Chemical Properties of 2-Propen-1-ol, 3-phenyl-, formate (CAS 104-65-4)

InChI

InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+

InChI Key

LBHJXKYRYCUGPD-QPJJXVBHSA-N

Formula

C10H10O2

SMILES

O=COCC=Cc1ccccc1

Molecular Weight¹

162.19

CAS

104-65-4

Other Names

• Cinnamyl alcohol, formate
• «gamma»-Phenylallyl formate
• Cinnamyl formate
• Cinnamyl methanoate
• Formic acid, cinnamyl ester
• 3-Phenyl-2-propen-1-yl formate

• ω : Acentric Factor.
• 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_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.
• I : Polar retention indices.
• 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	0.4412		Relay (1.0) Calculated Property
ΔfG°	-32.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-169.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.95	kJ/mol	Joback Calculated Property
ΔvapH°	68.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-2.57		Relay (1.0) Calculated Property
logPoct/wat	1.873		Crippen Calculated Property
McVol	131.140	ml/mol	McGowan Calculated Property
Pc	3163.27	kPa	Joback Calculated Property
Inp	[1330.00; 1332.00]
Inp	1332.00		NIST
Inp	1332.00		NIST
Inp	1330.00		NIST
Inp	1330.00		NIST
Inp	1330.00		NIST
I	[2094.00; 2094.00]
I	2094.00		NIST
I	2094.00		NIST
I	2094.00		NIST
Tboil	519.18	K	Relay (1.0) Calculated Property
Tc	728.32	K	Relay (1.0) Calculated Property
Tfus	280.41	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.18; 378.11]	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			-4.92890e+01
Coefficient B			9.43200e-01
Coefficient C			-7.48000e-04
Coefficient D			2.32200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.18	J/mol×K	273.00	Calculated Property
Cp,gas	201.06	J/mol×K	353.78	Calculated Property
Cp,gas	238.39	J/mol×K	434.56	Calculated Property
Cp,gas	269.91	J/mol×K	515.33	Calculated Property
Cp,gas	296.35	J/mol×K	596.11	Calculated Property
Cp,gas	318.45	J/mol×K	676.89	Calculated Property
Cp,gas	336.94	J/mol×K	757.67	Calculated Property
Cp,gas	352.56	J/mol×K	838.44	Calculated Property
Cp,gas	366.04	J/mol×K	919.22	Calculated Property
Cp,gas	378.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021940; 0.0003266]	Pa×s	[282.50; 513.11]	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			-1.03602e+01
Coefficient B			1.19729e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			282.50
Temperature range, max.			513.11
η	0.0021940	Pa×s	282.50	Calculated Property
η	0.0015423	Pa×s	308.12	Calculated Property
η	0.0011445	Pa×s	333.75	Calculated Property
η	0.0008862	Pa×s	359.37	Calculated Property
η	0.0007099	Pa×s	384.99	Calculated Property
η	0.0005847	Pa×s	410.62	Calculated Property
η	0.0004927	Pa×s	436.24	Calculated Property
η	0.0004231	Pa×s	461.86	Calculated Property
η	0.0003692	Pa×s	487.48	Calculated Property
η	0.0003266	Pa×s	513.11	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propen-1-ol, 3-phenyl-, formate.

Sources

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

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