Chemical Properties of 1,2-Benzenedicarboxylic acid, diheptyl ester (CAS 3648-21-3)

InChI

InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

InChI Key

JQCXWCOOWVGKMT-UHFFFAOYSA-N

Formula

C22H34O4

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC

Molecular Weight¹

362.50

CAS

3648-21-3

Other Names

• Di-n-heptyl phthalate
• Diheptyl phthalate
• Heptyl phthalate
• Phthalic acid, diheptyl ester
• diheptyl 1,2-benzenedicarboxylate
• diheptyl benzene-1,2-dicarboxylate

• 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).
• 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).
• I_np : Non-polar retention indices.
• 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
ΔfG°	-230.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-761.95	kJ/mol	Joback Calculated Property
ΔfusH°	51.96	kJ/mol	Joback Calculated Property
ΔvapH°	85.82	kJ/mol	Joback Calculated Property
log10WS	-8.56		Aq. Sol...
logPoct/wat	5.941		Crippen Calculated Property
McVol	311.960	ml/mol	McGowan Calculated Property
Pc	1240.00	kPa	Critica...
Inp	[416.50; 2500.00]
Inp	2494.00		NIST
Inp	2495.00		NIST
Inp	2497.00		NIST
Inp	2472.00		NIST
Inp	2500.00		NIST
Inp	2485.00		NIST
Inp	2485.00		NIST
Inp	2453.00		NIST
Inp	2497.00		NIST
Inp	2494.00		NIST
Inp	2497.00		NIST
Inp	2500.00		NIST
Inp	Outlier 416.50		NIST
Inp	Outlier 416.50		NIST
Inp	2494.00		NIST
Tboil	887.00	K	Joback Calculated Property
Tc	1090.20	K	Joback Calculated Property
Tfus	520.96	K	Joback Calculated Property
Vc	1.208	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[997.29; 1078.77]	J/mol×K	[887.00; 1090.20]
Cp,gas	997.29	J/mol×K	887.00	Joback Calculated Property
Cp,gas	1013.85	J/mol×K	920.87	Joback Calculated Property
Cp,gas	1029.18	J/mol×K	954.73	Joback Calculated Property
Cp,gas	1043.31	J/mol×K	988.60	Joback Calculated Property
Cp,gas	1056.27	J/mol×K	1022.47	Joback Calculated Property
Cp,gas	1068.08	J/mol×K	1056.33	Joback Calculated Property
Cp,gas	1078.77	J/mol×K	1090.20	Joback Calculated Property
η	[0.0000413; 0.0004813]	Pa×s	[520.96; 887.00]
η	0.0004813	Pa×s	520.96	Joback Calculated Property
η	0.0002579	Pa×s	581.97	Joback Calculated Property
η	0.0001556	Pa×s	642.97	Joback Calculated Property
η	0.0001024	Pa×s	703.98	Joback Calculated Property
η	0.0000721	Pa×s	764.99	Joback Calculated Property
η	0.0000534	Pa×s	825.99	Joback Calculated Property
η	0.0000413	Pa×s	887.00	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1,2-Benzenedicarboxylic acid, diheptyl ester.

Sources

• Crippen Method
• Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.