Chemical Properties of (.+/-.)-Demethylsalvicanol (CAS 177019-45-3)

InChI

InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,21-23H,5-9,11H2,1-4H3

InChI Key

XZANDTPHDIYTME-UHFFFAOYSA-N

Formula

C20H30O3

SMILES

CC(C)c1cc2c(c(O)c1O)CC1(O)CCCC(C)(C)C1CC2

Molecular Weight¹

318.45

CAS

177019-45-3

• 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°	-171.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-617.41	kJ/mol	Joback Calculated Property
ΔfusH°	31.39	kJ/mol	Joback Calculated Property
ΔvapH°	103.76	kJ/mol	Joback Calculated Property
log10WS	-4.97		Crippen Calculated Property
logPoct/wat	4.267		Crippen Calculated Property
McVol	264.790	ml/mol	McGowan Calculated Property
Pc	2386.52	kPa	Joback Calculated Property
Inp	[2641.10; 2641.10]
Inp	2641.10		NIST
Inp	2641.10		NIST
Tboil	968.72	K	Joback Calculated Property
Tc	1209.99	K	Joback Calculated Property
Tfus	704.76	K	Joback Calculated Property
Vc	0.877	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[955.04; 1165.43]	J/mol×K	[968.72; 1209.99]
Cp,gas	955.04	J/mol×K	968.72	Joback Calculated Property
Cp,gas	983.13	J/mol×K	1008.93	Joback Calculated Property
Cp,gas	1013.42	J/mol×K	1049.14	Joback Calculated Property
Cp,gas	1046.34	J/mol×K	1089.36	Joback Calculated Property
Cp,gas	1082.35	J/mol×K	1129.57	Joback Calculated Property
Cp,gas	1121.89	J/mol×K	1169.78	Joback Calculated Property
Cp,gas	1165.43	J/mol×K	1209.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to (.+/-.)-Demethylsalvicanol.

Sources

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

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