Chemical Properties of Benzenepropanal, 4-(1,1-dimethylethyl)- (CAS 18127-01-0)

InChI

InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3

InChI Key

FZJUFJKVIYFBSY-UHFFFAOYSA-N

Formula

C13H18O

SMILES

CC(C)(C)c1ccc(CCC=O)cc1

Molecular Weight¹

190.28

CAS

18127-01-0

Other Names

• Bourgeonal
• p-tert-Butyldihydrocinnamaldehyde
• 4-(1,1-Dimethylethyl)benzenepropanal
• p-tert-Butyl phenylpropyl-aldehyde 1
• 3-(4-tert-butylphenyl)propionaldehyde
• Propanal, 3-(4-(1,1-dimethylethyl)phenyl)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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°	64.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-180.92	kJ/mol	Joback Calculated Property
ΔfusH°	17.95	kJ/mol	Joback Calculated Property
ΔvapH°	52.89	kJ/mol	Joback Calculated Property
log10WS	-3.29		Crippen Calculated Property
logPoct/wat	3.116		Crippen Calculated Property
McVol	171.840	ml/mol	McGowan Calculated Property
Pc	2363.37	kPa	Joback Calculated Property
Inp	[1212.00; 1212.00]
Inp	1212.00		NIST
Inp	1212.00		NIST
I	[2030.00; 2030.00]
I	2030.00		NIST
I	2030.00		NIST
Tboil	573.93	K	Joback Calculated Property
Tc	787.33	K	Joback Calculated Property
Tfus	319.63	K	Joback Calculated Property
Vc	0.661	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[420.39; 504.61]	J/mol×K	[573.93; 787.33]
Cp,gas	420.39	J/mol×K	573.93	Joback Calculated Property
Cp,gas	436.90	J/mol×K	609.50	Joback Calculated Property
Cp,gas	452.34	J/mol×K	645.06	Joback Calculated Property
Cp,gas	466.78	J/mol×K	680.63	Joback Calculated Property
Cp,gas	480.26	J/mol×K	716.20	Joback Calculated Property
Cp,gas	492.85	J/mol×K	751.77	Joback Calculated Property
Cp,gas	504.61	J/mol×K	787.33	Joback Calculated Property
η	[0.0002032; 0.0030332]	Pa×s	[319.63; 573.93]
η	0.0030332	Pa×s	319.63	Joback Calculated Property
η	0.0014850	Pa×s	362.01	Joback Calculated Property
η	0.0008444	Pa×s	404.40	Joback Calculated Property
η	0.0005345	Pa×s	446.78	Joback Calculated Property
η	0.0003662	Pa×s	489.16	Joback Calculated Property
η	0.0002665	Pa×s	531.55	Joback Calculated Property
η	0.0002032	Pa×s	573.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzenepropanal, 4-(1,1-dimethylethyl)-.

Sources

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

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