Chemical Properties of Isophthalic acid, butyl hex-4-yn-3-yl ester

InChI

InChI=1S/C18H22O4/c1-4-7-12-21-17(19)14-10-8-11-15(13-14)18(20)22-16(6-3)9-5-2/h8,10-11,13,16H,4,6-7,12H2,1-3H3

InChI Key

MLNWKYQMZHIYHQ-UHFFFAOYSA-N

Formula

C18H22O4

SMILES

CC#CC(CC)OC(=O)c1cccc(C(=O)OCCCC)c1

Molecular Weight¹

302.36

• 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°	-64.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-412.37	kJ/mol	Joback Calculated Property
ΔfusH°	41.20	kJ/mol	Joback Calculated Property
ΔvapH°	78.68	kJ/mol	Joback Calculated Property
log10WS	-5.21		Crippen Calculated Property
logPoct/wat	3.602		Crippen Calculated Property
McVol	247.000	ml/mol	McGowan Calculated Property
Pc	1780.34	kPa	Joback Calculated Property
Inp	[2288.00; 2288.00]
Inp	2288.00		NIST
Inp	2288.00		NIST
Tboil	804.04	K	Joback Calculated Property
Tc	1021.90	K	Joback Calculated Property
Tfus	566.98	K	Joback Calculated Property
Vc	0.940	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[711.88; 786.57]	J/mol×K	[804.04; 1021.90]
Cp,gas	711.88	J/mol×K	804.04	Joback Calculated Property
Cp,gas	727.14	J/mol×K	840.35	Joback Calculated Property
Cp,gas	741.25	J/mol×K	876.66	Joback Calculated Property
Cp,gas	754.24	J/mol×K	912.97	Joback Calculated Property
Cp,gas	766.11	J/mol×K	949.28	Joback Calculated Property
Cp,gas	776.88	J/mol×K	985.59	Joback Calculated Property
Cp,gas	786.57	J/mol×K	1021.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl hex-4-yn-3-yl ester.

Sources

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

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