Chemical Properties of Heptanedioic acid (CAS 111-16-0)

InChI

InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

InChI Key

WLJVNTCWHIRURA-UHFFFAOYSA-N

Formula

C7H12O4

SMILES

O=C(O)CCCCCC(=O)O

Molecular Weight¹

160.17

CAS

111-16-0

Other Names

• 1,5-Pentanedicarboxylic acid
• 1,7-Heptanedioic acid
• Heptandioic acid
• Heptane-1,7-dioic acid
• Pentane-1,5-dicarboxylic acid
• Pileric acid
• Pimelic acid

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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
ΔcH°solid	-3460.20 ± 1.00	kJ/mol	NIST
ΔfG°	-523.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-717.43	kJ/mol	Joback Calculated Property
ΔfusH°	1.50	kJ/mol	Vaporiz...
ΔsubH°	139.90 ± 1.00	kJ/mol	NIST
ΔvapH°	112.00 ± 0.80	kJ/mol	NIST
log10WS	-0.25		Aq. Sol...
logPoct/wat	1.106		Crippen Calculated Property
McVol	124.370	ml/mol	McGowan Calculated Property
Pc	3280.00	kPa	Critica...
Tboil	651.66	K	Joback Calculated Property
Tc	824.91	K	Joback Calculated Property
Tfus	[377.50; 378.48]	K
Tfus	378.48	K	Aq. Sol...
Tfus	377.50 ± 0.40	K	NIST
Tfus	377.50 ± 0.30	K	NIST
Tfus	378.00 ± 1.50	K	NIST
Tfus	377.50 ± 0.50	K	NIST
Vc	0.477	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.31; 365.90]	J/mol×K	[651.66; 824.91]
Cp,gas	324.31	J/mol×K	651.66	Joback Calculated Property
Cp,gas	332.16	J/mol×K	680.54	Joback Calculated Property
Cp,gas	339.63	J/mol×K	709.41	Joback Calculated Property
Cp,gas	346.73	J/mol×K	738.29	Joback Calculated Property
Cp,gas	353.47	J/mol×K	767.16	Joback Calculated Property
Cp,gas	359.85	J/mol×K	796.04	Joback Calculated Property
Cp,gas	365.90	J/mol×K	824.91	Joback Calculated Property
η	[0.0000300; 0.0046419]	Pa×s	[390.15; 651.66]
η	0.0046419	Pa×s	390.15	Joback Calculated Property
η	0.0013136	Pa×s	433.73	Joback Calculated Property
η	0.0004681	Pa×s	477.32	Joback Calculated Property
η	0.0001983	Pa×s	520.90	Joback Calculated Property
η	0.0000959	Pa×s	564.49	Joback Calculated Property
η	0.0000515	Pa×s	608.08	Joback Calculated Property
η	0.0000300	Pa×s	651.66	Joback Calculated Property
ΔfusH	[23.70; 27.62]	kJ/mol	[368.20; 377.50]
ΔfusH	23.70	kJ/mol	368.20	NIST
ΔfusH	27.62	kJ/mol	377.50	NIST
ΔsubH	[80.80; 178.00]	kJ/mol	[291.50; 345.50]
ΔsubH	124.00	kJ/mol	291.50	NIST
ΔsubH	178.00	kJ/mol	298.00	NIST
ΔsubH	80.80	kJ/mol	327.00	NIST
ΔsubH	153.00 ± 4.00	kJ/mol	345.50	NIST
ΔvapH	88.60	kJ/mol	525.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[486.20; 627.48]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.86116e+01
Coefficient B			-6.85336e+03
Coefficient C			-1.12189e+02
Temperature range, min.			486.20
Temperature range, max.			627.48
Pvap	1.33	kPa	486.20	Calculated Property
Pvap	2.79	kPa	501.90	Calculated Property
Pvap	5.51	kPa	517.60	Calculated Property
Pvap	10.35	kPa	533.29	Calculated Property
Pvap	18.57	kPa	548.99	Calculated Property
Pvap	32.01	kPa	564.69	Calculated Property
Pvap	53.19	kPa	580.39	Calculated Property
Pvap	85.51	kPa	596.08	Calculated Property
Pvap	133.45	kPa	611.78	Calculated Property
Pvap	202.67	kPa	627.48	Calculated Property
Pvap	[0.11; 100.56]	kPa	[436.15; 615.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.24988e+02
Coefficient B			-1.64286e+04
Coefficient C			-1.48852e+01
Coefficient D			5.07361e-06
Temperature range, min.			436.15
Temperature range, max.			615.15
Pvap	0.11	kPa	436.15	Calculated Property
Pvap	0.33	kPa	456.04	Calculated Property
Pvap	0.86	kPa	475.93	Calculated Property
Pvap	2.06	kPa	495.82	Calculated Property
Pvap	4.55	kPa	515.71	Calculated Property
Pvap	9.40	kPa	535.59	Calculated Property
Pvap	18.29	kPa	555.48	Calculated Property
Pvap	33.76	kPa	575.37	Calculated Property
Pvap	59.47	kPa	595.26	Calculated Property
Pvap	100.56	kPa	615.15	Calculated Property

Similar Compounds

Find more compounds similar to Heptanedioic acid.

Mixtures

• Heptanedioic acid + 1-Decanol + Water
• Ethanol + Heptanedioic acid
• Heptanedioic acid + Acetic acid
• Heptanedioic acid + Acetone
• Heptanedioic acid + Ethyl Acetate
• Heptanedioic acid + Water
• Heptanedioic acid + Tetrahydrofuran
• Heptanedioic acid + Ethyl ether
• Heptanedioic acid + Methyl Alcohol

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Reactive extraction of pimelic (heptanedioic) acid from dilute aqueous solutions using trioctylamine in decan-1-ol
• Vaporization, fusion and sublimation enthalpies of the dicarboxylic acids from C4 to C14 and C16
• An odd-even effect on solubility of dicarboxylic acids in organic solvents
• Critical Temperatures and Pressures of Straight-Chain Saturated Dicarboxylic Acids (C4 to C14)
• Measurement and Correlation of Solubility of Pimelic Acid in Ether, Tetrahydrofuran, Ethanol, and Methanol
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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