Chemical Properties of Benzeneacetic acid, 4-chloro-, tridec-2-yn-1-yl ester

InChI

InChI=1S/C21H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-21(23)18-19-13-15-20(22)16-14-19/h13-16H,2-10,17-18H2,1H3

InChI Key

YUBBPVFTUZYXFF-UHFFFAOYSA-N

Formula

C21H29ClO2

SMILES

CCCCCCCCCCC#CCOC(=O)Cc1ccc(Cl)cc1

Molecular Weight¹

348.91

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_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°	185.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-239.95	kJ/mol	Joback Calculated Property
ΔfusH°	53.90	kJ/mol	Joback Calculated Property
ΔvapH°	80.97	kJ/mol	Joback Calculated Property
log10WS	-7.06		Crippen Calculated Property
logPoct/wat	5.960		Crippen Calculated Property
McVol	294.070	ml/mol	McGowan Calculated Property
Pc	1323.28	kPa	Joback Calculated Property
Inp	[2608.00; 2608.00]
Inp	2608.00		NIST
Inp	2608.00		NIST
Tboil	834.26	K	Joback Calculated Property
Tc	1042.88	K	Joback Calculated Property
Tfus	573.55	K	Joback Calculated Property
Vc	1.139	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[865.70; 950.31]	J/mol×K	[834.26; 1042.88]
Cp,gas	865.70	J/mol×K	834.26	Joback Calculated Property
Cp,gas	882.42	J/mol×K	869.03	Joback Calculated Property
Cp,gas	898.03	J/mol×K	903.80	Joback Calculated Property
Cp,gas	912.59	J/mol×K	938.57	Joback Calculated Property
Cp,gas	926.12	J/mol×K	973.34	Joback Calculated Property
Cp,gas	938.69	J/mol×K	1008.11	Joback Calculated Property
Cp,gas	950.31	J/mol×K	1042.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, 4-chloro-, tridec-2-yn-1-yl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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