Chemical Properties of «alpha»-Butylcinnamic aldehyde (CAS 7492-44-6)

InChI

InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+

InChI Key

GFBCBQNBXRPRQD-JLHYYAGUSA-N

Formula

C13H16O

SMILES

CCCCC(C=O)=Cc1ccccc1

Molecular Weight¹

188.27

CAS

7492-44-6

Other Names

• «alpha»-butylcinnamaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.65	kJ/mol	Joback Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
logPoct/wat	3.459		Crippen Calculated Property
McVol	167.540	ml/mol	McGowan Calculated Property
Inp	[1535.00; 1535.00]
Inp	1535.00		NIST
Inp	1535.00		NIST
Ip	[2160.00; 2160.00]
Ip	2160.00		NIST
Ip	2160.00		NIST
Tboil	550.01	K	Relay (1.0) Calculated Property
Tfus	264.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[215.07; 531.41]	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			-4.53070e+01
Coefficient B			1.15432e+00
Coefficient C			-7.93700e-04
Coefficient D			2.16100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.07	J/mol×K	273.00	Calculated Property
Cp,gas	273.30	J/mol×K	353.78	Calculated Property
Cp,gas	324.16	J/mol×K	434.56	Calculated Property
Cp,gas	368.35	J/mol×K	515.33	Calculated Property
Cp,gas	406.53	J/mol×K	596.11	Calculated Property
Cp,gas	439.40	J/mol×K	676.89	Calculated Property
Cp,gas	467.64	J/mol×K	757.67	Calculated Property
Cp,gas	491.94	J/mol×K	838.44	Calculated Property
Cp,gas	512.97	J/mol×K	919.22	Calculated Property
Cp,gas	531.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Butylcinnamic aldehyde.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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