Chemical Properties of 4-Heptenal (CAS 62238-34-0)

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+

InChI Key

VVGOCOMZRGWHPI-ONEGZZNKSA-N

Formula

C7H12O

SMILES

CCC=CCCC=O

Molecular Weight¹

112.17

CAS

62238-34-0

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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
ω	0.3607		Relay (1.0) Calculated Property
ΔfG°	-11.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-209.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.38	kJ/mol	Joback Calculated Property
ΔvapH°	47.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-1.37		Relay (1.0) Calculated Property
logPoct/wat	1.932		Crippen Calculated Property
McVol	106.760	ml/mol	McGowan Calculated Property
Pc	3213.68	kPa	Joback Calculated Property
Inp	[870.00; 919.00]
Inp	898.00		NIST
Inp	895.00		NIST
Inp	898.00		NIST
Inp	911.00		NIST
Inp	895.00		NIST
Inp	899.00		NIST
Inp	Outlier 870.00		NIST
Inp	Outlier 870.00		NIST
Inp	919.00		NIST
Inp	901.00		NIST
Inp	902.00		NIST
Inp	898.00		NIST
Inp	889.00		NIST
Inp	895.00		NIST
Inp	898.00		NIST
Inp	919.00		NIST
Ip	[1198.00; 1252.00]
Ip	1243.00		NIST
Ip	1252.00		NIST
Ip	1198.00		NIST
Ip	1252.00		NIST
Tboil	416.09	K	Relay (1.0) Calculated Property
Tc	612.42	K	Relay (1.0) Calculated Property
Tfus	192.82	K	Relay (1.0) Calculated Property
Vc	0.395	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.89; 340.66]	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			-6.25700e+00
Coefficient B			6.63320e-01
Coefficient C			-4.33800e-04
Coefficient D			1.17400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.89	J/mol×K	273.00	Calculated Property
Cp,gas	179.32	J/mol×K	353.78	Calculated Property
Cp,gas	209.71	J/mol×K	434.56	Calculated Property
Cp,gas	236.44	J/mol×K	515.33	Calculated Property
Cp,gas	259.87	J/mol×K	596.11	Calculated Property
Cp,gas	280.39	J/mol×K	676.89	Calculated Property
Cp,gas	298.35	J/mol×K	757.67	Calculated Property
Cp,gas	314.14	J/mol×K	838.44	Calculated Property
Cp,gas	328.12	J/mol×K	919.22	Calculated Property
Cp,gas	340.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0042661; 0.0002606]	Pa×s	[205.57; 415.13]	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			-1.09950e+01
Coefficient B			1.13843e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			205.57
Temperature range, max.			415.13
η	0.0042661	Pa×s	205.57	Calculated Property
η	0.0024285	Pa×s	228.85	Calculated Property
η	0.0015340	Pa×s	252.14	Calculated Property
η	0.0010473	Pa×s	275.42	Calculated Property
η	0.0007588	Pa×s	298.71	Calculated Property
η	0.0005760	Pa×s	321.99	Calculated Property
η	0.0004538	Pa×s	345.28	Calculated Property
η	0.0003685	Pa×s	368.56	Calculated Property
η	0.0003067	Pa×s	391.84	Calculated Property
η	0.0002606	Pa×s	415.13	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[328.32; 458.31]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.55564e+01
Coefficient B			-4.04756e+03
Coefficient C			-6.32340e+01
Temperature range, min.			328.32
Temperature range, max.			458.31
Pvap	1.33	kPa	328.32	Calculated Property
Pvap	2.93	kPa	342.76	Calculated Property
Pvap	5.98	kPa	357.21	Calculated Property
Pvap	11.39	kPa	371.65	Calculated Property
Pvap	20.49	kPa	386.09	Calculated Property
Pvap	35.05	kPa	400.54	Calculated Property
Pvap	57.36	kPa	414.98	Calculated Property
Pvap	90.31	kPa	429.42	Calculated Property
Pvap	137.37	kPa	443.87	Calculated Property
Pvap	202.64	kPa	458.31	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptenal.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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