Chemical Properties of Cinnamaldehyde, «alpha»-pentyl- (CAS 122-40-7)

InChI

InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

InChI Key

HMKKIXGYKWDQSV-KAMYIIQDSA-N

Formula

C14H18O

SMILES

CCCCCC(C=O)=Cc1ccccc1

Molecular Weight¹

202.29

CAS

122-40-7

Other Names

• Heptanal, 2-(phenylmethylene)-
• «alpha»-Amyl-«beta»-phenylacrolein
• «alpha»-Amylcinnamaldehyde
• «alpha»-Pentylcinnamaldehyde
• Amylcinnamaldehyde
• Flomine
• Jasminal
• Jasminaldehyde
• «alpha»-Amylcinnamic aldehyde
• «alpha»-n-Amylcinnamaldehyde
• Amylcinnamic aldehyde
• Heptanal, 2-benzylidene-
• «alpha»-n-Amylcinnamic aldehyde
• 2-(Phenylmethylene)heptanal
• 2-Benzylideneheptanal
• Amylcinnamic acid aldehyde
• Cinnamaldehyde, «alpha»-amyl-
• Jasmine aldehyde
• NSC 6649
• Pentylcinnamaldehyde
• Amyl cinnamal
• Jasmal

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.24	kJ/mol	Joback Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
logPoct/wat	3.849		Crippen Calculated Property
McVol	181.630	ml/mol	McGowan Calculated Property
Inp	[1598.00; 1672.00]
Inp	1615.10		NIST
Inp	1645.00		NIST
Inp	1672.00		NIST
Inp	1631.00		NIST
Inp	1598.00		NIST
Inp	1598.00		NIST
Inp	1672.00		NIST
Inp	1645.00		NIST
Inp	1615.10		NIST
I	[2247.00; 2247.00]
I	2247.00		NIST
I	2247.00		NIST
Tboil	561.70	K	NIST
Tfus	272.84	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[446.88; 529.91]	J/mol×K	[599.10; 808.30]
Cp,gas	446.88	J/mol×K	599.10	Joback Calculated Property
Cp,gas	463.04	J/mol×K	633.97	Joback Calculated Property
Cp,gas	478.20	J/mol×K	668.83	Joback Calculated Property
Cp,gas	492.41	J/mol×K	703.70	Joback Calculated Property
Cp,gas	505.72	J/mol×K	738.57	Joback Calculated Property
Cp,gas	518.21	J/mol×K	773.44	Joback Calculated Property
Cp,gas	529.91	J/mol×K	808.30	Joback Calculated Property
ΔvapH	75.30	kJ/mol	307.50	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Cinnamaldehyde, «alpha»-pentyl-.

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

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.