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

• ω : Acentric Factor.
• 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).
• 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	0.8840		Relay (1.0) Calculated Property
ΔcH°solid	-3460.20 ± 1.00	kJ/mol	NIST
ΔfG°	-679.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-864.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	1.50	kJ/mol	Vaporization, fusion and sublimation enthalpies of the dicarboxylic acids from C4 to C14 and C16
ΔsubH°	139.90 ± 1.00	kJ/mol	NIST
ΔvapH°	112.00 ± 0.80	kJ/mol	NIST
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	-0.25		Aq. Solubility Prediction
logPoct/wat	1.106		Crippen Calculated Property
McVol	124.370	ml/mol	McGowan Calculated Property
Pc	3280.00	kPa	Critical Temperatures and Pressures of Straight-Chain Saturated Dicarboxylic Acids (C4 to C14)
Tboil	537.64	K	Relay (1.0) Calculated Property
Tc	756.94	K	Relay (1.0) Calculated Property
Tfus	[377.50; 378.48]	K
Tfus	378.48	K	Aq. Solubility Prediction
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	0.476	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
Cp,gas	[181.22; 402.03]	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			5.72500e+00
Coefficient B			7.70400e-01
Coefficient C			-5.02200e-04
Coefficient D			1.28100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.22	J/mol×K	273.00	Calculated Property
Cp,gas	221.09	J/mol×K	353.78	Calculated Property
Cp,gas	256.18	J/mol×K	434.56	Calculated Property
Cp,gas	286.90	J/mol×K	515.33	Calculated Property
Cp,gas	313.65	J/mol×K	596.11	Calculated Property
Cp,gas	336.83	J/mol×K	676.89	Calculated Property
Cp,gas	356.86	J/mol×K	757.67	Calculated Property
Cp,gas	374.13	J/mol×K	838.44	Calculated Property
Cp,gas	389.05	J/mol×K	919.22	Calculated Property
Cp,gas	402.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035538; 0.0003123]	Pa×s	[377.80; 596.27]	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			-1.22768e+01
Coefficient B			2.50744e+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.			377.80
Temperature range, max.			596.27
η	0.0035538	Pa×s	377.80	Calculated Property
η	0.0023805	Pa×s	402.07	Calculated Property
η	0.0016690	Pa×s	426.34	Calculated Property
η	0.0012158	Pa×s	450.62	Calculated Property
η	0.0009148	Pa×s	474.89	Calculated Property
η	0.0007077	Pa×s	499.17	Calculated Property
η	0.0005606	Pa×s	523.44	Calculated Property
η	0.0004534	Pa×s	547.72	Calculated Property
η	0.0003733	Pa×s	571.99	Calculated Property
η	0.0003123	Pa×s	596.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[486.20; 627.48]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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 Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.24988e+02
Coefficient B			-1.64286e+04
Coefficient C			-1.48852e+01
Coefficient D			5.07361e-06
Coefficient E			0.00000e+00
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
Pvap	[0.13; 101.78]	kPa	[436.60; 615.30]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.99734e+01
Coefficient B			-9.07982e+03
Coefficient C			-2.38020e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			436.60
Temperature range, max.			615.30
Pvap	0.13	kPa	436.60	Calculated Property
Pvap	0.36	kPa	456.46	Calculated Property
Pvap	0.91	kPa	476.31	Calculated Property
Pvap	2.12	kPa	496.17	Calculated Property
Pvap	4.60	kPa	516.02	Calculated Property
Pvap	9.41	kPa	535.88	Calculated Property
Pvap	18.24	kPa	555.73	Calculated Property
Pvap	33.72	kPa	575.59	Calculated Property
Pvap	59.72	kPa	595.44	Calculated Property
Pvap	101.78	kPa	615.30	Calculated Property

Similar Compounds

Find more compounds similar to Heptanedioic acid.

Mixtures

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

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• 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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