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_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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-170.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.95	kJ/mol	Joback Calculated Property
ΔvapH°	67.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.59	eV	Relay (1.0) 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	542.12	K	Relay (1.0) Calculated Property
Tc	758.56	K	Relay (1.0) Calculated Property
Tfus	269.72	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[230.01; 560.69]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.16080e+01
Coefficient B			1.20076e+00
Coefficient C			-8.12360e-04
Coefficient D			2.13900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.01	J/mol×K	273.00	Calculated Property
Cp,gas	290.99	J/mol×K	353.78	Calculated Property
Cp,gas	344.34	J/mol×K	434.56	Calculated Property
Cp,gas	390.72	J/mol×K	515.33	Calculated Property
Cp,gas	430.82	J/mol×K	596.11	Calculated Property
Cp,gas	465.31	J/mol×K	676.89	Calculated Property
Cp,gas	494.86	J/mol×K	757.67	Calculated Property
Cp,gas	520.16	J/mol×K	838.44	Calculated Property
Cp,gas	541.88	J/mol×K	919.22	Calculated Property
Cp,gas	560.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030332; 0.0002336]	Pa×s	[319.63; 551.33]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.18985e+01
Coefficient B			1.94985e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			319.63
Temperature range, max.			551.33
η	0.0030332	Pa×s	319.63	Calculated Property
η	0.0019250	Pa×s	345.37	Calculated Property
η	0.0013012	Pa×s	371.12	Calculated Property
η	0.0009254	Pa×s	396.86	Calculated Property
η	0.0006860	Pa×s	422.61	Calculated Property
η	0.0005264	Pa×s	448.35	Calculated Property
η	0.0004156	Pa×s	474.09	Calculated Property
η	0.0003363	Pa×s	499.84	Calculated Property
η	0.0002778	Pa×s	525.58	Calculated Property
η	0.0002336	Pa×s	551.33	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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