Calculated Property
Tfus	250.83	K	Joback Calculated Property
Vc	0.833	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[572.53; 656.23]	J/mol×K	[638.98; 817.59]
Cp,gas	572.53	J/mol×K	638.98	Joback Calculated Property
Cp,gas	588.24	J/mol×K	668.75	Joback Calculated Property
Cp,gas	603.19	J/mol×K	698.52	Joback Calculated Property
Cp,gas	617.41	J/mol×K	728.29	Joback Calculated Property
Cp,gas	630.96	J/mol×K	758.06	Joback Calculated Property
Cp,gas	643.89	J/mol×K	787.82	Joback Calculated Property
Cp,gas	656.23	J/mol×K	817.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-Sesquilavandulol.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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