Chemical Properties of (Phenylthio)acetic acid, 1-adamantylmethyl ester

InChI

InChI=1S/C19H24O2S/c20-18(12-22-17-4-2-1-3-5-17)21-13-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-16H,6-13H2

InChI Key

OBBPJCYJLUECGQ-UHFFFAOYSA-N

Formula

C19H24O2S

SMILES

O=C(CSc1ccccc1)OCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

316.46

• 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°	177.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-194.75	kJ/mol	Joback Calculated Property
ΔfusH°	33.00	kJ/mol	Joback Calculated Property
ΔvapH°	74.59	kJ/mol	Joback Calculated Property
log10WS	-4.82		Crippen Calculated Property
logPoct/wat	4.538		Crippen Calculated Property
McVol	246.020	ml/mol	McGowan Calculated Property
Pc	2027.23	kPa	Joback Calculated Property
Inp	[2520.00; 2520.00]
Inp	2520.00		NIST
Inp	2520.00		NIST
Tboil	825.93	K	Joback Calculated Property
Tc	1076.04	K	Joback Calculated Property
Tfus	506.83	K	Joback Calculated Property
Vc	0.929	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[786.45; 907.25]	J/mol×K	[825.93; 1076.04]
Cp,gas	786.45	J/mol×K	825.93	Joback Calculated Property
Cp,gas	807.11	J/mol×K	867.61	Joback Calculated Property
Cp,gas	827.16	J/mol×K	909.30	Joback Calculated Property
Cp,gas	846.90	J/mol×K	950.98	Joback Calculated Property
Cp,gas	866.63	J/mol×K	992.67	Joback Calculated Property
Cp,gas	886.65	J/mol×K	1034.35	Joback Calculated Property
Cp,gas	907.25	J/mol×K	1076.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, 1-adamantylmethyl ester.

Sources

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

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