Chemical Properties of Acetic acid, dichloro-, heptyl ester (CAS 83004-97-1)

InChI

InChI=1S/C9H16Cl2O2/c1-2-3-4-5-6-7-13-9(12)8(10)11/h8H,2-7H2,1H3

InChI Key

DABKLGRTFPUJHU-UHFFFAOYSA-N

Formula

C9H16Cl2O2

SMILES

CCCCCCCOC(=O)C(Cl)Cl

Molecular Weight¹

227.13

CAS

83004-97-1

Other Names

• Dichloroacetic acid, heptyl ester
• 1-Heptanol, dichloroacetate
• Heptyl dichloroacetate

• ω : Acentric Factor.
• 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).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (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	0.6015		Relay (1.0) Calculated Property
ΔfH°gas	-573.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.31	kJ/mol	Joback Calculated Property
ΔvapH°	63.25	kJ/mol	Relay (1.0) Calculated Property
IE	10.35	eV	Relay (1.0) Calculated Property
log10WS	-3.78		Relay (1.0) Calculated Property
logPoct/wat	3.304		Crippen Calculated Property
McVol	169.590	ml/mol	McGowan Calculated Property
Pc	2177.49	kPa	Joback Calculated Property
Inp	[1364.00; 1399.00]
Inp	1372.00		NIST
Inp	1376.00		NIST
Inp	1374.00		NIST
Inp	1372.00		NIST
Inp	1364.00		NIST
Inp	1380.00		NIST
Inp	Outlier 1399.00		NIST
Inp	1385.20		NIST
Inp	1372.00		NIST
Inp	1380.00		NIST
I	[1848.00; 1860.00]
I	1848.00		NIST
I	1856.00		NIST
I	1860.00		NIST
I	1848.00		NIST
Tboil	507.45	K	Relay (1.0) Calculated Property
Tc	706.57	K	Relay (1.0) Calculated Property
Tfus	243.97	K	Relay (1.0) Calculated Property
Vc	0.633	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[375.93; 443.91]	J/mol×K	[538.16; 723.16]
Cp,gas	375.93	J/mol×K	538.16	Joback Calculated Property
Cp,gas	388.74	J/mol×K	568.99	Joback Calculated Property
Cp,gas	400.95	J/mol×K	599.83	Joback Calculated Property
Cp,gas	412.56	J/mol×K	630.66	Joback Calculated Property
Cp,gas	423.59	J/mol×K	661.49	Joback Calculated Property
Cp,gas	434.03	J/mol×K	692.33	Joback Calculated Property
Cp,gas	443.91	J/mol×K	723.16	Joback Calculated Property
η	[0.0002007; 0.0056847]	Pa×s	[278.36; 538.16]
η	0.0056847	Pa×s	278.36	Joback Calculated Property
η	0.0022375	Pa×s	321.66	Joback Calculated Property
η	0.0010988	Pa×s	364.96	Joback Calculated Property
η	0.0006275	Pa×s	408.26	Joback Calculated Property
η	0.0003989	Pa×s	451.56	Joback Calculated Property
η	0.0002746	Pa×s	494.86	Joback Calculated Property
η	0.0002007	Pa×s	538.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, dichloro-, heptyl ester.

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