Chemical Properties of Heptanoic acid, 2,5-diethyl- (CAS 54774-84-4)

InChI

InChI=1S/C11H22O2/c1-4-9(5-2)7-8-10(6-3)11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)

InChI Key

XQWMZYYVMUUGRU-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCC(CC)CCC(CC)C(=O)O

Molecular Weight¹

186.29

CAS

54774-84-4

Other Names

• 2,5-Diethylheptanoic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-639.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.34	kJ/mol	Joback Calculated Property
ΔvapH°	84.03	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.26		Relay (1.0) Calculated Property
logPoct/wat	3.314		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	2125.60	kPa	Joback Calculated Property
I	[2001.00; 2001.00]
I	2001.00		NIST
I	2001.00		NIST
Tboil	525.59	K	Relay (1.0) Calculated Property
Tc	728.10	K	Relay (1.0) Calculated Property
Tfus	242.72	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[251.83; 598.68]	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			-5.87500e+00
Coefficient B			1.11146e+00
Coefficient C			-6.53600e-04
Coefficient D			1.46700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.83	J/mol×K	273.00	Calculated Property
Cp,gas	312.03	J/mol×K	353.78	Calculated Property
Cp,gas	365.73	J/mol×K	434.56	Calculated Property
Cp,gas	413.40	J/mol×K	515.33	Calculated Property
Cp,gas	455.50	J/mol×K	596.11	Calculated Property
Cp,gas	492.49	J/mol×K	676.89	Calculated Property
Cp,gas	524.84	J/mol×K	757.67	Calculated Property
Cp,gas	553.02	J/mol×K	838.44	Calculated Property
Cp,gas	577.48	J/mol×K	919.22	Calculated Property
Cp,gas	598.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025588; 0.0002417]	Pa×s	[344.33; 547.32]	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			-1.23307e+01
Coefficient B			2.19078e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			344.33
Temperature range, max.			547.32
η	0.0025588	Pa×s	344.33	Calculated Property
η	0.0017305	Pa×s	366.88	Calculated Property
η	0.0012245	Pa×s	389.44	Calculated Property
η	0.0009000	Pa×s	411.99	Calculated Property
η	0.0006829	Pa×s	434.55	Calculated Property
η	0.0005325	Pa×s	457.10	Calculated Property
η	0.0004251	Pa×s	479.66	Calculated Property
η	0.0003462	Pa×s	502.21	Calculated Property
η	0.0002870	Pa×s	524.77	Calculated Property
η	0.0002417	Pa×s	547.32	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, 2,5-diethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.