Chemical Properties of Formic acid phenyl ester (CAS 1864-94-4)

InChI

InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H

InChI Key

GEOWCLRLLWTHDN-UHFFFAOYSA-N

Formula

C7H6O2

SMILES

O=COc1ccccc1

Molecular Weight¹

122.12

CAS

1864-94-4

Other Names

• Phenyl formate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4456		Relay (1.0) Calculated Property
ΔcH°liquid	-3343.40 ± 2.80	kJ/mol	NIST
ΔfG°	-137.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-215.70 ± 3.10	kJ/mol	NIST
ΔfH°liquid	-268.60 ± 2.90	kJ/mol	NIST
ΔfusH°	13.98	kJ/mol	Joback Calculated Property
ΔvapH°	[52.90; 52.90]	kJ/mol
ΔvapH°	52.90 ± 0.60	kJ/mol	NIST
ΔvapH°	52.90	kJ/mol	NIST
ΔvapH°	52.90 ± 0.60	kJ/mol	NIST
ΔvapH°	52.90	kJ/mol	NIST
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-1.50		Relay (1.0) Calculated Property
logPoct/wat	1.222		Crippen Calculated Property
McVol	93.170	ml/mol	McGowan Calculated Property
Pc	4205.63	kPa	Joback Calculated Property
Tboil	454.04	K	Relay (1.0) Calculated Property
Tc	680.50	K	Relay (1.0) Calculated Property
Tfus	259.98	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume 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
ΔvapH	[52.90; 52.90]	kJ/mol	[287.00; 287.00]
ΔvapH	52.90 ± 1.00	kJ/mol	287.00	NIST
ΔvapH	52.90 ± 1.00	kJ/mol	287.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[107.54; 253.92]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.23800e+01
Coefficient B			6.38200e-01
Coefficient C			-5.01000e-04
Coefficient D			1.49100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	107.54	J/mol×K	273.00	Calculated Property
Cp,gas	137.30	J/mol×K	353.78	Calculated Property
Cp,gas	162.58	J/mol×K	434.56	Calculated Property
Cp,gas	183.86	J/mol×K	515.33	Calculated Property
Cp,gas	201.61	J/mol×K	596.11	Calculated Property
Cp,gas	216.30	J/mol×K	676.89	Calculated Property
Cp,gas	228.41	J/mol×K	757.67	Calculated Property
Cp,gas	238.40	J/mol×K	838.44	Calculated Property
Cp,gas	246.75	J/mol×K	919.22	Calculated Property
Cp,gas	253.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019065; 0.0003604]	Pa×s	[253.77; 461.71]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-9.96097e+00
Coefficient B			9.38570e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			253.77
Temperature range, max.			461.71
η	0.0019065	Pa×s	253.77	Calculated Property
η	0.0014003	Pa×s	276.87	Calculated Property
η	0.0010785	Pa×s	299.98	Calculated Property
η	0.0008623	Pa×s	323.08	Calculated Property
η	0.0007103	Pa×s	346.19	Calculated Property
η	0.0005995	Pa×s	369.29	Calculated Property
η	0.0005162	Pa×s	392.40	Calculated Property
η	0.0004519	Pa×s	415.50	Calculated Property
η	0.0004012	Pa×s	438.61	Calculated Property
η	0.0003604	Pa×s	461.71	Calculated Property

Similar Compounds

Find more compounds similar to Formic acid phenyl ester.

Sources

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

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