Chemical Properties of 12-O-Methylcarnosol (CAS 85514-27-8)

InChI

InChI=1S/C21H28O4/c1-11(2)12-9-13-14-10-15-20(3,4)7-6-8-21(15,19(23)25-14)16(13)17(22)18(12)24-5/h9,11,14-15,22H,6-8,10H2,1-5H3

InChI Key

SLKLTLJLWMEJLZ-UHFFFAOYSA-N

Formula

C21H28O4

SMILES

COc1c(C(C)C)cc2c(c1O)C13CCCC(C)(C)C1CC2OC3=O

Molecular Weight¹

344.44

CAS

85514-27-8

• 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.
• 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°	-109.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-636.78	kJ/mol	Joback Calculated Property
ΔfusH°	34.74	kJ/mol	Joback Calculated Property
ΔvapH°	87.70	kJ/mol	Joback Calculated Property
log10WS	-5.06		Crippen Calculated Property
logPoct/wat	4.590		Crippen Calculated Property
McVol	269.590	ml/mol	McGowan Calculated Property
Pc	1874.03	kPa	Joback Calculated Property
Inp	[2831.20; 2831.20]
Inp	2831.20		NIST
Inp	2831.20		NIST
Tboil	939.17	K	Joback Calculated Property
Tc	1189.01	K	Joback Calculated Property
Tfus	698.01	K	Joback Calculated Property
Vc	0.968	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[957.37; 1150.86]	J/mol×K	[939.17; 1189.01]
Cp,gas	957.37	J/mol×K	939.17	Joback Calculated Property
Cp,gas	984.53	J/mol×K	980.81	Joback Calculated Property
Cp,gas	1013.15	J/mol×K	1022.45	Joback Calculated Property
Cp,gas	1043.67	J/mol×K	1064.09	Joback Calculated Property
Cp,gas	1076.51	J/mol×K	1105.73	Joback Calculated Property
Cp,gas	1112.10	J/mol×K	1147.37	Joback Calculated Property
Cp,gas	1150.86	J/mol×K	1189.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to 12-O-Methylcarnosol.

Sources

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

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