Chemical Properties of (1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde (CAS 13508-03-7)

InChI

InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3

InChI Key

MDWQSNIQXHNTCK-UHFFFAOYSA-N

Formula

C20H30O

SMILES

CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2

Molecular Weight¹

286.45

CAS

13508-03-7

Other Names

• Palustral
• Palustrinal

• 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°	157.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.76	kJ/mol	Joback Calculated Property
ΔfusH°	18.91	kJ/mol	Joback Calculated Property
ΔvapH°	67.31	kJ/mol	Joback Calculated Property
log10WS	-5.90		Crippen Calculated Property
logPoct/wat	5.465		Crippen Calculated Property
McVol	253.050	ml/mol	McGowan Calculated Property
Pc	1701.90	kPa	Joback Calculated Property
Inp	[2200.00; 2245.20]
Inp	2204.00		NIST
Inp	2204.00		NIST
Inp	2200.00		NIST
Inp	2245.20		NIST
I	[2845.00; 2854.00]
I	2845.00		NIST
I	2854.00		NIST
Tboil	760.53	K	Joback Calculated Property
Tc	995.64	K	Joback Calculated Property
Tfus	465.26	K	Joback Calculated Property
Vc	0.966	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[791.07; 930.75]	J/mol×K	[760.53; 995.64]
Cp,gas	791.07	J/mol×K	760.53	Joback Calculated Property
Cp,gas	814.51	J/mol×K	799.72	Joback Calculated Property
Cp,gas	837.46	J/mol×K	838.90	Joback Calculated Property
Cp,gas	860.23	J/mol×K	878.09	Joback Calculated Property
Cp,gas	883.15	J/mol×K	917.27	Joback Calculated Property
Cp,gas	906.55	J/mol×K	956.46	Joback Calculated Property
Cp,gas	930.75	J/mol×K	995.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde.

Sources

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

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