Chemical Properties of 6-Heptenoic acid (CAS 1119-60-4)

InChI

InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)

InChI Key

RWNJOXUVHRXHSD-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

C=CCCCCC(=O)O

Molecular Weight¹

128.17

CAS

1119-60-4

Other Names

• hept-6-enoic acid

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.6826		Relay (1.0) Calculated Property
ΔfG°	-248.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-417.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.75	kJ/mol	Joback Calculated Property
ΔvapH°	76.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-1.28		Relay (1.0) Calculated Property
logPoct/wat	1.817		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	3231.98	kPa	Joback Calculated Property
Tboil	[496.20; 499.20]	K
Tboil	496.20	K	NIST
Tboil	499.20	K	NIST
Tc	687.75	K	Relay (1.0) Calculated Property
Tfus	266.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.410	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.79; 362.73]	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			-1.86600e+00
Coefficient B			6.99600e-01
Coefficient C			-4.52500e-04
Coefficient D			1.17500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.79	J/mol×K	273.00	Calculated Property
Cp,gas	194.21	J/mol×K	353.78	Calculated Property
Cp,gas	226.34	J/mol×K	434.56	Calculated Property
Cp,gas	254.57	J/mol×K	515.33	Calculated Property
Cp,gas	279.27	J/mol×K	596.11	Calculated Property
Cp,gas	300.80	J/mol×K	676.89	Calculated Property
Cp,gas	319.54	J/mol×K	757.67	Calculated Property
Cp,gas	335.86	J/mol×K	838.44	Calculated Property
Cp,gas	350.14	J/mol×K	919.22	Calculated Property
Cp,gas	362.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0053316; 0.0003183]	Pa×s	[266.90; 484.89]	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			-1.15036e+01
Coefficient B			1.67334e+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.			266.90
Temperature range, max.			484.89
η	0.0053316	Pa×s	266.90	Calculated Property
η	0.0031647	Pa×s	291.12	Calculated Property
η	0.0020351	Pa×s	315.34	Calculated Property
η	0.0013938	Pa×s	339.56	Calculated Property
η	0.0010040	Pa×s	363.78	Calculated Property
η	0.0007534	Pa×s	388.00	Calculated Property
η	0.0005847	Pa×s	412.22	Calculated Property
η	0.0004668	Pa×s	436.45	Calculated Property
η	0.0003816	Pa×s	460.67	Calculated Property
η	0.0003183	Pa×s	484.89	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[381.32; 542.12]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47281e+01
Coefficient B			-4.35246e+03
Coefficient C			-7.99140e+01
Temperature range, min.			381.32
Temperature range, max.			542.12
Pvap	1.33	kPa	381.32	Calculated Property
Pvap	2.99	kPa	399.19	Calculated Property
Pvap	6.16	kPa	417.05	Calculated Property
Pvap	11.80	kPa	434.92	Calculated Property
Pvap	21.23	kPa	452.79	Calculated Property
Pvap	36.20	kPa	470.65	Calculated Property
Pvap	58.92	kPa	488.52	Calculated Property
Pvap	92.05	kPa	506.39	Calculated Property
Pvap	138.76	kPa	524.25	Calculated Property
Pvap	202.63	kPa	542.12	Calculated Property

Similar Compounds

Find more compounds similar to 6-Heptenoic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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