Chemical Properties of neoabietinol (CAS 640-42-6)

InChI

InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3

InChI Key

MUBMRBNHMHINMF-UHFFFAOYSA-N

Formula

C20H32O

SMILES

CC(C)=C1C=C2CCC3C(C)(CO)CCCC3(C)C2CC1

Molecular Weight¹

288.47

CAS

640-42-6

• 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°	141.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-298.07	kJ/mol	Joback Calculated Property
ΔfusH°	23.87	kJ/mol	Joback Calculated Property
ΔvapH°	76.60	kJ/mol	Joback Calculated Property
log10WS	-5.88		Crippen Calculated Property
logPoct/wat	5.258		Crippen Calculated Property
McVol	257.350	ml/mol	McGowan Calculated Property
Pc	1708.95	kPa	Joback Calculated Property
Inp	[2400.00; 2504.90]
Inp	2504.90		NIST
Inp	2400.00		NIST
Inp	2406.00		NIST
Inp	2504.90		NIST
Inp	2455.00		NIST
Tboil	797.22	K	Joback Calculated Property
Tc	1017.18	K	Joback Calculated Property
Tfus	465.44	K	Joback Calculated Property
Vc	0.971	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[844.03; 982.16]	J/mol×K	[797.22; 1017.18]
Cp,gas	844.03	J/mol×K	797.22	Joback Calculated Property
Cp,gas	866.71	J/mol×K	833.88	Joback Calculated Property
Cp,gas	889.15	J/mol×K	870.54	Joback Calculated Property
Cp,gas	911.64	J/mol×K	907.20	Joback Calculated Property
Cp,gas	934.46	J/mol×K	943.86	Joback Calculated Property
Cp,gas	957.87	J/mol×K	980.52	Joback Calculated Property
Cp,gas	982.16	J/mol×K	1017.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to neoabietinol.

Sources

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

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