Chemical Properties of Octanal, 2-(phenylmethylene)- (CAS 101-86-0)

InChI

InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12-

InChI Key

GUUHFMWKWLOQMM-QINSGFPZSA-N

Formula

C15H20O

SMILES

CCCCCCC(C=O)=Cc1ccccc1

Molecular Weight¹

216.32

CAS

101-86-0

Other Names

• Cinnamaldehyde, «alpha»-hexyl-
• «alpha»-n-Hexyl-«beta»-phenylacrolein
• «alpha»-Hexylcinnamaldehyde
• «alpha»-Hexylcinnamic aldehyde
• Hexyl cinnamic aldehyde
• 2-Hexyl-3-phenyl-2-propenal
• 2-Hexyl-3-phenyl-propenal
• n-Hexyl cinnamaldehyde
• 2-(Phenylmethylene)octanal
• 2-Hexylcinnamaldehyde
• NSC 406799
• «alpha»-Hexylcinnamyl aldehyde
• Hexylcinnamaldehyde

• 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_boilr : Boiling point at reduced pressure (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°	159.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-94.55	kJ/mol	Joback Calculated Property
ΔfusH°	29.83	kJ/mol	Joback Calculated Property
ΔvapH°	58.02	kJ/mol	Joback Calculated Property
log10WS	-4.51		Crippen Calculated Property
logPoct/wat	4.239		Crippen Calculated Property
McVol	195.720	ml/mol	McGowan Calculated Property
Pc	2073.65	kPa	Joback Calculated Property
Inp	[1726.20; 1770.00]
Inp	1726.20		NIST
Inp	1728.00		NIST
Inp	1750.00		NIST
Inp	1747.00		NIST
Inp	1746.00		NIST
Inp	1743.00		NIST
Inp	1746.00		NIST
Inp	1764.00		NIST
Inp	1763.00		NIST
Inp	1764.00		NIST
Inp	1765.00		NIST
Inp	1766.00		NIST
Inp	1770.00		NIST
Inp	1746.00		NIST
Inp	1728.00		NIST
Inp	1727.00		NIST
Inp	1726.20		NIST
Inp	1746.00		NIST
Inp	1764.00		NIST
Inp	1770.00		NIST
I	2309.00		NIST
Tboil	621.98	K	Joback Calculated Property
Tc	827.96	K	Joback Calculated Property
Tfus	308.19	K	Joback Calculated Property
Vc	0.765	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[497.60; 583.40]	J/mol×K	[621.98; 827.96]
Cp,gas	497.60	J/mol×K	621.98	Joback Calculated Property
Cp,gas	514.24	J/mol×K	656.31	Joback Calculated Property
Cp,gas	529.87	J/mol×K	690.64	Joback Calculated Property
Cp,gas	544.54	J/mol×K	724.97	Joback Calculated Property
Cp,gas	558.31	J/mol×K	759.30	Joback Calculated Property
Cp,gas	571.25	J/mol×K	793.63	Joback Calculated Property
Cp,gas	583.40	J/mol×K	827.96	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Octanal, 2-(phenylmethylene)-.

Sources

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

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