Chemical Properties of 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1«alpha»,4a«beta»,10a«alpha»)]- (CAS 13601-88-2)

InChI

InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18?,19-,20?/m1/s1

InChI Key

YCLCHPWRGSDZKL-IOJLRTSASA-N

Formula

C20H28O

SMILES

CC(C)c1ccc2c(c1)CCC1C(C)(C=O)CCCC21C

Molecular Weight¹

284.44

CAS

13601-88-2

Other Names

• (1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde
• Podocarpa-8,11,13-trien-15-al, 13-isopropyl-
• Dehydroabietal
• Dehydroabietic aldehyde
• Dehydroabietinal
• Abietaldehyde, dehydro-

• 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°	187.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-189.98	kJ/mol	Joback Calculated Property
ΔfusH°	20.13	kJ/mol	Joback Calculated Property
ΔvapH°	67.61	kJ/mol	Joback Calculated Property
log10WS	-5.45		Crippen Calculated Property
logPoct/wat	5.019		Crippen Calculated Property
McVol	248.750	ml/mol	McGowan Calculated Property
Pc	1753.60	kPa	Joback Calculated Property
Inp	[2221.00; 2275.00]
Inp	Outlier 2226.00		NIST
Inp	Outlier 2221.00		NIST
Inp	2263.00		NIST
Inp	2268.00		NIST
Inp	2263.00		NIST
Inp	2270.00		NIST
Inp	2259.00		NIST
Inp	2260.00		NIST
Inp	2265.00		NIST
Inp	2265.00		NIST
Inp	2263.00		NIST
Inp	2263.00		NIST
Inp	2275.00		NIST
Inp	2270.00		NIST
I	[2976.00; 2981.00]
I	2981.00		NIST
I	2976.00		NIST
Tboil	759.69	K	Joback Calculated Property
Tc	996.72	K	Joback Calculated Property
Tfus	466.02	K	Joback Calculated Property
Vc	0.952	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[764.98; 900.19]	J/mol×K	[759.69; 996.72]
Cp,gas	764.98	J/mol×K	759.69	Joback Calculated Property
Cp,gas	787.50	J/mol×K	799.19	Joback Calculated Property
Cp,gas	809.58	J/mol×K	838.70	Joback Calculated Property
Cp,gas	831.56	J/mol×K	878.20	Joback Calculated Property
Cp,gas	853.76	J/mol×K	917.71	Joback Calculated Property
Cp,gas	876.53	J/mol×K	957.21	Joback Calculated Property
Cp,gas	900.19	J/mol×K	996.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1«alpha»,4a«beta»,10a«alpha»)]-.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.