Chemical Properties of (Phenylthio)acetic acid, 2-methyloct-5-yn-4-yl ester

InChI

InChI=1S/C17H22O2S/c1-4-5-9-15(12-14(2)3)19-17(18)13-20-16-10-7-6-8-11-16/h6-8,10-11,14-15H,4,12-13H2,1-3H3

InChI Key

YBZPKHKRWRYUIK-UHFFFAOYSA-N

Formula

C17H22O2S

SMILES

CCC#CC(CC(C)C)OC(=O)CSc1ccccc1

Molecular Weight¹

290.42

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.5252		Relay (1.0) Calculated Property
ΔfG°	201.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-181.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.82	kJ/mol	Joback Calculated Property
ΔvapH°	87.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Relay (1.0) Calculated Property
logPoct/wat	4.150		Crippen Calculated Property
McVol	241.820	ml/mol	McGowan Calculated Property
Pc	1923.67	kPa	Joback Calculated Property
Inp	[2022.00; 2022.00]
Inp	2022.00		NIST
Inp	2022.00		NIST
Tboil	600.72	K	Relay (1.0) Calculated Property
Tc	815.64	K	Relay (1.0) Calculated Property
Tfus	290.28	K	Relay (1.0) Calculated Property
Vc	0.824	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[670.31; 752.56]	J/mol×K	[768.23; 1002.50]
Cp,gas	670.31	J/mol×K	768.23	Joback Calculated Property
Cp,gas	687.15	J/mol×K	807.27	Joback Calculated Property
Cp,gas	702.69	J/mol×K	846.32	Joback Calculated Property
Cp,gas	716.96	J/mol×K	885.36	Joback Calculated Property
Cp,gas	730.01	J/mol×K	924.41	Joback Calculated Property
Cp,gas	741.86	J/mol×K	963.45	Joback Calculated Property
Cp,gas	752.56	J/mol×K	1002.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, 2-methyloct-5-yn-4-yl ester.

Sources

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

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